#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ibk s ILE 4 N 0.00 1.07 -0.75 3.15 1.01 0.11 -4.31 121.20 121.47 1ibk s ILE 4 Ca 0.00 -0.75 -0.23 0.00 0.00 0.00 0.00 60.65 59.67 1ibk s ILE 4 Cb 0.00 -1.34 0.07 0.00 0.01 0.00 0.00 42.46 41.20 1ibk s ILE 4 CO 0.00 -0.00 1.11 -0.60 0.00 0.00 0.00 174.94 175.45 1ibk s ARG 5 N 1.63 3.24 -0.48 2.79 3.52 0.39 -1.95 118.95 128.09 1ibk s ARG 5 Ca -0.01 -0.85 -0.14 0.00 -0.13 0.00 0.00 55.73 54.60 1ibk s ARG 5 Cb -0.16 -4.42 0.10 0.00 -1.56 0.00 0.00 34.95 28.90 1ibk s ARG 5 CO -0.07 -1.93 0.40 0.96 -0.81 0.00 0.00 175.30 173.85 1ibk s ILE 6 N 4.36 4.98 -0.57 4.11 -5.25 -1.25 -1.87 121.20 125.71 1ibk s ILE 6 Ca 0.29 -1.31 -0.19 0.00 -0.99 0.00 0.00 60.65 58.45 1ibk s ILE 6 Cb -0.11 -4.08 0.09 0.00 2.95 0.00 0.00 42.46 41.31 1ibk s ILE 6 CO 0.07 -0.67 0.69 -0.75 -1.79 0.00 0.00 174.94 172.48 1ibk s LYS 7 N 1.57 3.07 0.04 0.37 2.20 0.28 -4.50 119.74 122.78 1ibk s LYS 7 Ca 0.04 -1.18 -0.23 0.00 -0.36 0.00 0.00 55.97 54.24 1ibk s LYS 7 Cb -0.26 -4.22 -0.06 0.00 -1.51 0.00 0.00 37.83 31.78 1ibk s LYS 7 CO 0.04 -1.46 0.68 -0.51 -0.36 0.00 0.00 175.35 173.74 1ibk s LEU 8 N 2.72 4.46 -0.01 5.43 1.43 -0.86 -1.48 118.68 130.38 1ibk s LEU 8 Ca 0.13 1.34 -0.00 0.00 -1.03 0.00 0.00 54.13 54.56 1ibk s LEU 8 Cb -0.22 -3.07 0.01 0.00 0.03 0.00 0.00 46.19 42.93 1ibk s LEU 8 CO 0.08 0.10 0.02 0.00 0.23 0.00 0.00 176.35 176.79 1ibk s ARG 9 N -0.37 0.01 0.09 1.70 1.70 -0.98 -1.57 118.95 119.52 1ibk s ARG 9 Ca 0.34 0.07 -0.18 0.00 -0.47 0.00 0.00 55.73 55.49 1ibk s ARG 9 Cb -0.20 -0.06 0.04 0.00 -0.57 0.00 0.00 34.95 34.16 1ibk s ARG 9 CO 0.21 -0.05 0.43 0.20 -1.08 0.00 0.00 175.30 175.01 1ibk s GLY 10 N 0.31 -0.31 0.16 3.88 0.00 -1.11 -2.79 107.32 107.46 1ibk s GLY 10 Ca -0.03 0.20 -0.02 0.00 0.00 0.00 0.00 44.72 44.87 1ibk s GLY 10 CO -0.01 -0.07 1.39 0.74 0.00 0.00 0.00 173.10 175.15 1ibk h PHE 11 N 2.64 0.53 -3.33 1.90 0.05 -1.79 -2.18 116.94 114.76 1ibk h PHE 11 Ca -0.33 -0.25 -0.64 0.00 3.82 0.00 0.00 57.97 60.57 1ibk h PHE 11 Cb 1.23 -0.07 -0.22 0.00 2.00 0.00 0.00 35.95 38.89 1ibk h PHE 11 CO 0.36 1.03 -0.68 0.34 -0.18 0.00 0.00 178.31 179.17 1ibk s ASP 12 N -7.00 4.66 0.15 2.17 -1.08 -1.26 -4.72 116.67 109.60 1ibk s ASP 12 Ca -0.05 -0.15 0.04 0.00 -0.52 0.00 0.00 52.55 51.86 1ibk s ASP 12 Cb 0.10 -1.71 -0.06 0.00 -1.46 0.00 0.00 42.92 39.78 1ibk s ASP 12 CO 0.84 0.18 1.34 1.12 0.52 0.00 0.00 175.17 179.18 1ibk h HIS 13 N 6.59 0.19 -0.67 -5.34 2.07 -1.95 -3.03 115.15 113.00 1ibk h HIS 13 Ca -0.31 -0.11 0.19 0.00 -2.85 0.00 0.00 60.37 57.29 1ibk h HIS 13 Cb 1.19 -0.02 -0.03 0.00 2.57 0.00 0.00 27.41 31.13 1ibk h HIS 13 CO 0.53 0.98 0.53 0.87 -3.07 0.00 0.00 177.93 177.76 1ibk h LYS 14 N 0.06 0.00 0.00 5.12 1.57 -1.97 0.21 116.57 121.56 1ibk h LYS 14 Ca -0.04 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.74 1ibk h LYS 14 Cb 1.60 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.91 1ibk h LYS 14 CO 0.13 0.00 0.00 2.41 -0.57 0.00 0.00 179.45 181.42 1ibk n THR 15 N -4.15 0.00 -0.07 -0.16 -1.04 -1.15 -3.93 114.28 103.79 1ibk n THR 15 Ca 0.13 0.62 0.20 0.00 -2.04 0.00 0.00 64.05 62.96 1ibk n THR 15 Cb 0.78 -1.41 0.64 0.00 -1.82 0.00 0.00 70.33 68.52 1ibk n THR 15 CO 0.00 0.00 0.00 -0.07 -0.64 0.00 0.00 