#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ibk n ASN 9 N 0.00 -6.52 -4.42 0.55 3.02 -1.26 -4.85 115.26 101.78 1ibk n ASN 9 Ca 0.00 1.01 -0.45 0.00 -0.03 0.00 0.00 54.58 55.11 1ibk n ASN 9 Cb 0.00 -1.92 -0.01 0.00 -0.61 0.00 0.00 39.78 37.24 1ibk n ASN 9 CO 0.00 0.00 0.00 -0.22 -2.62 0.00 0.00 177.26 174.42 1ibk s LEU 10 N -0.07 5.49 0.00 3.41 1.98 -1.26 -4.87 118.68 123.36 1ibk s LEU 10 Ca -0.03 -2.63 0.00 0.00 -2.89 0.00 0.00 54.13 48.58 1ibk s LEU 10 Cb 0.00 -2.35 0.00 0.00 0.66 0.00 0.00 46.19 44.51 1ibk s LEU 10 CO 0.08 -0.79 0.16 -0.24 -1.89 0.00 0.00 176.35 173.67 1ibk n SER 11 N 5.38 0.00 -3.63 3.68 2.88 -1.26 -2.65 113.62 118.02 1ibk n SER 11 Ca 0.26 0.00 -0.40 0.00 -1.33 0.00 0.00 58.87 57.40 1ibk n SER 11 Cb 0.46 0.00 0.02 0.00 -0.75 0.00 0.00 64.21 63.93 1ibk n SER 11 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1ibk n ALA 12 N -0.54 5.97 0.45 -1.46 0.00 -1.26 -3.70 120.51 119.97 1ibk n ALA 12 Ca 0.00 -4.63 0.08 0.00 0.00 0.00 0.00 53.44 48.90 1ibk n ALA 12 Cb 0.16 -2.13 -0.11 0.00 0.00 0.00 0.00 19.45 17.37 1ibk n ALA 12 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 1ibk n LEU 13 N 0.00 0.46 -0.24 0.00 4.32 -1.08 -4.03 117.00 116.42 1ibk n LEU 13 Ca 0.45 -0.29 0.05 0.00 -0.02 0.00 0.00 56.01 56.20 1ibk n LEU 13 Cb 0.27 0.00 0.17 0.00 -1.62 0.00 0.00 43.42 42.24 1ibk n LEU 13 CO 0.52 0.11 0.90 0.50 -1.22 0.00 0.00 177.39 178.21 1ibk h LYS 14 N 0.00 0.21 -0.90 3.23 3.64 -1.85 0.77 116.57 121.67 1ibk h LYS 14 Ca 0.00 -0.01 0.11 0.00 -1.27 0.00 0.00 60.65 59.48 1ibk h LYS 14 Cb 0.56 -0.05 -0.08 0.00 -0.41 0.00 0.00 32.23 32.25 1ibk h LYS 14 CO 0.00 0.14 0.53 0.00 -2.27 0.00 0.00 179.45 177.84 1ibk h ARG 15 N 0.22 0.81 0.75 1.90 2.47 -1.88 -0.33 114.38 118.31 1ibk h ARG 15 Ca 0.40 -0.05 -0.04 0.00 -1.26 0.00 0.00 59.98 59.04 1ibk h ARG 15 Cb 0.69 -0.18 0.00 0.00 -1.65 0.00 0.00 29.97 28.83 1ibk h ARG 15 CO -0.54 0.54 -0.40 1.25 0.56 0.00 0.00 179.97 181.37 1ibk h HIS 16 N 0.84 -1.06 -0.82 3.04 2.76 0.26 0.42 115.15 120.59 1ibk h HIS 16 Ca 0.45 -0.02 0.11 0.00 -2.20 0.00 0.00 60.37 58.71 1ibk h HIS 16 Cb 0.47 0.36 -0.12 0.00 1.55 0.00 0.00 27.41 29.67 1ibk h HIS 16 CO -0.04 -0.63 -0.36 0.54 -1.30 0.00 0.00 177.93 176.14 1ibk n ARG 17 N -4.99 -0.24 0.05 5.26 1.74 -0.46 0.15 116.66 118.17 1ibk n ARG 17 Ca -0.13 1.25 -0.12 0.00 -0.77 0.00 0.00 57.85 58.08 1ibk n ARG 17 Cb 0.43 -1.85 -0.07 0.00 -1.02 0.00 0.00 32.46 29.95 1ibk n ARG 17 CO 0.00 0.00 0.00 1.96 -1.52 0.00 0.00 177.63 178.07 1ibk h GLN 18 N 0.00 -0.04 -0.93 5.56 4.20 -0.87 -1.67 115.11 121.37 1ibk h GLN 18 Ca 0.24 0.00 0.20 0.00 0.06 0.00 0.00 58.65 59.15 1ibk h GLN 18 Cb 0.45 0.01 -0.17 0.00 0.30 0.00 0.00 27.48 28.06 1ibk h GLN 18 CO -0.80 -0.01 -0.18 0.66 -0.67 0.00 0.00 178.83 177.84 1ibk h SER 19 N -0.05 -0.77 0.08 1.46 4.64 0.60 0.63 113.55 120.13 1ibk h SER 19 Ca -0.00 0.27 0.01 0.00 -0.47 0.00 0.00 61.79 61.60 1ibk h SER 19 Cb 0.04 0.55 -0.01 0.00 -0.31 0.00 0.00 62.40 62.67 1ibk h SER 19 CO 0.01 -0.31 -0.11 -0.07 -0.87 0.00 0.00 176.83 175.48 1ibk h LEU 20 N 0.01 -0.30 0.15 5.97 3.38 -0.00 -1.54 115.31 122.97 1ibk h LEU 20 Ca 0.47 0.04 0.01 0.00 0.09 0.00 0.00 57.88 58.49 1ibk h LEU 20 Cb 0.77 0.11 -0.04 0.00 0.09 0.00 0.00 40.66 41.58 1ibk h LEU 20 CO -0.93 -0.17 -0.46 0.11 0.09 0.00 0.00 178.44 177.08 1ibk h LYS 21 N -0.23 -0.69 -0.92 1.13 1.57 1.00 -1.88 116.57 116.55 1ibk h LYS 21 Ca 0.02 0.05 0.22 0.00 -1.87 0.00 0.00 60.65 59.06 1ibk h LYS 21 Cb 0.24 0.16 -0.12 0.00 0.08 0.00 0.00 32.23 32.58 1ibk h LYS 21 CO -0.06 -0.46 0.45 0.00 -0.57 0.00 0.00 179.45 178.81 1ibk h ARG 22 N -0.71 0.46 0.06 3.15 3.08 -0.63 -1.04 114.38 118.74 1ibk h ARG 22 Ca 0.01 -0.03 0.02 0.00 0.07 0.00 0.00 59.98 60.05 1ibk h ARG 22 Cb 0.72 -0.10 -0.05 0.00 0.08 0.00 0.00 29.97 30.62 1ibk h ARG 22 CO -0.25 0.30 -0.54 -0.09 -1.07 0.00 0.00 179.97 178.33 1ibk h ARG 23 N 0.47 -0.69 -0.92 0.04 2.43 -0.45 0.20 114.38 115.46 1ibk h ARG 23 Ca 0.57 0.05 0.18 0.00 -0.81 0.00 0.00 59.98 59.97 1ibk h ARG 23 Cb 1.05 0.16 -0.08 0.00 -0.42 0.00 0.00 29.97 30.69 1ibk h ARG 23 CO -0.50 -0.46 0.59 1.25 -1.51 0.00 0.00 179.97 179.34 1ibk h LEU 24 N -0.72 0.55 0.66 3.80 5.85 -0.96 0.68 115.31 125.17 1ibk h LEU 24 Ca 0.00 0.05 -0.03 0.00 0.84 0.00 0.00 57.88 58.75 1ibk h LEU 24 Cb 0.75 -0.05 -0.00 0.00 0.37 0.00 0.00 40.66 41.72 1ibk h LEU 24 CO -0.32 0.23 -0.42 -0.09 -0.34 0.00 0.00 