#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ibk s ILE 3 N 0.00 5.05 0.44 4.25 1.01 -1.26 -5.04 121.20 125.64 1ibk s ILE 3 Ca 0.00 -0.92 -0.24 0.00 0.00 0.00 0.00 60.65 59.49 1ibk s ILE 3 Cb 0.00 -4.27 -0.08 0.00 0.01 0.00 0.00 42.46 38.12 1ibk s ILE 3 CO 0.00 -0.78 1.21 0.42 0.00 0.00 0.00 174.94 175.78 1ibk s THR 4 N 2.13 2.94 0.06 2.92 -4.23 -1.26 -4.73 115.64 113.47 1ibk s THR 4 Ca 0.09 0.76 -0.11 0.00 -1.18 0.00 0.00 61.69 61.25 1ibk s THR 4 Cb -0.23 -3.41 -0.02 0.00 1.34 0.00 0.00 72.50 70.17 1ibk s THR 4 CO 0.08 0.04 1.03 0.29 -0.54 0.00 0.00 174.62 175.51 1ibk n LYS 5 N -0.25 -0.15 -0.04 3.99 5.02 -1.26 0.87 118.16 126.33 1ibk n LYS 5 Ca 0.06 1.02 -0.09 0.00 -2.02 0.00 0.00 58.31 57.28 1ibk n LYS 5 Cb 0.46 -1.51 -0.02 0.00 -0.02 0.00 0.00 35.03 33.94 1ibk n LYS 5 CO 0.00 0.00 0.00 1.05 -0.52 0.00 0.00 177.40 177.93 1ibk h GLU 6 N 0.00 -0.28 -0.77 1.97 9.09 -1.99 0.11 114.58 122.70 1ibk h GLU 6 Ca 0.06 0.02 0.16 0.00 0.05 0.00 0.00 59.36 59.64 1ibk h GLU 6 Cb 0.14 0.06 -0.05 0.00 -1.65 0.00 0.00 28.75 27.25 1ibk h GLU 6 CO -0.32 -0.19 0.52 1.49 0.05 0.00 0.00 179.01 180.56 1ibk h GLU 7 N -0.29 0.40 0.12 1.06 4.81 -1.30 -1.58 114.58 117.80 1ibk h GLU 7 Ca 0.13 -0.02 -0.01 0.00 -0.13 0.00 0.00 59.36 59.33 1ibk h GLU 7 Cb 0.50 -0.09 0.00 0.00 0.63 0.00 0.00 28.75 29.79 1ibk h GLU 7 CO -0.40 0.26 -0.06 -0.22 -0.73 0.00 0.00 179.01 177.86 1ibk h LYS 8 N 0.41 -0.16 -1.31 1.92 3.64 0.26 -3.30 116.57 118.03 1ibk h LYS 8 Ca 0.38 0.01 0.47 0.00 -1.27 0.00 0.00 60.65 60.24 1ibk h LYS 8 Cb 0.90 0.04 -0.15 0.00 -0.41 0.00 0.00 32.23 32.61 1ibk h LYS 8 CO -0.12 -0.11 0.82 1.96 -2.27 0.00 0.00 179.45 179.73 1ibk h GLN 9 N -0.38 0.01 -0.83 1.90 4.20 -0.68 1.37 115.11 120.70 1ibk h GLN 9 Ca -0.02 -0.00 0.14 0.00 0.06 0.00 0.00 58.65 58.84 1ibk h GLN 9 Cb 0.13 -0.00 -0.09 0.00 0.30 0.00 0.00 27.48 27.81 1ibk h GLN 9 CO 0.03 0.01 0.42 -0.22 -0.67 0.00 0.00 178.83 178.39 1ibk h LYS 10 N 0.01 0.58 -0.34 1.46 1.63 -1.37 0.43 116.57 118.98 1ibk h LYS 10 Ca 0.87 -0.04 -0.12 0.00 -0.85 0.00 0.00 60.65 60.52 1ibk h LYS 10 Cb 2.71 -0.13 -0.01 0.00 -0.60 0.00 0.00 32.23 34.21 1ibk h LYS 10 CO -0.52 0.39 -0.27 0.28 -3.45 0.00 0.00 179.45 175.88 1ibk h VAL 11 N 0.60 1.29 -0.58 2.00 2.07 0.17 -0.44 116.25 121.36 1ibk h VAL 11 Ca 0.45 -1.43 0.10 0.00 0.82 0.00 0.00 66.70 66.65 1ibk h VAL 11 Cb 0.64 1.46 -0.08 0.00 -1.52 0.00 0.00 31.29 31.80 1ibk h VAL 11 CO -0.36 0.47 0.16 0.40 0.02 0.00 0.00 177.57 178.25 1ibk h ILE 12 N 0.55 0.70 0.20 4.57 2.04 -0.74 -1.18 117.51 123.65 1ibk h ILE 12 Ca 0.06 -0.11 -0.01 0.00 1.00 0.00 0.00 64.86 65.81 1ibk h ILE 12 Cb 0.84 0.37 0.00 0.00 -0.74 0.00 0.00 36.82 37.29 1ibk h ILE 12 CO 0.07 0.06 -0.10 1.56 0.00 0.00 0.00 178.15 179.74 1ibk h GLN 13 N 0.31 -0.26 -0.31 2.37 4.20 -0.87 0.14 115.11 120.69 1ibk h GLN 13 Ca 0.30 0.02 0.09 0.00 0.06 0.00 0.00 58.65 59.12 1ibk h GLN 13 Cb 0.41 0.06 -0.01 