175.07 174.36 1ibk h LEU 16 N 0.00 0.12 0.00 -4.42 3.38 -1.51 1.82 115.31 114.69 1ibk h LEU 16 Ca 0.00 0.01 0.00 0.00 0.09 0.00 0.00 57.88 57.98 1ibk h LEU 16 Cb 0.00 -0.02 0.00 0.00 0.09 0.00 0.00 40.66 40.73 1ibk h LEU 16 CO 0.00 0.06 0.00 0.47 0.09 0.00 0.00 178.44 179.06 1ibk n ASP 17 N -4.40 0.00 0.00 -0.43 8.00 0.74 -1.97 116.55 118.49 1ibk n ASP 17 Ca 0.12 -0.09 0.00 0.00 0.71 0.00 0.00 54.79 55.53 1ibk n ASP 17 Cb 0.62 -0.08 0.00 0.00 -0.02 0.00 0.00 41.12 41.65 1ibk n ASP 17 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1ibk n ALA 18 N -1.08 2.74 0.07 2.24 0.00 0.38 -4.55 120.51 120.31 1ibk n ALA 18 Ca 0.04 0.00 -0.08 0.00 0.00 0.00 0.00 53.44 53.40 1ibk n ALA 18 Cb 0.03 0.22 -0.05 0.00 0.00 0.00 0.00 19.45 19.65 1ibk n ALA 18 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.50 178.53 1ibk h SER 19 N 0.00 -0.71 -0.04 0.00 0.87 0.24 0.32 113.55 114.22 1ibk h SER 19 Ca 0.00 0.07 0.01 0.00 -1.23 0.00 0.00 61.79 60.64 1ibk h SER 19 Cb 0.44 0.25 -0.00 0.00 -0.44 0.00 0.00 62.40 62.65 1ibk h SER 19 CO 0.00 -0.27 0.08 0.00 -0.53 0.00 0.00 176.83 176.11 1ibk h ALA 20 N -1.16 1.42 0.00 6.23 0.00 -1.63 0.82 119.26 124.94 1ibk h ALA 20 Ca -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.90 1ibk h ALA 20 Cb 0.36 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.16 1ibk h ALA 20 CO -0.11 -0.10 0.00 0.37 0.00 0.00 0.00 179.25 179.41 1ibk h GLN 21 N 0.00 0.00 0.09 0.00 5.75 -0.47 -0.40 115.11 120.08 1ibk h GLN 21 Ca 0.02 0.00 -0.00 0.00 -0.15 0.00 0.00 58.65 58.52 1ibk h GLN 21 Cb 0.18 0.00 0.00 0.00 1.07 0.00 0.00 27.48 28.73 1ibk h GLN 21 CO -0.00 0.00 -0.04 0.87 -2.65 0.00 0.00 178.83 177.01 1ibk h LYS 22 N 0.00 -0.12 0.00 1.69 1.57 0.21 -3.18 116.57 116.75 1ibk h LYS 22 Ca 0.00 0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.79 1ibk h LYS 22 Cb 0.16 0.03 0.00 0.00 0.08 0.00 0.00 32.23 32.50 1ibk h LYS 22 CO 0.00 -0.08 0.59 0.82 -0.57 0.00 0.00 179.45 180.21 1ibk h ILE 23 N -0.36 0.00 0.00 1.86 5.03 -1.48 0.20 117.51 122.75 1ibk h ILE 23 Ca -0.01 0.00 0.00 0.00 -0.12 0.00 0.00 64.86 64.73 1ibk h ILE 23 Cb 0.09 0.38 0.00 0.00 -3.03 0.00 0.00 36.82 34.26 1ibk h ILE 23 CO 0.02 0.00 0.00 0.52 -0.68 0.00 0.00 178.15 178.01 1ibk n VAL 24 N -2.66 0.00 0.31 1.67 0.31 -0.19 -3.67 118.33 114.09 1ibk n VAL 24 Ca -0.01 0.71 0.05 0.00 -0.01 0.00 0.00 64.34 65.08 1ibk n VAL 24 Cb 0.62 -1.44 0.24 0.00 -0.91 0.00 0.00 33.84 32.34 1ibk n VAL 24 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 1ibk n GLU 25 N -0.46 0.02 0.00 5.55 1.02 -0.93 -3.22 120.64 122.62 1ibk n GLU 25 Ca 0.00 0.36 0.00 0.00 -0.02 0.00 0.00 57.16 57.50 1ibk n GLU 25 Cb 0.00 -1.55 0.00 0.00 -0.02 0.00 0.00 31.44 29.87 1ibk n GLU 25 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1ibk n ALA 26 N -1.54 0.00 0.30 0.62 0.00 0.66 -3.81 120.51 116.74 1ibk n ALA 26 Ca 0.02 0.00 0.14 0.00 0.00 0.00 0.00 53.44 53.60 1ibk n ALA 26 Cb 0.11 0.00 0.68 0.00 0.00 0.00 0.00 19.45 20.25 1ibk n ALA 26 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1ibk h ALA 27 N -2.00 1.54 0.00 0.00 0.00 -1.74 -2.87 119.26 114.18 1ibk h ALA 27 Ca 0.00 -0.00 -0.02 0.00 0.00 0.00 0.00 54.91 54.88 1ibk h ALA 27 Cb 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 17.79 1ibk h ALA 27 