178.44 177.50 1ibk h ARG 25 N 0.56 -0.98 0.09 1.25 9.65 -0.61 -2.74 114.38 121.59 1ibk h ARG 25 Ca 0.48 0.07 -0.00 0.00 -1.10 0.00 0.00 59.98 59.43 1ibk h ARG 25 Cb 0.98 0.22 0.00 0.00 -1.39 0.00 0.00 29.97 29.79 1ibk h ARG 25 CO -0.22 -0.66 -0.04 -0.91 2.80 0.00 0.00 179.97 180.94 1ibk h ASN 26 N -1.02 -0.11 -1.00 -3.80 2.35 -0.04 -2.22 115.58 109.74 1ibk h ASN 26 Ca -0.09 -0.01 0.29 0.00 -0.55 0.00 0.00 56.30 55.95 1ibk h ASN 26 Cb 0.82 0.03 -0.04 0.00 0.05 0.00 0.00 38.32 39.18 1ibk h ASN 26 CO 0.08 -0.07 0.92 0.50 -1.65 0.00 0.00 177.43 177.21 1ibk h LYS 27 N -0.13 0.00 0.00 0.81 3.64 0.32 -1.82 116.57 119.38 1ibk h LYS 27 Ca -0.01 0.00 -0.39 0.00 -1.27 0.00 0.00 60.65 58.98 1ibk h LYS 27 Cb 0.10 0.00 -0.06 0.00 -0.41 0.00 0.00 32.23 31.87 1ibk h LYS 27 CO 0.02 0.00 -2.14 0.00 -2.27 0.00 0.00 179.45 175.06 1ibk n ALA 28 N -2.50 1.08 -0.24 5.00 0.00 -1.04 -3.28 120.51 119.54 1ibk n ALA 28 Ca 0.22 -0.90 0.02 0.00 0.00 0.00 0.00 53.44 52.77 1ibk n ALA 28 Cb 1.24 -0.11 0.10 0.00 0.00 0.00 0.00 19.45 20.68 1ibk n ALA 28 CO 0.00 0.00 0.00 0.87 0.00 0.00 0.00 177.50 178.37 1ibk h LYS 29 N -0.92 0.04 0.34 0.00 1.57 -0.80 0.28 116.57 117.09 1ibk h LYS 29 Ca -0.58 -0.00 -0.02 0.00 -1.87 0.00 0.00 60.65 58.18 1ibk h LYS 29 Cb 1.55 -0.01 0.00 0.00 0.08 0.00 0.00 32.23 33.85 1ibk h LYS 29 CO -0.33 0.03 -0.16 -0.22 -0.57 0.00 0.00 179.45 178.19 1ibk h LYS 30 N 0.04 -0.44 -0.87 3.15 3.64 -1.56 -2.19 116.57 118.34 1ibk h LYS 30 Ca 0.36 0.03 0.21 0.00 -1.27 0.00 0.00 60.65 59.97 1ibk h LYS 30 Cb 0.58 0.10 -0.12 0.00 -0.41 0.00 0.00 32.23 32.38 1ibk h LYS 30 CO -0.68 -0.21 0.35 1.03 -2.27 0.00 0.00 179.45 177.67 1ibk h SER 31 N -0.60 0.27 0.20 4.20 0.87 -1.01 0.22 113.55 117.70 1ibk h SER 31 Ca -0.05 0.15 -0.01 0.00 -1.23 0.00 0.00 61.79 60.66 1ibk h SER 31 Cb 0.44 0.15 0.00 0.00 -0.44 0.00 0.00 62.40 62.54 1ibk h SER 31 CO 0.08 -0.00 -0.10 0.00 -0.53 0.00 0.00 176.83 176.28 1ibk h ALA 32 N 1.69 -0.27 -0.02 6.23 0.00 -0.32 -2.79 119.26 123.78 1ibk h ALA 32 Ca 0.53 -0.11 0.00 0.00 0.00 0.00 0.00 54.91 55.34 1ibk h ALA 32 Cb 0.99 0.11 -0.00 0.00 0.00 0.00 0.00 17.79 18.88 1ibk h ALA 32 CO -0.53 -0.59 -0.02 0.82 0.00 0.00 0.00 179.25 178.93 