0.00 0.30 0.00 0.00 27.48 28.24 1ibk h GLN 13 CO -0.35 0.03 0.78 1.49 -0.67 0.00 0.00 178.83 180.11 1ibk h GLU 14 N -0.56 0.00 0.00 1.46 4.57 0.09 -2.41 114.58 117.74 1ibk h GLU 14 Ca -0.03 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.15 1ibk h GLU 14 Cb 0.41 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.00 1ibk h GLU 14 CO 0.05 0.00 -0.75 1.19 -1.18 0.00 0.00 179.01 178.32 1ibk n PHE 15 N -2.98 0.00 -1.51 0.92 3.01 -0.72 -5.07 117.46 111.11 1ibk n PHE 15 Ca 0.06 0.00 -0.42 0.00 1.01 0.00 0.00 57.45 58.10 1ibk n PHE 15 Cb 0.89 0.00 0.00 0.00 -0.01 0.00 0.00 39.48 40.37 1ibk n PHE 15 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 1ibk n ALA 16 N -1.22 -0.93 0.26 4.37 0.00 0.49 -4.37 120.51 119.11 1ibk n ALA 16 Ca 0.00 0.23 0.15 0.00 0.00 0.00 0.00 53.44 53.82 1ibk n ALA 16 Cb 0.00 -1.89 0.51 0.00 0.00 0.00 0.00 19.45 18.07 1ibk n ALA 16 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1ibk h ARG 17 N 1.17 0.00 -1.13 0.00 2.47 -1.90 -3.47 114.38 111.53 1ibk h ARG 17 Ca -0.41 0.00 0.27 0.00 -1.26 0.00 0.00 59.98 58.58 1ibk h ARG 17 Cb 1.38 0.00 -0.24 0.00 -1.65 0.00 0.00 29.97 29.46 1ibk h ARG 17 CO 0.55 0.01 0.93 -0.59 0.56 0.00 0.00 179.97 181.43 1ibk s PHE 18 N -3.52 -0.05 -0.38 3.04 -0.12 -1.26 -5.05 117.98 110.63 1ibk s PHE 18 Ca 0.03 0.07 -0.36 0.00 -0.05 0.00 0.00 56.93 56.62 1ibk s PHE 18 Cb 0.08 0.50 -0.15 0.00 -0.63 0.00 0.00 43.02 42.81 1ibk s PHE 18 CO 0.59 -0.06 1.30 -2.30 -0.05 0.00 0.00 175.22 174.69 1ibk n PRO 19 N 0.28 0.00 0.00 1.99 -0.02 -1.26 0.15 135.00 136.14 1ibk n PRO 19 Ca 0.01 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.49 1ibk n PRO 19 Cb 0.58 -1.15 0.00 0.00 -0.02 0.00 0.00 33.50 32.91 1ibk n PRO 19 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1ibk n GLY 20 N 3.54 3.37 3.68 -1.23 0.00 -1.26 -5.03 105.19 108.27 1ibk n GLY 20 Ca 0.27 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.86 1ibk n GLY 20 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1ibk n ASP 21 N 0.00 3.97 0.09 1.61 4.64 0.12 -4.82 116.55 122.17 1ibk n ASP 21 Ca 0.00 0.98 0.00 0.00 -1.38 0.00 0.00 54.79 54.39 1ibk n ASP 21 Cb 0.00 -1.52 0.00 0.00 -1.04 0.00 0.00 41.12 38.56 1ibk n ASP 21 CO 0.00 0.00 0.00 0.35 -0.82 0.00 0.00 177.20 176.73 1ibk n THR 22 N 4.81 0.60 1.66 5.18 -2.24 -1.26 -4.65 114.28 118.37 1ibk n THR 22 Ca 0.19 0.20 0.01 0.00 -2.27 0.00 0.00 64.05 62.18 1ibk n THR 22 Cb 0.37 -1.05 0.07 0.00 -2.10 0.00 0.00 70.33 67.62 1ibk n THR 22 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1ibk n GLY 23 N 2.50 -0.83 3.76 3.38 0.00 -1.26 -4.12 105.19 108.63 1ibk n GLY 23 Ca 0.00 -0.01 -0.39 0.00 0.00 0.00 0.00 46.02 45.61 1ibk n GLY 23 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1ibk s SER 24 N -1.25 5.88 0.27 1.61 0.15 -1.26 -4.69 113.70 114.40 1ibk s SER 24 Ca 0.04 2.83 -0.04 0.00 0.70 0.00 0.00 55.95 59.47 1ibk s SER 24 Cb 0.02 -2.65 0.54 0.00 -1.71 