CO 0.00 -0.49 0.03 0.54 0.00 0.00 0.00 179.25 179.33 1ibk n ARG 28 N -2.91 0.55 -0.06 0.00 1.74 -1.20 -0.92 116.66 113.86 1ibk n ARG 28 Ca -0.00 -0.12 0.00 0.00 -0.77 0.00 0.00 57.85 56.95 1ibk n ARG 28 Cb 0.52 -1.41 0.00 0.00 -1.02 0.00 0.00 32.46 30.55 1ibk n ARG 28 CO 0.00 0.00 0.00 0.54 -1.52 0.00 0.00 177.63 176.65 1ibk n ARG 29 N 2.07 0.00 -0.39 5.56 1.74 -1.09 -4.90 116.66 119.66 1ibk n ARG 29 Ca 0.05 -0.18 -0.00 0.00 -0.77 0.00 0.00 57.85 56.95 1ibk n ARG 29 Cb 0.27 -0.16 -0.00 0.00 -1.02 0.00 0.00 32.46 31.54 1ibk n ARG 29 CO 0.00 0.00 0.00 -1.13 -1.52 0.00 0.00 177.63 174.98 1ibk n SER 30 N 0.00 -0.06 0.00 0.55 3.41 -0.10 -5.05 113.62 112.38 1ibk n SER 30 Ca 0.00 -0.75 0.00 0.00 -0.26 0.00 0.00 58.87 57.86 1ibk n SER 30 Cb 0.51 0.02 0.00 0.00 -0.26 0.00 0.00 64.21 64.47 1ibk n SER 30 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1ibk n GLY 31 N 0.00 2.13 3.57 5.00 0.00 -1.12 -4.47 105.19 110.30 1ibk n GLY 31 Ca -0.02 -0.65 -0.40 0.00 0.00 0.00 0.00 46.02 44.96 1ibk n GLY 31 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1ibk n ALA 32 N -3.00 -0.21 0.66 4.61 0.00 -1.16 -4.78 120.51 116.63 1ibk n ALA 32 Ca 0.00 0.11 0.05 0.00 0.00 0.00 0.00 53.44 53.60 1ibk n ALA 32 Cb 0.00 -2.02 0.31 0.00 0.00 0.00 0.00 19.45 17.74 1ibk n ALA 32 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.50 178.44 1ibk n GLN 33 N -0.19 0.33 -1.32 0.00 7.27 -1.26 -4.63 117.38 117.59 1ibk n GLN 33 Ca 0.11 0.00 0.14 0.00 0.07 0.00 0.00 57.00 57.32 1ibk n GLN 33 Cb 0.43 -1.49 -0.08 0.00 2.41 0.00 0.00 30.24 31.52 1ibk n GLN 33 CO 0.00 0.00 0.00 0.28 0.07 0.00 0.00 177.06 177.41 1ibk n VAL 34 N -0.99 -1.06 0.03 1.69 0.31 -1.26 -4.39 118.33 112.67 1ibk n VAL 34 Ca 0.08 0.92 -0.10 0.00 -0.01 0.00 0.00 64.34 65.23 1ibk n VAL 34 Cb 0.04 -1.41 0.07 0.00 -0.91 0.00 0.00 33.84 31.63 1ibk n VAL 34 CO 0.00 0.00 0.00 -1.20 -1.32 0.00 0.00 176.83 174.31 1ibk n SER 35 N -3.96 3.56 -1.26 4.52 7.64 -0.88 -5.01 113.62 118.23 1ibk n SER 35 Ca -0.08 -2.67 0.16 0.00 1.01 0.00 0.00 58.87 57.29 1ibk n SER 35 Cb 0.60 -0.67 -0.05 0.00 -1.01 0.00 0.00 64.21 63.08 1ibk n SER 35 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1ibk n GLY 36 N -0.10 -1.97 3.63 0.23 0.00 -1.26 -4.49 105.19 101.24 1ibk n GLY 36 Ca 0.24 -0.90 -0.43 0.00 0.00 0.00 0.00 46.02 44.93 1ibk n GLY 36 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1ibk s PRO 37 N -2.86 3.99 -0.21 1.61 0.04 -1.26 -3.44 135.00 132.87 1ibk s PRO 37 Ca 0.00 1.06 -0.19 0.00 0.04 0.00 0.00 61.00 61.92 1ibk s PRO 37 Cb 0.00 -3.80 -0.03 0.00 0.04 0.00 0.00 34.50 30.71 1ibk s PRO 37 CO 0.00 -1.02 0.53 0.42 0.04 0.00 0.00 177.00 176.98 1ibk s ILE 38 N 3.94 5.09 0.00 0.56 1.01 -1.26 -4.81 121.20 125.73 1ibk s ILE 38 Ca 0.49 0.97 0.00 0.00 0.00 0.00 0.00 60.65 62.11 1ibk s ILE 38 Cb -0.13 -3.85 0.00 0.00 0.01 0.00 0.00 42.46 38.49 1ibk s ILE 38 CO 0.19 0.15 0.74 -0.81 0.00 0.00 0.00 174.94 175.22 1ibk n PRO 39 N 4.94 0.00 -0.88 2.79 -0.04 -1.26 -0.80 135.00 139.75 1ibk n PRO 39 Ca -0.04 0.55 0.00 0.00 -0.04 0.00 0.00 63.50 63.97 1ibk n PRO 39 Cb 0.50 -1.24 0.00 0.00 -0.04 0.00 0.00 33.50 32.72 1ibk n PRO 39 CO 0.00 0.00 0.00 -0.11 -0.04 0.00 0.00 175.50 175.35 1ibk n LEU 40 N -1.69 -2.68 -4.32 1.53 0.00 -1.26 -3.07 117.00 