1ibk h ILE 33 N -0.40 0.00 -0.38 0.00 2.04 -0.38 -1.79 117.51 116.60 1ibk h ILE 33 Ca -0.03 0.00 0.03 0.00 1.00 0.00 0.00 64.86 65.87 1ibk h ILE 33 Cb 0.31 0.00 -0.05 0.00 -0.74 0.00 0.00 36.82 36.34 1ibk h ILE 33 CO 0.05 0.00 -0.23 0.29 0.00 0.00 0.00 178.15 178.26 1ibk n LYS 34 N -2.87 -0.17 -0.23 2.37 5.02 -0.29 -1.09 118.16 120.90 1ibk n LYS 34 Ca -0.00 0.88 -0.12 0.00 -2.02 0.00 0.00 58.31 57.05 1ibk n LYS 34 Cb 0.01 -1.31 -0.09 0.00 -0.02 0.00 0.00 35.03 33.63 1ibk n LYS 34 CO 0.00 0.00 0.00 1.15 -0.52 0.00 0.00 177.40 178.03 1ibk h THR 35 N 0.00 0.01 -0.85 -0.18 2.02 -1.09 0.20 112.91 113.03 1ibk h THR 35 Ca 0.06 0.00 0.12 0.00 0.77 0.00 0.00 66.41 67.36 1ibk h THR 35 Cb 0.16 0.01 -0.06 0.00 -1.74 0.00 0.00 68.15 66.52 1ibk h THR 35 CO -0.36 0.00 0.55 -0.07 0.37 0.00 0.00 175.52 176.01 1ibk h LEU 36 N -0.26 0.67 0.83 2.58 3.38 -0.30 0.28 115.31 122.50 1ibk h LEU 36 Ca 0.12 0.03 -0.04 0.00 0.09 0.00 0.00 57.88 58.08 1ibk h LEU 36 Cb 0.54 -0.11 0.01 0.00 0.09 0.00 0.00 40.66 41.19 1ibk h LEU 36 CO -0.71 0.37 -0.40 0.28 0.09 0.00 0.00 178.44 178.07 1ibk h SER 37 N 0.73 -0.94 -0.45 -0.43 0.02 0.71 0.17 113.55 113.36 1ibk h SER 37 Ca 0.41 0.03 0.07 0.00 -0.84 0.00 0.00 61.79 61.46 1ibk h SER 37 Cb 0.57 0.24 -0.09 0.00 0.14 0.00 0.00 62.40 63.26 1ibk h SER 37 CO -0.17 -0.67 -0.44 0.11 -1.14 0.00 0.00 176.83 174.51 1ibk h LYS 38 N -1.12 -0.30 -0.83 3.45 1.57 -0.69 0.24 116.57 118.89 1ibk h LYS 38 Ca -0.11 0.02 0.13 0.00 -1.87 0.00 0.00 60.65 58.82 1ibk h LYS 38 Cb 0.85 0.07 -0.14 0.00 0.08 0.00 0.00 32.23 33.10 1ibk h LYS 38 CO 0.19 -0.20 -0.32 1.17 -0.57 0.00 0.00 179.45 179.72 1ibk n LYS 39 N -5.41 -0.19 -0.21 3.15 0.00 0.95 0.78 118.16 117.23 1ibk n LYS 39 Ca -0.00 1.28 -0.08 0.00 0.00 0.00 0.00 58.31 59.51 1ibk n LYS 39 Cb 0.35 -1.90 0.05 0.00 0.00 0.00 0.00 35.03 33.53 1ibk n LYS 39 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1ibk h ALA 40 N 1.18 0.91 0.76 3.14 0.00 0.24 -2.98 119.26 122.52 1ibk h ALA 40 Ca 0.30 -0.29 -0.04 0.00 0.00 0.00 0.00 54.91 54.88 1ibk h ALA 40 Cb 0.50 -0.24 0.01 0.00 0.00 0.00 0.00 17.79 18.06 1ibk h ALA 40 CO -0.83 0.66 -0.37 0.82 0.00 0.00 0.00 179.25 179.54 1ibk h ILE 41 N 0.99 