0.00 0.00 66.02 62.22 1ibk s SER 24 CO 0.03 -1.17 1.62 0.74 1.20 0.00 0.00 173.24 175.66 1ibk h THR 25 N 2.19 0.25 0.55 6.45 2.02 -1.98 0.48 112.91 122.87 1ibk h THR 25 Ca -0.51 -0.03 -0.03 0.00 0.77 0.00 0.00 66.41 66.62 1ibk h THR 25 Cb 1.27 0.15 0.01 0.00 -1.74 0.00 0.00 68.15 67.83 1ibk h THR 25 CO 0.61 0.02 -0.26 -0.33 0.37 0.00 0.00 175.52 175.92 1ibk h GLU 26 N 0.09 -0.71 -0.25 6.66 3.07 -1.90 0.40 114.58 121.93 1ibk h GLU 26 Ca 0.47 0.05 0.06 0.00 -0.50 0.00 0.00 59.36 59.44 1ibk h GLU 26 Cb 0.88 0.16 -0.07 0.00 -0.84 0.00 0.00 28.75 28.88 1ibk h GLU 26 CO -0.74 -0.46 -0.21 0.28 -1.40 0.00 0.00 179.01 176.47 1ibk h VAL 27 N -0.76 0.44 0.27 3.13 2.07 -1.36 0.74 116.25 120.78 1ibk h VAL 27 Ca -0.08 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.45 1ibk h VAL 27 Cb 0.58 0.44 -0.03 0.00 -1.52 0.00 0.00 31.29 30.75 1ibk h VAL 27 CO 0.12 0.00 -0.49 1.56 0.02 0.00 0.00 177.57 178.78 1ibk h GLN 28 N -0.21 -0.78 -0.13 1.57 4.20 0.16 0.41 115.11 120.34 1ibk h GLN 28 Ca 0.14 0.05 0.05 0.00 0.06 0.00 0.00 58.65 58.95 1ibk h GLN 28 Cb 0.43 0.18 -0.06 0.00 0.30 0.00 0.00 27.48 28.33 1ibk h GLN 28 CO -0.38 -0.52 -0.24 0.28 -0.67 0.00 0.00 178.83 177.31 1ibk h VAL 29 N -0.81 0.43 -0.80 -0.54 2.07 0.25 0.58 116.25 117.43 1ibk h VAL 29 Ca -0.03 0.00 0.19 0.00 0.82 0.00 0.00 66.70 67.69 1ibk h VAL 29 Cb 0.76 0.43 -0.13 0.00 -1.52 0.00 0.00 31.29 30.83 1ibk h VAL 29 CO -0.18 0.00 0.12 0.00 0.02 0.00 0.00 177.57 177.53 1ibk h ALA 30 N 0.65 1.00 -0.17 1.67 0.00 0.96 0.04 119.26 123.41 1ibk h ALA 30 Ca 0.10 0.23 -0.01 0.00 0.00 0.00 0.00 54.91 55.23 1ibk h ALA 30 Cb 0.45 0.36 -0.01 0.00 0.00 0.00 0.00 17.79 18.59 1ibk h ALA 30 CO -0.30 -0.43 0.07 1.25 0.00 0.00 0.00 179.25 179.84 1ibk h LEU 31 N 0.17 0.22 -0.54 0.00 5.85 0.19 -2.90 115.31 118.29 1ibk h LEU 31 Ca 0.47 -0.15 -0.07 0.00 0.84 0.00 0.00 57.88 58.97 1ibk h LEU 31 Cb 0.87 -0.06 -0.02 0.00 0.37 0.00 0.00 40.66 41.82 1ibk h LEU 31 CO -0.64 0.31 0.07 -0.07 -0.34 0.00 0.00 178.44 177.78 1ibk h LEU 32 N 0.12 0.88 -1.78 2.25 3.38 -0.17 -1.63 115.31 118.35 1ibk h LEU 32 Ca 0.06 -0.27 0.25 0.00 0.09 0.00 0.00 57.88 58.01 1ibk h LEU 32 Cb 0.16 -0.23 -0.05 0.00 0.09 0.00 0.00 40.66 40.62 1ibk h LEU 32 CO -0.01 0.92 0.65 0.74 0.09 0.00 0.00 178.44 180.84 1ibk h THR 33 N 0.80 0.57 0.09 0.22 2.02 -0.95 0.25 112.91 115.91 1ibk h THR 33 Ca 0.16 -0.06 -0.00 0.00 0.77 0.00 0.00 66.41 67.28 1ibk h THR 33 Cb 0.43 0.39 0.00 0.00 -1.74 0.00 0.00 68.15 67.23 1ibk h THR 33 CO 0.01 0.03 -0.05 0.25 0.37 0.00 0.00 175.52 176.14 1ibk h LEU 34 N 0.16 -0.11 -0.57 2.58 6.46 -1.09 -2.76 115.31 119.98 1ibk h LEU 34 Ca 0.47 0.00 0.10 0.00 -0.12 0.00 0.00 57.88 58.34 1ibk h LEU 34 Cb 1.59 0.03 -0.11 0.00 -0.73 0.00 0.00 40.66 41.44 1ibk h LEU 34 CO -0.09 -0.06 -0.32 0.03 -0.62 0.00 0.00 178.44 177.39 1ibk h ARG 35 N -0.17 -0.15 -0.66 1.25 3.08 -1.16 -1.36 114.38 115.20 1ibk h ARG 35 Ca -0.01 0.01 