105.52 1ibk n LEU 40 Ca 0.00 0.50 -0.38 0.00 0.00 0.00 0.00 56.01 56.14 1ibk n LEU 40 Cb 0.00 -1.35 0.03 0.00 0.00 0.00 0.00 43.42 42.10 1ibk n LEU 40 CO 0.00 -0.33 -0.39 -0.81 0.00 0.00 0.00 177.39 175.86 1ibk n PRO 41 N 0.30 0.19 -4.37 1.96 -0.04 -1.26 -4.01 135.00 127.77 1ibk n PRO 41 Ca 0.00 0.08 -0.32 0.00 -0.04 0.00 0.00 63.50 63.22 1ibk n PRO 41 Cb 0.00 -1.35 -0.10 0.00 -0.04 0.00 0.00 33.50 32.02 1ibk n PRO 41 CO 0.00 0.00 0.00 0.99 -0.04 0.00 0.00 175.50 176.45 1ibk s THR 42 N -1.91 3.92 -0.36 0.52 2.01 -1.26 -4.34 115.64 114.22 1ibk s THR 42 Ca 0.60 -0.67 -0.07 0.00 0.31 0.00 0.00 61.69 61.86 1ibk s THR 42 Cb -0.42 -2.73 0.05 0.00 0.01 0.00 0.00 72.50 69.41 1ibk s THR 42 CO 0.63 0.39 0.15 -0.13 -0.69 0.00 0.00 174.62 174.97 1ibk s ARG 43 N -1.46 2.61 0.20 4.92 0.52 -1.19 -5.01 118.95 119.54 1ibk s ARG 43 Ca 0.18 -1.25 -0.17 0.00 -0.52 0.00 0.00 55.73 53.97 1ibk s ARG 43 Cb -0.11 -3.55 -0.08 0.00 0.52 0.00 0.00 34.95 31.73 1ibk s ARG 43 CO 0.09 -0.74 0.66 0.08 0.02 0.00 0.00 175.30 175.41 1ibk s VAL 44 N 1.41 4.69 -0.33 3.52 1.01 -1.26 -3.45 120.40 125.99 1ibk s VAL 44 Ca -0.00 1.08 -0.01 0.00 0.00 0.00 0.00 61.98 63.05 1ibk s VAL 44 Cb -0.20 -3.79 0.07 0.00 0.00 0.00 0.00 36.38 32.46 1ibk s VAL 44 CO 0.03 0.18 0.05 -0.13 0.00 0.00 0.00 175.10 175.23 1ibk s ARG 45 N -2.07 2.16 0.41 2.72 1.81 -1.24 -4.90 118.95 117.84 1ibk s ARG 45 Ca 0.42 -1.51 -0.08 0.00 -1.72 0.00 0.00 55.73 52.84 1ibk s ARG 45 Cb -0.15 -3.27 -0.05 0.00 -0.45 0.00 0.00 34.95 31.02 1ibk s ARG 45 CO 0.20 -0.78 0.75 1.03 -0.68 0.00 0.00 175.30 175.82 1ibk s ARG 46 N 1.16 3.69 -0.07 3.54 0.52 -1.26 -0.01 118.95 126.52 1ibk s ARG 46 Ca 0.00 0.34 -0.03 0.00 -0.52 0.00 0.00 55.73 55.53 1ibk s ARG 46 Cb -0.20 -2.41 0.04 0.00 0.52 0.00 0.00 34.95 32.89 1ibk s ARG 46 CO -0.03 -0.06 0.14 -0.06 0.02 0.00 0.00 175.30 175.31 1ibk s PHE 47 N -2.45 -0.15 -0.20 -0.53 0.40 0.86 -4.91 117.98 111.01 1ibk s PHE 47 Ca 0.49 0.52 0.01 0.00 -0.60 0.00 0.00 56.93 57.36 1ibk s PHE 47 Cb -0.10 -0.22 0.03 0.00 0.51 0.00 0.00 43.02 43.23 1ibk s PHE 47 CO 0.35 -0.22 -0.16 0.99 0.70 0.00 0.00 175.22 176.87 1ibk s THR 48 N 1.88 2.01 -0.06 0.64 2.01 -1.26 -0.21 115.64 120.65 1ibk s THR 48 Ca -0.01 -1.09 0.01 0.00 0.31 0.00 0.00 61.69 60.91 1ibk s THR 48 Cb -0.12 -1.92 0.02 0.00 0.01 0.00 0.00 72.50 70.49 1ibk s THR 48 CO -0.05 0.36 -0.07 0.68 -0.69 0.00 0.00 174.62 174.84 1ibk s VAL 49 N 1.27 0.79 -0.29 3.82 -7.23 -1.09 -5.05 120.40 112.63 1ibk s VAL 49 Ca 0.01 -0.25 -0.42 0.00 -1.81 0.00 0.00 61.98 59.51 1ibk s VAL 49 Cb -0.15 -0.78 -0.17 0.00 0.56 0.00 0.00 36.38 35.83 1ibk s VAL 49 CO -0.10 0.29 1.61 -0.38 -0.31 0.00 0.00 175.10 176.21 1ibk n ILE 50 N 4.14 0.16 -0.13 -0.62 5.41 -1.26 -3.27 119.36 123.80 1ibk n ILE 50 Ca -0.22 -0.03 -0.05 0.00 1.00 0.00 0.00 62.75 63.45 1ibk n ILE 50 Cb 0.51 -0.87 0.01 0.00 -0.71 0.00 0.00 39.64 38.58 1ibk n ILE 50 CO 0.00 0.00 0.00 0.03 0.00 0.00 0.00 176.55 176.58 1ibk h ARG 51 N 5.95 -0.15 -6.37 0.38 -0.00 -1.80 -3.42 114.38 108.98 1ibk h ARG 51 Ca -0.46 0.01 -0.47 0.00 -0.50 0.00 0.00 59.98 58.56 1ibk h ARG 51 Cb 1.34 0.03 0.00 0.00 0.00 0.00 0.00 29.97 31.35 1ibk h ARG 51 CO 0.93 -0.10 -0.26 0.20 0.00 0.00 0.00 179.97 180.74 1ibk s GLY 52 N -3.06 1.99 0.24 