0.00 0.00 0.00 2.04 0.24 -1.24 117.51 119.54 1ibk h ILE 41 Ca 0.19 -0.22 0.00 0.00 1.00 0.00 0.00 64.86 65.82 1ibk h ILE 41 Cb 0.49 0.00 0.00 0.00 -0.74 0.00 0.00 36.82 36.57 1ibk h ILE 41 CO 0.02 0.00 0.30 0.00 0.00 0.00 0.00 178.15 178.48 1ibk n GLN 42 N -5.38 0.01 -0.06 2.37 1.13 0.54 0.18 117.38 116.17 1ibk n GLN 42 Ca -0.13 0.28 -0.06 0.00 -1.94 0.00 0.00 57.00 55.16 1ibk n GLN 42 Cb 0.40 -1.84 -0.02 0.00 0.11 0.00 0.00 30.24 28.89 1ibk n GLN 42 CO 0.00 0.00 0.00 1.28 -1.44 0.00 0.00 177.06 176.90 1ibk n LEU 43 N -1.35 1.44 -0.17 1.08 4.77 -0.95 -4.10 117.00 117.72 1ibk n LEU 43 Ca -0.00 0.36 0.22 0.00 -0.03 0.00 0.00 56.01 56.56 1ibk n LEU 43 Cb 0.31 -0.72 0.61 0.00 -2.33 0.00 0.00 43.42 41.28 1ibk n LEU 43 CO 0.01 -0.39 1.22 0.00 -1.33 0.00 0.00 177.39 176.91 1ibk h ALA 44 N -1.24 2.44 -0.89 -1.18 0.00 -0.13 0.62 119.26 118.88 1ibk h ALA 44 Ca 0.00 -0.01 0.22 0.00 0.00 0.00 0.00 54.91 55.12 1ibk h ALA 44 Cb 0.62 0.01 -0.16 0.00 0.00 0.00 0.00 17.79 18.26 1ibk h ALA 44 CO 0.00 -0.68 -0.01 0.37 0.00 0.00 0.00 179.25 178.94 1ibk h GLN 45 N 0.21 0.05 -0.49 0.00 -0.00 0.18 1.24 115.11 116.30 1ibk h GLN 45 Ca 0.40 -0.00 -0.18 0.00 -0.00 0.00 0.00 58.65 58.87 1ibk h GLN 45 Cb 1.25 -0.01 -0.10 0.00 0.00 0.00 0.00 27.48 28.61 1ibk h GLN 45 CO -0.08 0.04 0.11 -0.85 0.00 0.00 0.00 178.83 178.04 1ibk n GLU 46 N -5.44 2.65 -3.56 1.69 0.28 0.21 -4.89 120.64 111.58 1ibk n GLU 46 Ca 0.18 -3.05 -0.21 0.00 -0.16 0.00 0.00 57.16 53.93 1ibk n GLU 46 Cb 0.61 -1.96 0.02 0.00 1.43 0.00 0.00 31.44 31.53 1ibk n GLU 46 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 1ibk n GLY 47 N -0.72 -1.17 1.50 -1.84 0.00 0.43 -4.89 105.19 98.49 1ibk n GLY 47 Ca 0.35 0.51 0.03 0.00 0.00 0.00 0.00 46.02 46.91 1ibk n GLY 47 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1ibk n LYS 48 N -3.00 3.66 0.00 1.61 4.76 -1.13 -4.87 118.16 119.18 1ibk n LYS 48 Ca -0.15 -3.04 0.00 0.00 -2.87 0.00 0.00 58.31 52.26 1ibk n LYS 48 Cb 0.60 -2.07 0.00 0.00 -1.84 0.00 0.00 35.03 31.72 1ibk n LYS 48 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1ibk n ALA 49 N -0.13 0.00 -1.00 7.82 0.00 -1.26 -1.88 120.51 124.06 1ibk n ALA 49 Ca 0.29 