0.12 0.00 0.07 0.00 0.00 59.98 60.17 1ibk h ARG 35 Cb 0.10 0.03 -0.12 0.00 0.08 0.00 0.00 29.97 30.06 1ibk h ARG 35 CO 0.02 -0.10 -0.31 0.82 -1.07 0.00 0.00 179.97 179.33 1ibk h ILE 36 N -0.16 0.17 -0.75 2.04 2.04 -0.62 -0.08 117.51 120.15 1ibk h ILE 36 Ca 0.23 0.00 0.00 0.00 1.00 0.00 0.00 64.86 66.09 1ibk h ILE 36 Cb 0.54 0.17 -0.04 0.00 -0.74 0.00 0.00 36.82 36.75 1ibk h ILE 36 CO -0.66 0.00 0.47 0.78 0.00 0.00 0.00 178.15 178.74 1ibk h ASN 37 N -0.12 0.89 0.49 1.72 -0.26 -0.95 0.54 115.58 117.89 1ibk h ASN 37 Ca 0.27 -0.05 -0.02 0.00 -0.56 0.00 0.00 56.30 55.94 1ibk h ASN 37 Cb 0.56 -0.22 -0.01 0.00 -1.06 0.00 0.00 38.32 37.58 1ibk h ASN 37 CO -0.73 0.67 -0.34 0.03 -1.06 0.00 0.00 177.43 176.01 1ibk h ARG 38 N 1.03 -0.77 -0.46 0.81 2.47 -0.73 -0.69 114.38 116.04 1ibk h ARG 38 Ca 0.27 0.05 0.07 0.00 -1.26 0.00 0.00 59.98 59.11 1ibk h ARG 38 Cb -0.07 0.17 -0.06 0.00 -1.65 0.00 0.00 29.97 28.37 1ibk h ARG 38 CO -0.05 -0.51 0.13 1.25 0.56 0.00 0.00 179.97 181.34 1ibk h LEU 39 N -0.80 0.08 -0.89 3.04 6.46 -0.77 0.30 115.31 122.74 1ibk h LEU 39 Ca -0.05 0.07 0.20 0.00 -0.12 0.00 0.00 57.88 57.98 1ibk h LEU 39 Cb 0.67 0.08 -0.17 0.00 -0.73 0.00 0.00 40.66 40.51 1ibk h LEU 39 CO 0.03 0.08 -0.10 0.28 -0.62 0.00 0.00 178.44 178.11 1ibk h SER 40 N 0.28 -0.62 0.67 1.25 0.02 0.59 0.13 113.55 115.86 1ibk h SER 40 Ca 0.22 0.26 -0.03 0.00 -0.84 0.00 0.00 61.79 61.40 1ibk h SER 40 Cb 0.26 0.49 0.01 0.00 0.14 0.00 0.00 62.40 63.30 1ibk h SER 40 CO -0.26 -0.29 -0.32 -0.33 -1.14 0.00 0.00 176.83 174.49 1ibk h GLU 41 N 0.03 -0.87 0.00 3.45 3.07 0.10 -2.39 114.58 117.98 1ibk h GLU 41 Ca 0.48 0.06 0.00 0.00 -0.50 0.00 0.00 59.36 59.39 1ibk h GLU 41 Cb 0.84 0.20 0.00 0.00 -0.84 0.00 0.00 28.75 28.94 1ibk h GLU 41 CO -0.87 -0.56 0.53 1.25 -1.40 0.00 0.00 179.01 177.97 1ibk h HIS 42 N -0.96 0.00 -0.01 4.33 -0.00 0.12 1.29 115.15 119.92 1ibk h HIS 42 Ca -0.09 0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.28 1ibk h HIS 42 Cb 0.71 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 28.12 1ibk h HIS 42 CO -0.02 0.00 -0.34 1.28 -0.00 0.00 0.00 177.93 178.85 1ibk n LEU 43 N -2.13 1.34 0.20 0.26 4.77 -0.61 -3.92 117.00 116.92 1ibk n LEU 43 Ca -0.01 -0.72 0.06 0.00 -0.03 0.00 0.00 56.01 55.31 1ibk n LEU 43 Cb 0.55 0.00 0.53 0.00 -2.33 0.00 0.00 43.42 42.17 1ibk n LEU 43 CO 0.04 0.27 0.98 0.11 -1.33 0.00 0.00 177.39 177.46 1ibk h LYS 44 N 1.29 0.08 -5.70 3.23 1.79 0.20 -3.34 116.57 114.12 1ibk h LYS 44 Ca 0.00 -0.01 -0.61 0.00 -2.18 0.00 0.00 60.65 57.85 1ibk h LYS 44 Cb 0.44 -0.01 -0.08 0.00 -1.58 0.00 0.00 32.23 31.00 1ibk h LYS 44 CO 0.00 0.16 -0.40 0.08 -1.08 0.00 0.00 179.45 178.21 1ibk s VAL 45 N -4.88 1.60 -1.43 0.50 1.01 -1.19 -4.67 120.40 111.34 1ibk s VAL 45 Ca -0.05 -1.68 -0.12 0.00 0.00 0.00 0.00 61.98 60.14 1ibk s VAL 45 Cb 0.16 -2.28 0.08 0.00 0.00 0.00 0.00 36.38 34.35 1ibk s VAL 45 CO 0.70 0.00 0.67 1.41 0.00 0.00 0.00 