0.04 0.00 -1.26 -4.97 107.32 100.30 1ibk s GLY 52 Ca -0.14 -1.80 -0.02 0.00 0.00 0.00 0.00 44.72 42.75 1ibk s GLY 52 CO 0.70 -1.63 0.32 -1.55 0.00 0.00 0.00 173.10 170.94 1ibk n PRO 53 N -1.85 0.11 -0.46 2.90 -0.04 -1.26 -4.83 135.00 129.57 1ibk n PRO 53 Ca 0.08 -0.70 0.00 0.00 -0.04 0.00 0.00 63.50 62.83 1ibk n PRO 53 Cb 0.61 -0.27 0.00 0.00 -0.04 0.00 0.00 33.50 33.80 1ibk n PRO 53 CO 0.00 0.00 0.00 0.34 -0.04 0.00 0.00 175.50 175.80 1ibk n PHE 54 N -2.08 0.00 -4.57 0.54 7.35 -1.26 -4.68 117.46 112.76 1ibk n PHE 54 Ca 0.05 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.74 1ibk n PHE 54 Cb 0.17 -0.22 0.00 0.00 0.35 0.00 0.00 39.48 39.78 1ibk n PHE 54 CO 0.00 0.00 0.00 0.36 -0.76 0.00 0.00 176.76 176.36 1ibk n LYS 55 N 1.57 0.00 -1.42 -4.13 2.85 -1.26 -4.96 118.16 110.81 1ibk n LYS 55 Ca 0.00 0.00 -0.04 0.00 -1.05 0.00 0.00 58.31 57.22 1ibk n LYS 55 Cb 0.00 0.00 -0.01 0.00 -0.65 0.00 0.00 35.03 34.37 1ibk n LYS 55 CO 0.00 0.00 0.00 0.72 -0.05 0.00 0.00 177.40 178.07 1ibk n HIS 56 N -0.03 -0.06 0.00 5.58 8.25 -1.26 -4.78 115.22 122.91 1ibk n HIS 56 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.46 1ibk n HIS 56 Cb 0.00 -1.28 0.00 0.00 1.12 0.00 0.00 29.99 29.83 1ibk n HIS 56 CO 0.00 0.00 0.00 0.36 0.64 0.00 0.00 176.34 177.34 1ibk n LYS 57 N -2.43 0.00 0.00 -0.41 2.85 -1.26 -0.38 118.16 116.53 1ibk n LYS 57 Ca -0.05 0.00 0.00 0.00 -1.05 0.00 0.00 58.31 57.21 1ibk n LYS 57 Cb 0.27 0.00 0.00 0.00 -0.65 0.00 0.00 35.03 34.65 1ibk n LYS 57 CO 0.00 0.00 0.00 -0.25 -0.05 0.00 0.00 177.40 177.10 1ibk n ASP 58 N -2.84 1.09 0.00 -5.58 8.00 -1.26 -4.35 116.55 111.60 1ibk n ASP 58 Ca 0.00 -0.94 0.00 0.00 0.71 0.00 0.00 54.79 54.56 1ibk n ASP 58 Cb 0.00 -0.24 0.00 0.00 -0.02 0.00 0.00 41.12 40.86 1ibk n ASP 58 CO 0.00 0.00 0.00 -1.20 -0.39 0.00 0.00 177.20 175.61 1ibk n SER 59 N 0.59 0.00 0.00 -2.24 7.64 0.49 -4.98 113.62 115.12 1ibk n SER 59 Ca 0.00 0.01 0.00 0.00 1.01 0.00 0.00 58.87 59.89 1ibk n SER 59 Cb 0.20 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.40 1ibk n SER 59 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 1ibk n ARG 60 N -0.09 0.00 -1.83 1.43 3.00 -1.20 -4.53 116.66 113.44 1ibk n ARG 60 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.85 57.84 1ibk n ARG 60 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32.46 32.46 1ibk n ARG 60 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.63 175.72 1ibk n GLU 61 N 0.00 -3.91 -4.23 5.56 2.13 -1.26 -2.67 120.64 116.27 1ibk n GLU 61 Ca 0.00 2.82 -0.35 0.00 0.66 0.00 0.00 57.16 60.28 1ibk n GLU 61 Cb 0.00 -3.24 -0.08 0.00 0.27 0.00 0.00 31.44 28.38 1ibk n GLU 61 CO 0.00 0.00 0.00 -1.01 -0.41 0.00 0.00 177.13 175.71 1ibk s HIS 62 N -1.66 3.28 -0.04 4.31 3.76 -1.26 -3.16 115.29 120.52 1ibk s HIS 62 Ca 0.00 0.28 0.03 0.00 -0.15 0.00 0.00 55.06 55.22 1ibk s HIS 62 Cb 0.00 -1.82 0.00 0.00 1.11 0.00 0.00 32.58 31.87 1ibk s HIS 62 CO 0.00 0.55 -0.12 -0.06 -0.85 0.00 0.00 174.74 174.25 1ibk s PHE 63 N -0.94 1.31 0.38 1.40 2.99 0.71 -4.98 117.98 118.84 1ibk s PHE 63 Ca 0.14 -0.38 0.03 0.00 0.00 0.00 0.00 56.93 56.73 1ibk s PHE 63 Cb -0.12 -0.92 -0.04 0.00 0.00 0.00 0.00 43.02 41.95 1ibk s PHE 63 CO 0.03 -0.16 0.09 -1.83 -0.00 0.00 0.00 175.22 173.36 1ibk s GLU 64 N 0.24 