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.73 1ibk n ALA 49 Cb 1.13 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.58 1ibk n ALA 49 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1ibk n GLU 50 N 0.00 0.00 0.17 0.00 1.02 -1.26 0.19 120.64 120.76 1ibk n GLU 50 Ca 0.00 0.32 0.15 0.00 -0.02 0.00 0.00 57.16 57.62 1ibk n GLU 50 Cb 0.00 -0.87 0.75 0.00 -0.02 0.00 0.00 31.44 31.30 1ibk n GLU 50 CO 0.00 0.00 0.00 1.05 1.18 0.00 0.00 177.13 179.36 1ibk h GLU 51 N 0.00 0.00 0.35 3.49 4.11 -1.81 0.73 114.58 121.45 1ibk h GLU 51 Ca 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 59.36 59.41 1ibk h GLU 51 Cb 0.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.25 1ibk h GLU 51 CO 0.00 0.00 -0.17 0.00 0.07 0.00 0.00 179.01 178.91 1ibk h ALA 52 N 1.84 -0.47 0.58 1.06 0.00 -0.92 -2.10 119.26 119.24 1ibk h ALA 52 Ca 0.10 -0.17 -0.03 0.00 0.00 0.00 0.00 54.91 54.81 1ibk h ALA 52 Cb 0.46 0.18 0.01 0.00 0.00 0.00 0.00 17.79 18.44 1ibk h ALA 52 CO -0.00 -0.65 -0.28 -0.07 0.00 0.00 0.00 179.25 178.25 1ibk h LEU 53 N -0.71 -0.66 -0.72 0.00 3.38 0.28 -1.49 115.31 115.38 1ibk h LEU 53 Ca -0.05 -0.03 0.12 0.00 0.09 0.00 0.00 57.88 58.00 1ibk h LEU 53 Cb 0.49 0.17 -0.12 0.00 0.09 0.00 0.00 40.66 41.29 1ibk h LEU 53 CO 0.08 -0.35 -0.27 0.29 0.09 0.00 0.00 178.44 178.27 1ibk n LYS 54 N -5.36 -0.16 0.47 1.13 5.02 0.18 0.12 118.16 119.56 1ibk n LYS 54 Ca -0.12 1.12 -0.20 0.00 -2.02 0.00 0.00 58.31 57.09 1ibk n LYS 54 Cb 0.34 -1.66 -0.10 0.00 -0.02 0.00 0.00 35.03 33.60 1ibk n LYS 54 CO 0.00 0.00 0.00 0.82 -0.52 0.00 0.00 177.40 177.70 1ibk h ILE 55 N 0.00 0.11 -0.78 -0.18 2.04 -1.23 -2.13 117.51 115.34 1ibk h ILE 55 Ca 0.26 0.00 0.24 0.00 1.00 0.00 0.00 64.86 66.36 1ibk h ILE 55 Cb 0.44 0.11 -0.15 0.00 -0.74 0.00 0.00 36.82 36.49 1ibk h ILE 55 CO -0.72 0.00 0.09 0.80 0.00 0.00 0.00 178.15 178.32 1ibk n MET 56 N -5.61 -0.06 0.15 2.37 1.56 0.33 0.49 117.12 116.35 1ibk n MET 56 Ca -0.16 1.16 -0.13 0.00 -0.27 0.00 0.00 57.70 58.30 1ibk n MET 56 Cb 0.48 -1.88 -0.08 0.00 2.15 0.00 0.00 33.22 33.89 1ibk n MET 56 CO 0.00 0.00 0.00 0.00 -0.73 0.00 0.00 175.97 175.24 1ibk h ARG 57 N 0.00 -0.65 -0.48 2.12 -0.00 0.16 0.33 114.38 115.86 1ibk h ARG 57 Ca 0.51 