175.10 177.88 1ibk n HIS 46 N -1.53 -1.93 0.20 5.22 8.25 -1.26 -4.71 115.22 119.46 1ibk n HIS 46 Ca -0.07 0.63 0.11 0.00 -0.26 0.00 0.00 57.72 58.13 1ibk n HIS 46 Cb 0.65 -3.32 0.56 0.00 1.12 0.00 0.00 29.99 29.01 1ibk n HIS 46 CO 0.00 0.00 0.00 0.87 0.64 0.00 0.00 176.34 177.85 1ibk h LYS 47 N -1.36 0.00 0.00 -0.41 1.57 -1.83 0.66 116.57 115.19 1ibk h LYS 47 Ca -0.50 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.28 1ibk h LYS 47 Cb 1.33 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.64 1ibk h LYS 47 CO 0.61 0.00 -0.22 1.17 -0.57 0.00 0.00 179.45 180.44 1ibk n LYS 48 N -2.31 0.00 -2.82 3.15 4.81 -1.26 -4.65 118.16 115.09 1ibk n LYS 48 Ca -0.01 0.00 -0.43 0.00 -0.87 0.00 0.00 58.31 57.00 1ibk n LYS 48 Cb 0.22 -1.50 -0.02 0.00 0.02 0.00 0.00 35.03 33.74 1ibk n LYS 48 CO 0.00 0.00 0.00 0.34 1.17 0.00 0.00 177.40 178.91 1ibk s ASP 49 N -3.02 6.67 0.09 3.14 2.15 0.23 -4.82 116.67 121.11 1ibk s ASP 49 Ca 0.13 -2.06 -0.07 0.00 0.43 0.00 0.00 52.55 50.98 1ibk s ASP 49 Cb 0.18 -2.45 -0.22 0.00 -0.30 0.00 0.00 42.92 40.13 1ibk s ASP 49 CO 0.60 -1.14 1.19 0.45 -0.17 0.00 0.00 175.17 176.11 1ibk h HIS 50 N 8.76 0.65 -0.52 -5.34 3.86 -1.85 -3.14 115.15 117.56 1ibk h HIS 50 Ca 0.21 -0.42 0.11 0.00 -1.16 0.00 0.00 60.37 59.11 1ibk h HIS 50 Cb 0.99 -0.05 -0.03 0.00 1.06 0.00 0.00 27.41 29.38 1ibk h HIS 50 CO 1.20 1.28 0.36 0.45 0.86 0.00 0.00 177.93 182.08 1ibk h HIS 51 N 0.17 0.24 0.19 2.45 3.86 -1.99 -0.09 115.15 119.97 1ibk h HIS 51 Ca -0.13 0.01 -0.30 0.00 -1.16 0.00 0.00 60.37 58.78 1ibk h HIS 51 Cb 1.83 -0.08 0.02 0.00 1.06 0.00 0.00 27.41 30.24 1ibk h HIS 51 CO 0.07 0.11 -1.35 0.77 0.86 0.00 0.00 177.93 178.39 1ibk h SER 52 N 0.22 0.63 -1.01 2.45 0.02 -1.98 -3.30 113.55 110.58 1ibk h SER 52 Ca 0.24 -0.67 0.23 0.00 -0.84 0.00 0.00 61.79 60.76 1ibk h SER 52 Cb 0.67 -0.20 -0.11 0.00 0.14 0.00 0.00 62.40 62.90 1ibk h SER 52 CO -0.05 1.52 0.62 -0.74 -1.14 0.00 0.00 176.83 177.05 1ibk h HIS 53 N 0.11 0.90 -0.22 3.45 6.17 -0.97 0.18 115.15 124.78 1ibk h HIS 53 Ca -0.19 0.03 0.01 0.00 0.71 0.00 0.00 60.37 60.93 1ibk h HIS 53 Cb 2.06 -0.27 -0.02 0.00 2.52 0.00 0.00 27.41 31.71 1ibk h HIS 53 CO 0.09 0.12 0.11 -0.09 0.71 0.00 0.00 177.93 178.88 1ibk h ARG 54 N 0.57 0.23 -0.68 5.26 2.43 -1.56 -0.20 114.38 120.44 1ibk h ARG 54 Ca 0.60 -0.01 0.14 0.00 -0.81 0.00 0.00 59.98 59.90 1ibk h ARG 54 Cb 1.21 -0.05 -0.11 0.00 -0.42 0.00 0.00 29.97 30.60 1ibk h ARG 54 CO -0.38 0.16 0.07 0.78 -1.51 0.00 0.00 179.97 179.09 1ibk h GLY 55 N 0.24 0.82 0.33 2.80 0.00 -0.80 0.30 103.07 106.76 1ibk h GLY 55 Ca 0.09 0.04 0.02 0.00 0.00 0.00 0.00 47.33 47.47 1ibk h GLY 55 CO -0.05 -0.21 -0.39 -2.00 0.00 0.00 0.00 176.54 173.89 1ibk h LEU 56 N 0.17 -1.14 -1.59 3.11 5.85 -0.69 0.30 115.31 121.33 1ibk h LEU 56 Ca 0.37 0.13 0.28 0.00 0.84 0.00 0.00 57.88 59.50 1ibk h LEU 56 Cb 0.61 0.43 -0.08 0.00 0.37 0.00 0.00 40.66 42.00 1ibk h LEU 56 CO -0.53 -0.47 0.71 -0.07 -0.34 0.00 0.00 178.44 177.74 1ibk h LEU 57 N -0.62 0.29 0.11 2.25 4.07 0.12 0.12 115.31 121.64 1ibk h LEU 57 Ca 0.02 0.05 -0.30 0.00 0.08 0.00 0.00 57.88 57.74 1ibk h LEU 57 Cb 0.65 0.01 0.03 0.00 1.08 0.00 0.00 40.66 42.42 1ibk h LEU 57 CO -0.23 0.06 -1.24 0.24 -1.08 0.00 0.00 178.44 176.20 1ibk h MET 58 N 0.26 0.62 -0.38 1.13 2.86 0.85 -2.38 114.93 117.88 1ibk h MET 58 Ca 0.56 -0.82 -0.03 0.00 -2.06 0.00 0.00 59.70 57.36 1ibk h MET 58 Cb 1.69 0.27 -0.02 0.00 0.06 0.00 0.00 31.60 33.61 1ibk h MET 58 CO -0.19 1.37 0.12 0.52 1.06 0.00 0.00 176.91 179.78 1ibk h MET 59 N 0.28 0.59 0.08 1.72 2.86 0.85 -0.53 114.93 120.78 1ibk h MET 59 Ca -0.18 -0.13 0.01 0.00 -2.06 0.00 0.00 59.70 57.34 1ibk h MET 59 Cb 1.91 -0.08 -0.02 0.00 0.06 0.00 0.00 31.60 33.46 1ibk h MET 59 CO 0.24 0.61 -0.14 0.28 1.06 0.00 0.00 176.91 178.96 1ibk h VAL 60 N 0.47 0.68 -0.36 -2.22 2.07 -1.22 0.16 116.25 115.83 1ibk h VAL 60 Ca 0.12 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.69 1ibk h VAL 60 Cb 0.26 0.68 -0.08 0.00 -1.52 0.00 0.00 31.29 30.64 1ibk h VAL 60 CO -0.00 0.00 -0.56 1.23 0.02 0.00 0.00 177.57 178.26 1ibk h GLY 61 N -0.27 -1.03 0.24 2.17 0.00 -1.07 0.67 103.07 103.79 1ibk h GLY 61 Ca 0.02 0.72 0.12 0.00 0.00 0.00 0.00 47.33 48.18 1ibk h GLY 61 CO -0.08 -0.13 0.23 -1.61 0.00 0.00 0.00 176.54 174.95 1ibk h GLN 62 N -0.43 0.38 0.47 4.80 5.75 -0.77 -1.74 115.11 123.58 1ibk h GLN 62 Ca 0.07 -0.02 -0.02 0.00 -0.15 0.00 0.00 58.65 58.52 1ibk h GLN 62 Cb 0.61 -0.08 0.00 0.00 1.07 0.00 0.00 27.48 29.08 1ibk h GLN 62 CO -0.57 0.25 -0.23 -0.09 -2.65 0.00 0.00 178.83 175.54 1ibk h ARG 63 N 0.39 -0.61 0.00 1.69 2.43 0.16 -0.29 114.38 118.15 1ibk h ARG 63 Ca 0.35 0.04 0.00 0.00 -0.81 0.00 0.00 59.98 59.56 1ibk h ARG 63 Cb 0.49 0.14 0.00 0.00 -0.42 0.00 0.00 29.97 30.18 1ibk h ARG 63 CO -0.37 -0.41 0.17 2.89 -1.51 0.00 0.00 179.97 180.75 1ibk n ARG 64 N -4.11 0.00 -0.13 0.20 1.85 0.21 -0.21 116.66 114.48 1ibk n ARG 64 Ca -0.08 0.17 -0.27 0.00 -1.00 0.00 0.00 57.85 56.67 1ibk n ARG 64 Cb 0.25 -1.67 -0.11 0.00 -1.05 0.00 0.00 32.46 29.88 1ibk n ARG 64 CO 0.00 0.00 0.00 -2.13 -0.01 0.00 0.00 177.63 175.49 1ibk n ARG 65 N -1.08 0.59 0.02 2.89 0.63 -0.67 -3.43 116.66 115.61 1ibk n ARG 65 Ca 0.00 0.34 -0.10 0.00 -0.92 0.00 0.00 57.85 57.17 1ibk n ARG 65 Cb 0.17 -1.57 -0.04 0.00 0.45 0.00 0.00 32.46 31.47 1ibk n ARG 65 CO 0.00 0.00 0.00 -0.07 -2.51 0.00 0.00 177.63 175.05 1ibk h LEU 66 N -0.91 -0.75 -0.49 6.15 3.38 0.12 -1.39 115.31 121.42 1ibk h LEU 66 Ca -0.59 0.12 0.09 0.00 0.09 0.00 0.00 57.88 57.58 1ibk h LEU 66 Cb 1.56 0.33 -0.10 0.00 0.09 0.00 0.00 40.66 42.53 1ibk h LEU 66 CO -0.33 -0.30 -0.34 -0.07 0.09 0.00 0.00 178.44 177.49 1ibk h LEU 67 N -0.33 -1.15 -0.86 1.67 3.38 -1.60 0.85 115.31 117.28 1ibk h LEU 67 Ca 0.09 0.21 0.16 0.00 0.09 0.00 0.00 57.88 58.43 1ibk h LEU 67 Cb 0.46 0.55 -0.16 0.00 0.09 0.00 0.00 40.66 41.60 