1.83 -0.41 0.44 4.04 -1.25 0.29 118.70 123.89 1ibk s GLU 64 Ca -0.06 -2.09 0.06 0.00 0.04 0.00 0.00 54.97 52.93 1ibk s GLU 64 Cb -0.11 -0.75 0.22 0.00 0.02 0.00 0.00 34.13 33.51 1ibk s GLU 64 CO 0.02 -0.36 0.50 -0.11 -1.84 0.00 0.00 175.26 173.46 1ibk n LEU 65 N -0.84 -0.49 -4.58 1.83 7.94 0.99 -4.90 117.00 116.95 1ibk n LEU 65 Ca -0.05 -4.38 -0.44 0.00 -1.11 0.00 0.00 56.01 50.02 1ibk n LEU 65 Cb 0.66 0.63 -0.04 0.00 0.53 0.00 0.00 43.42 45.20 1ibk n LEU 65 CO 0.38 1.99 1.84 -2.11 -1.11 0.00 0.00 177.39 178.37 1ibk n ARG 66 N 1.99 1.85 -3.53 1.96 1.85 -1.26 -3.62 116.66 115.90 1ibk n ARG 66 Ca 0.23 0.51 -0.41 0.00 -1.00 0.00 0.00 57.85 57.18 1ibk n ARG 66 Cb 0.52 -3.10 -0.08 0.00 -1.05 0.00 0.00 32.46 28.75 1ibk n ARG 66 CO 0.00 0.00 0.00 0.99 -0.01 0.00 0.00 177.63 178.61 1ibk s THR 67 N 8.00 4.34 0.48 8.89 2.01 -1.22 -4.51 115.64 133.63 1ibk s THR 67 Ca 1.02 -1.80 -0.03 0.00 0.31 0.00 0.00 61.69 61.19 1ibk s THR 67 Cb -0.43 -3.84 -0.02 0.00 0.01 0.00 0.00 72.50 68.22 1ibk s THR 67 CO 0.38 -0.79 0.75 -1.00 -0.69 0.00 0.00 174.62 173.27 1ibk s HIS 68 N 1.33 3.41 0.33 4.92 0.09 -0.82 -3.15 115.29 121.41 1ibk s HIS 68 Ca 0.06 0.59 0.07 0.00 -0.00 0.00 0.00 55.06 55.78 1ibk s HIS 68 Cb -0.26 -2.34 -0.06 0.00 -0.00 0.00 0.00 32.58 29.91 1ibk s HIS 68 CO -0.01 -0.36 -0.04 -0.80 -0.00 0.00 0.00 174.74 173.54 1ibk s ASN 69 N -4.16 3.15 -0.13 1.40 0.01 -1.26 -2.75 114.94 111.19 1ibk s ASN 69 Ca 0.48 -1.26 -0.29 0.00 -0.71 0.00 0.00 52.86 51.08 1ibk s ASN 69 Cb -0.10 -0.24 0.09 0.00 0.41 0.00 0.00 41.25 41.41 1ibk s ASN 69 CO 0.42 -0.37 0.83 -0.13 -1.51 0.00 0.00 177.10 176.34 1ibk s ARG 70 N -3.72 0.82 0.02 -0.60 1.81 -0.61 -4.44 118.95 112.23 1ibk s ARG 70 Ca 0.32 0.34 -0.01 0.00 -1.72 0.00 0.00 55.73 54.66 1ibk s ARG 70 Cb 0.05 0.39 -0.00 0.00 -0.45 0.00 0.00 34.95 34.94 1ibk s ARG 70 CO 0.15 -0.23 -0.02 -0.11 -0.68 0.00 0.00 175.30 174.40 1ibk n LEU 71 N 1.18 0.48 0.00 2.53 -0.00 0.02 -2.02 117.00 119.18 1ibk n LEU 71 Ca -0.15 0.07 0.00 0.00 -0.00 0.00 0.00 56.01 55.93 1ibk n LEU 71 Cb 0.57 -0.22 0.00 0.00 -0.00 0.00 0.00 43.42 43.77 1ibk n LEU 71 CO 0.17 -0.56 0.00 0.52 -0.00 0.00 0.00 177.39 177.52 1ibk n VAL 72 N -2.94 0.00 -1.38 1.96 0.31 -1.22 -4.22 118.33 110.83 1ibk n VAL 72 Ca -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.32 1ibk n VAL 72 Cb 0.04 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 32.97 1ibk n VAL 72 CO 0.00 0.00 0.00 -0.67 -1.32 0.00 0.00 176.83 174.84 1ibk n ASP 73 N 4.85 -4.43 -4.30 4.52 2.03 -1.26 -2.81 116.55 115.14 1ibk n ASP 73 Ca 0.00 0.58 -0.36 0.00 0.52 0.00 0.00 54.79 55.53 1ibk n ASP 73 Cb 0.00 -2.36 -0.13 0.00 -0.72 0.00 0.00 41.12 37.91 1ibk n ASP 73 CO 0.00 0.00 0.00 -0.63 -1.92 0.00 0.00 177.20 174.65 1ibk s ILE 74 N -0.19 3.59 0.46 5.18 1.01 -0.82 -2.06 121.20 128.37 1ibk s ILE 74 Ca 0.00 -0.74 0.05 0.00 0.00 0.00 0.00 60.65 59.96 1ibk s ILE 74 Cb 0.00 -2.81 0.02 0.00 0.01 0.00 0.00 42.46 39.67 1ibk s ILE 74 CO 0.00 0.17 0.64 -0.63 0.00 0.00 0.00 174.94 175.12 1ibk s ILE 75 N 1.45 3.01 -0.38 2.92 1.01 -1.26 0.07 121.20 128.02 1ibk s ILE 75 Ca 0.02 -0.85 -0.10 0.00 0.00 0.00 0.00 60.65 59.73 1ibk s ILE 75 Cb -0.17 -3.06 0.01 0.00 0.01 0.00 0.00 42.46 39.26 1ibk s ILE 75 CO -0.00 -0.03 0.36 0.59 