1ibk h LEU 67 CO -0.29 -0.32 -0.28 -0.09 0.09 0.00 0.00 178.44 177.56 1ibk h ARG 68 N -0.21 -0.03 -0.63 1.13 2.43 -1.30 0.92 114.38 116.70 1ibk h ARG 68 Ca 0.20 0.00 -0.03 0.00 -0.81 0.00 0.00 59.98 59.34 1ibk h ARG 68 Cb 0.55 0.01 -0.03 0.00 -0.42 0.00 0.00 29.97 30.07 1ibk h ARG 68 CO -0.61 -0.02 0.26 -0.92 -1.51 0.00 0.00 179.97 177.18 1ibk h TYR 69 N -0.03 0.91 0.21 2.20 3.20 -0.31 -1.82 116.97 121.34 1ibk h TYR 69 Ca 0.37 -0.05 -0.01 0.00 3.14 0.00 0.00 58.73 62.18 1ibk h TYR 69 Cb 0.62 -0.28 0.00 0.00 1.54 0.00 0.00 36.73 38.61 1ibk h TYR 69 CO -0.72 0.69 -0.10 1.25 -1.64 0.00 0.00 178.16 177.64 1ibk h LEU 70 N 0.90 -0.24 -0.99 2.82 7.12 0.29 0.10 115.31 125.32 1ibk h LEU 70 Ca 0.21 0.01 0.15 0.00 0.13 0.00 0.00 57.88 58.38 1ibk h LEU 70 Cb 0.15 0.06 -0.16 0.00 -0.53 0.00 0.00 40.66 40.19 1ibk h LEU 70 CO -0.02 -0.17 -0.40 -0.61 -0.13 0.00 0.00 178.44 177.11 1ibk h GLN 71 N -0.29 -0.00 -0.63 1.25 4.15 -0.86 0.66 115.11 119.38 1ibk h GLN 71 Ca -0.03 0.00 0.11 0.00 0.77 0.00 0.00 58.65 59.50 1ibk h GLN 71 Cb 0.22 0.00 -0.12 0.00 0.21 0.00 0.00 27.48 27.79 1ibk h GLN 71 CO 0.05 -0.00 -0.35 -0.09 -1.93 0.00 0.00 178.83 176.50 1ibk h ARG 72 N -0.01 -0.15 0.00 1.69 2.43 -1.12 -3.05 114.38 114.17 1ibk h ARG 72 Ca 0.33 0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.51 1ibk h ARG 72 Cb 0.58 0.03 0.00 0.00 -0.42 0.00 0.00 29.97 30.17 1ibk h ARG 72 CO -0.98 -0.10 0.00 0.39 -1.51 0.00 0.00 179.97 177.77 1ibk n GLU 73 N -5.43 0.00 -2.67 0.20 -0.58 0.23 -4.65 120.64 107.73 1ibk n GLU 73 Ca 0.04 0.00 -0.42 0.00 -0.42 0.00 0.00 57.16 56.37 1ibk n GLU 73 Cb 0.36 0.00 -0.03 0.00 -0.57 0.00 0.00 31.44 31.20 1ibk n GLU 73 CO 0.00 0.00 0.00 0.34 -0.48 0.00 0.00 177.13 176.99 1ibk s ASP 74 N -1.54 6.25 0.12 1.62 -1.08 -1.01 -4.84 116.67 116.19 1ibk s ASP 74 Ca 0.00 -0.89 0.08 0.00 -0.52 0.00 0.00 52.55 51.22 1ibk s ASP 74 Cb 0.00 -2.51 0.45 0.00 -1.46 0.00 0.00 42.92 39.40 1ibk s ASP 74 CO 0.00 -1.61 1.25 -0.81 0.52 0.00 0.00 175.17 174.52 1ibk n PRO 75 N 8.59 0.05 -0.03 4.34 -0.04 -1.15 -2.71 135.00 144.05 1ibk n PRO 75 Ca 0.07 0.55 -0.00 0.00 -0.04 0.00 0.00 63.50 64.09 1ibk n PRO 75 Cb 0.48 -1.68 -0.00 0.00 -0.04 0.00 0.00 33.50 32.27 1ibk n PRO 75 CO 0.00 0.00 0.00 1.49 -0.04 0.00 0.00 175.50 176.95 1ibk h GLU 76 N 0.00 0.00 -1.31 0.54 4.57 -1.88 -3.06 114.58 113.44 1ibk h GLU 76 Ca 0.00 0.00 0.42 0.00 -1.18 0.00 0.00 59.36 58.60 1ibk h GLU 76 Cb 0.00 0.00 -0.12 0.00 -0.16 0.00 0.00 28.75 28.47 1ibk h GLU 76 CO 0.00 0.00 0.86 0.00 -1.18 0.00 0.00 179.01 178.69 1ibk h ARG 77 N -0.64 0.11 0.00 1.92 3.08 -1.91 -0.37 114.38 116.57 1ibk h ARG 77 Ca 0.00 -0.01 0.00 0.00 0.07 0.00 0.00 59.98 60.04 1ibk h ARG 77 Cb 0.01 -0.02 0.00 0.00 0.08 0.00 0.00 29.97 30.03 1ibk h ARG 77 CO 0.00 0.07 0.00 0.98 -1.07 0.00 0.00 179.97 179.95 1ibk n TYR 78 N -4.64 0.00 -0.33 3.04 9.36 -1.12 -0.22 117.16 123.25 1ibk n TYR 78 Ca 0.36 0.00 0.20 