0.00 0.00 0.00 174.94 175.85 1ibk n ASN 76 N -2.03 -8.00 -4.56 3.58 3.02 -1.26 -3.00 115.26 103.01 1ibk n ASN 76 Ca 0.07 0.91 -0.35 0.00 -0.03 0.00 0.00 54.58 55.18 1ibk n ASN 76 Cb 0.59 -5.37 -0.04 0.00 -0.61 0.00 0.00 39.78 34.35 1ibk n ASN 76 CO 0.00 0.00 0.00 -2.16 -2.62 0.00 0.00 177.26 172.48 1ibk s PRO 77 N -2.21 3.07 -1.03 3.52 0.04 -1.26 -4.07 135.00 133.07 1ibk s PRO 77 Ca 0.15 -0.63 -0.04 0.00 0.04 0.00 0.00 61.00 60.52 1ibk s PRO 77 Cb -0.04 -5.12 0.29 0.00 0.04 0.00 0.00 34.50 29.66 1ibk s PRO 77 CO 0.78 -2.74 1.27 0.09 0.04 0.00 0.00 177.00 176.44 1ibk n ASN 78 N 11.33 5.78 0.00 6.66 3.02 -1.26 -4.99 115.26 135.80 1ibk n ASN 78 Ca 0.34 -3.32 0.00 0.00 -0.03 0.00 0.00 54.58 51.57 1ibk n ASN 78 Cb 0.49 -1.21 0.00 0.00 -0.61 0.00 0.00 39.78 38.45 1ibk n ASN 78 CO 0.00 0.00 0.00 0.54 -2.62 0.00 0.00 177.26 175.18 1ibk n ARG 79 N 1.62 0.00 -0.37 3.52 5.12 -1.26 -1.00 116.66 124.29 1ibk n ARG 79 Ca 0.26 0.00 0.29 0.00 -1.93 0.00 0.00 57.85 56.46 1ibk n ARG 79 Cb 0.35 0.00 0.55 0.00 -1.16 0.00 0.00 32.46 32.20 1ibk n ARG 79 CO 0.00 0.00 0.00 -0.22 -1.93 0.00 0.00 177.63 175.48 1ibk h LYS 80 N 0.00 0.22 -0.93 5.56 1.63 -1.94 0.88 116.57 121.99 1ibk h LYS 80 Ca 0.00 -0.01 0.22 0.00 -0.85 0.00 0.00 60.65 60.00 1ibk h LYS 80 Cb 0.00 -0.05 -0.12 0.00 -0.60 0.00 0.00 32.23 31.46 1ibk h LYS 80 CO 0.00 0.15 0.47 1.79 -3.45 0.00 0.00 179.45 178.41 1ibk h THR 81 N 0.23 0.54 -0.46 1.00 1.35 -1.29 0.56 112.91 114.83 1ibk h THR 81 Ca 0.75 -0.17 -0.12 0.00 -0.55 0.00 0.00 66.41 66.32 1ibk h THR 81 Cb 2.00 -0.01 -0.01 0.00 -1.73 0.00 0.00 68.15 68.40 1ibk h THR 81 CO -0.51 0.09 -0.19 0.40 -0.25 0.00 0.00 175.52 175.06 1ibk h ILE 82 N 0.50 1.27 -0.91 6.82 2.04 0.56 -2.80 117.51 124.99 1ibk h ILE 82 Ca 0.57 -1.33 0.26 0.00 1.00 0.00 0.00 64.86 65.37 1ibk h ILE 82 Cb 1.05 1.11 -0.04 0.00 -0.74 0.00 0.00 36.82 38.21 1ibk h ILE 82 CO -0.48 0.46 0.69 -0.33 0.00 0.00 0.00 178.15 178.48 1ibk h GLU 83 N 0.80 0.00 0.19 2.37 3.07 0.34 0.60 114.58 121.96 1ibk h GLU 83 Ca 0.11 0.00 -0.32 0.00 -0.50 0.00 0.00 59.36 58.65 1ibk h GLU 83 Cb 0.74 0.00 0.02 0.00 -0.84 0.00 0.00 28.75 28.67 1ibk h GLU 83 CO 0.06 0.00 -1.55 1.96 -1.40 0.00 0.00 179.01 178.08 1ibk h GLN 84 N 0.00 0.41 -1.97 2.33 4.20 -1.27 -3.33 115.11 115.48 1ibk h GLN 84 Ca 0.43 -0.70 -0.23 0.00 0.06 0.00 0.00 58.65 58.21 1ibk h GLN 84 Cb 1.80 0.26 -0.09 0.00 0.30 0.00 0.00 27.48 29.76 1ibk h GLN 84 CO -0.00 1.33 -0.13 1.28 -0.67 0.00 0.00 178.83 180.64 1ibk n LEU 85 N -3.73 5.58 0.04 1.46 4.77 0.21 -3.57 117.00 121.76 1ibk n LEU 85 Ca -0.22 -3.25 0.00 0.00 -0.03 0.00 0.00 56.01 52.51 1ibk n LEU 85 Cb 1.04 -1.32 0.00 0.00 -2.33 0.00 0.00 43.42 40.81 1ibk n LEU 85 CO 0.52 1.58 0.00 0.80 -1.33 0.00 0.00 177.39 178.96 1ibk n MET 86 N 1.90 0.00 0.00 3.23 1.56 -0.94 -4.90 117.12 117.97 1ibk n MET 86 Ca 0.37 0.00 0.00 0.00 -0.27 0.00 0.00 57.70 57.80 1ibk n MET 86 Cb 0.76 -0.18 0.00 0.00 2.15 0.00 0.00 33.22 35.95 1ibk n MET 86 CO 0.00 0.00 0.00 2.41 -0.73 0.00 0.00 175.97 177.65 1ibk n THR 87 N -3.03 0.00 -0.90 1.12 -1.04 -1.26 -4.82 114.28 104.36 1ibk n THR 87 Ca 0.00 -0.16 -0.13 0.00 -2.04 0.00 0.00 64.05 61.72 1ibk n THR 87 Cb 0.00 1.29 -0.13 0.00 -1.82 0.00 0.00 70.33 69.67 1ibk n THR 87 CO 0.00 0.00 0.00 0.18 -0.64 0.00 0.00 175.07 174.61 1ibk n LEU 88 N -0.19 4.93 -4.36 -4.42 4.77 -1.23 -4.77 117.00 111.73 1ibk n LEU 88 Ca 0.00 -2.96 -0.18 0.00 -0.03 0.00 0.00 56.01 52.84 1ibk n LEU 88 Cb 0.07 -1.25 -0.10 0.00 -2.33 0.00 0.00 43.42 39.81 1ibk n LEU 88 CO 0.00 1.43 -0.28 -1.81 -1.33 0.00 0.00 177.39 175.40 1ibk s ASP 89 N 2.19 1.68 0.23 -1.43 1.01 -1.26 -4.95 116.67 114.14 1ibk s ASP 89 Ca 0.58 -1.34 0.00 0.00 0.71 0.00 0.00 52.55 52.50 1ibk s ASP 89 Cb 0.26 0.05 0.00 0.00 1.01 0.00 0.00 42.92 44.24 1ibk s ASP 89 CO -0.01 -0.64 0.00 0.18 0.21 0.00 0.00 175.17 174.91 1ibk n LEU 90 N -0.51 -1.62 -1.61 1.23 4.32 -1.26 -5.16 117.00 112.38 1ibk n LEU 90 Ca -0.02 0.43 -0.17 0.00 -0.02 0.00 0.00 56.01 56.23 1ibk n LEU 90 Cb 0.66 1.69 -0.01 0.00 -1.62 0.00 0.00 43.42 44.14 1ibk n LEU 90 CO 0.39 -0.25 -0.04 -0.81 -1.22 0.00 0.00 177.39 175.45 1ibk n PRO 91 N -3.03 0.00 -0.05 3.23 -0.04 -1.26 -4.99 135.00 128.86 1ibk n PRO 91 Ca 0.00 0.00 -0.08 0.00 -0.04 0.00 0.00 63.50 63.38 1ibk n PRO 91 Cb 0.00 -0.37 -0.04 0.00 -0.04 0.00 0.00 33.50 33.05 1ibk n PRO 91 CO 0.00 0.00 0.00 2.41 -0.04 0.00 0.00 175.50 177.87 1ibk n THR 92 N -0.09 0.56 -0.41 0.52 -1.04 -1.26 -4.59 114.28 107.96 1ibk n THR 92 Ca 0.06 -0.18 -0.01 0.00 -2.04 0.00 0.00 64.05 61.87 1ibk n THR 92 Cb 0.11 -1.16 -0.02 0.00 -1.82 0.00 0.00 70.33 67.44 1ibk n THR 92 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1ibk n GLY 93 N 2.76 2.02 2.34 3.41 0.00 -1.26 -4.70 105.19 109.76 1ibk n GLY 93 Ca -0.18 -0.12 -0.15 0.00 0.00 0.00 0.00 46.02 45.57 1ibk n GLY 93 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 1ibk n VAL 94 N 1.77 0.00 0.00 1.61 0.31 -1.26 -3.98 118.33 116.78 1ibk n VAL 94 Ca 0.04 -1.75 0.00 0.00 -0.01 0.00 0.00 64.34 62.63 1ibk n VAL 94 Cb 0.41 0.81 0.00 0.00 -0.91 0.00 0.00 33.84 34.15 1ibk n VAL 94 CO 0.00 0.00 0.00 1.21 -1.32 0.00 0.00 176.83 176.72 1ibk n GLU 95 N -0.51 0.00 -3.92 5.55 0.00 -1.12 -4.97 120.64 115.67 1ibk n GLU 95 Ca 0.03 0.00 -0.31 0.00 0.00 0.00 0.00 57.16 56.89 1ibk n GLU 95 Cb 0.44 0.00 -0.04 0.00 0.00 0.00 0.00 31.44 31.84 1ibk n GLU 95 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.13 177.55 1ibk s ILE 96 N 0.00 5.38 -0.10 6.31 1.09 -1.26 -2.32 121.20 130.29 1ibk s ILE 96 Ca 0.00 -0.42 0.02 0.00 -1.10 0.00 0.00 60.65 59.16 1ibk s ILE 96 Cb 0.00 -3.63 0.01 0.00 -1.06 0.00 0.00 42.46 37.78 1ibk s ILE 96 CO 0.00 0.12 -0.16 -0.70 -0.10 0.00 0.00 174.94 174.10 1ibk s GLU 97 N -2.56 2.29 -0.06 2.79 -6.30 -0.55 -4.97 118.70 109.35 1ibk s GLU 97 Ca 0.35 -0.60 0.02 0.00 -2.50 0.00 0.00 54.97 52.24 1ibk s GLU 97 Cb -0.13 -1.88 0.02 0.00 0.00 0.00 0.00 34.13 32.13 1ibk s GLU 97 CO 0.28 -0.00 -0.10 0.42 0.02 0.00 0.00 175.26 175.88 1ibk s ILE 98 N 0.81 0.94 0.03 -3.70 1.01 -1.26 0.10 121.20 119.13 1ibk s ILE 98 Ca -0.10 -0.36 -0.24 0.00 0.00 0.00 0.00 60.65 59.94 1ibk s ILE 98 Cb -0.16 -0.88 0.06 0.00 0.01 0.00 0.00 42.46 41.49 1ibk s ILE 98 CO 0.01 0.31 0.56 -0.54 0.00 0.00 0.00 174.94 175.28 1ibk s LYS 99 N 0.75 1.04 0.00 2.79 1.02 -0.78 -5.00 119.74 119.57 1ibk s LYS 99 Ca -0.13 -0.12 0.00 0.00 0.02 0.00 0.00 55.97 55.74 1ibk s LYS 99 Cb -0.15 0.48 0.00 0.00 -0.52 0.00 0.00 37.83 37.64 1ibk s LYS 99 CO 0.02 -0.37 0.45 2.41 -0.92 0.00 0.00 175.35 176.94