0.00 3.32 0.00 0.00 57.90 61.78 1ibk n TYR 78 Cb 1.39 -0.46 0.39 0.00 -0.63 0.00 0.00 39.34 40.04 1ibk n TYR 78 CO 0.00 0.00 0.00 0.00 0.22 0.00 0.00 176.86 177.08 1ibk h ARG 79 N 0.00 0.08 0.00 2.98 3.08 -0.99 -1.47 114.38 118.06 1ibk h ARG 79 Ca 0.00 -0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 1ibk h ARG 79 Cb 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 29.97 30.03 1ibk h ARG 79 CO 0.00 0.05 0.00 0.00 -1.07 0.00 0.00 179.97 178.95 1ibk n ALA 80 N -2.71 -0.46 -0.38 0.04 0.00 -0.68 -2.50 120.51 113.82 1ibk n ALA 80 Ca 0.28 0.00 -0.07 0.00 0.00 0.00 0.00 53.44 53.65 1ibk n ALA 80 Cb 0.92 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 20.33 1ibk n ALA 80 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.50 177.39 1ibk n LEU 81 N -1.92 -0.84 0.00 0.00 0.00 0.69 -0.82 117.00 114.12 1ibk n LEU 81 Ca 0.00 1.66 0.00 0.00 0.00 0.00 0.00 56.01 57.67 1ibk n LEU 81 Cb 0.00 -0.28 0.00 0.00 0.00 0.00 0.00 43.42 43.14 1ibk n LEU 81 CO 0.00 -1.40 0.19 -0.38 0.00 0.00 0.00 177.39 175.79 1ibk n ILE 82 N -5.25 0.00 -0.15 1.96 5.41 -0.64 0.14 119.36 120.83 1ibk n ILE 82 Ca 0.05 0.87 0.02 0.00 1.00 0.00 0.00 62.75 64.69 1ibk n ILE 82 Cb 0.30 -1.64 0.05 0.00 -0.71 0.00 0.00 39.64 37.63 1ibk n ILE 82 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 176.55 177.76 1ibk n GLU 83 N -0.55 -0.05 0.00 0.38 2.13 -1.04 0.32 120.64 121.83 1ibk n GLU 83 Ca 0.00 0.63 0.00 0.00 0.66 0.00 0.00 57.16 58.45 1ibk n GLU 83 Cb 0.00 -0.95 0.00 0.00 0.27 0.00 0.00 31.44 30.76 1ibk n GLU 83 CO 0.00 0.00 0.00 1.17 -0.41 0.00 0.00 177.13 177.89 1ibk n LYS 84 N -4.65 0.00 -0.32 5.31 4.81 0.00 -3.24 118.16 120.07 1ibk n LYS 84 Ca 0.06 0.35 0.22 0.00 -0.87 0.00 0.00 58.31 58.07 1ibk n LYS 84 Cb 0.19 -1.31 0.44 0.00 0.02 0.00 0.00 35.03 34.38 1ibk n LYS 84 CO 0.00 0.00 0.00 -0.07 1.17 0.00 0.00 177.40 178.50 1ibk h LEU 85 N 0.00 0.31 -0.43 3.14 3.38 0.57 -3.46 115.31 118.81 1ibk h LEU 85 Ca 0.00 0.21 0.00 0.00 0.09 0.00 0.00 57.88 58.18 1ibk h LEU 85 Cb 0.00 0.21 0.00 0.00 0.09 0.00 0.00 40.66 40.96 1ibk h LEU 85 CO 0.00 -0.21 0.00 0.61 0.09 0.00 0.00 178.44 178.93 1ibk n GLY 86 N -1.32 0.66 0.00 0.83 0.00 0.15 -5.06 105.19 100.45 1ibk n GLY 86 Ca 0.30 -0.66 0.00 0.00 0.00 0.00 0.00 46.02 45.66 1ibk n GLY 86 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 1ibk n ILE 87 N -0.14 0.00 -4.28 -0.61 5.41 -1.25 -5.04 119.36 113.45 1ibk n ILE 87 Ca 0.00 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.75 1ibk n ILE 87 Cb 0.07 0.00 0.00 0.00 -0.71 0.00 0.00 39.64 39.00 1ibk n ILE 87 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 176.55 177.09 1ibk n ARG 88 N 0.00 0.00 -0.29 0.38 5.12 -1.26 -4.82 116.66 115.78 1ibk n ARG 88 Ca 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 55.92 1ibk n ARG 88 Cb 0.00 0.00 0.00 0.00 -1.16 0.00 0.00 32.46 31.30 1ibk n ARG 88 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11