0.04 0.05 0.00 -0.50 0.00 0.00 59.98 60.09 1ibk h ARG 57 Cb 1.13 0.15 -0.08 0.00 0.00 0.00 0.00 29.97 31.17 1ibk h ARG 57 CO -0.71 -0.43 -0.46 0.87 0.00 0.00 0.00 179.97 179.24 1ibk h LYS 58 N -0.68 -0.21 -0.86 0.04 1.57 0.19 0.29 116.57 116.91 1ibk h LYS 58 Ca -0.03 0.01 0.10 0.00 -1.87 0.00 0.00 60.65 58.86 1ibk h LYS 58 Cb 0.63 0.05 -0.12 0.00 0.08 0.00 0.00 32.23 32.87 1ibk h LYS 58 CO -0.14 -0.14 -0.45 0.00 -0.57 0.00 0.00 179.45 178.15 1ibk n ALA 59 N -3.07 -0.40 -0.09 3.86 0.00 -0.59 0.73 120.51 120.95 1ibk n ALA 59 Ca -0.01 0.77 -0.08 0.00 0.00 0.00 0.00 53.44 54.12 1ibk n ALA 59 Cb 0.25 -0.21 -0.06 0.00 0.00 0.00 0.00 19.45 19.44 1ibk n ALA 59 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.50 178.99 1ibk h GLU 60 N 0.00 -0.21 -0.17 0.00 4.81 0.32 0.38 114.58 119.70 1ibk h GLU 60 Ca 0.19 0.01 0.02 0.00 -0.13 0.00 0.00 59.36 59.45 1ibk h GLU 60 Cb 0.41 0.05 -0.02 0.00 0.63 0.00 0.00 28.75 29.81 1ibk h GLU 60 CO -0.82 -0.14 -0.13 1.03 -0.73 0.00 0.00 179.01 178.22 1ibk h SER 61 N -0.21 -0.47 -0.84 1.04 0.87 0.20 0.11 113.55 114.25 1ibk h SER 61 Ca 0.05 0.07 0.13 0.00 -1.23 0.00 0.00 61.79 60.81 1ibk h SER 61 Cb 0.34 0.20 -0.14 0.00 -0.44 0.00 0.00 62.40 62.36 1ibk h SER 61 CO -0.36 -0.07 -0.32 0.18 -0.53 0.00 0.00 176.83 175.73 1ibk n LEU 62 N -3.44 -0.53 0.27 2.23 7.99 0.67 -0.42 117.00 123.77 1ibk n LEU 62 Ca -0.00 1.46 -0.17 0.00 -0.01 0.00 0.00 56.01 57.29 1ibk n LEU 62 Cb 0.07 -0.34 -0.09 0.00 -0.11 0.00 0.00 43.42 42.95 1ibk n LEU 62 CO -0.02 -1.32 0.59 0.40 -1.51 0.00 0.00 177.39 175.53 1ibk h ILE 63 N 0.00 0.16 -0.71 -0.08 2.04 0.93 0.21 117.51 120.06 1ibk h ILE 63 Ca 0.30 0.00 0.15 0.00 1.00 0.00 0.00 64.86 66.31 1ibk h ILE 63 Cb 0.51 0.16 -0.11 0.00 -0.74 0.00 0.00 36.82 36.64 1ibk h ILE 63 CO -0.83 0.00 0.14 0.44 0.00 0.00 0.00 178.15 177.90 1ibk h ASP 64 N -0.88 -0.04 -0.58 1.72 3.32 0.17 0.11 116.42 120.24 1ibk h ASP 64 Ca -0.05 0.15 -0.01 0.00 0.02 0.00 0.00 57.03 57.14 1ibk h ASP 64 Cb 0.77 0.21 -0.03 0.00 0.22 0.00 0.00 39.33 40.50 1ibk h ASP 64 CO -0.04 -0.05 0.32 0.11 -1.72 0.00 0.00 179.24 177.86 1ibk h LYS 65 N 0.24 0.80 -0.72 3.56 1.57 -0.35 -1.88 116.57 119.81 1ibk h LYS 65 Ca 0.39 -0.09 0.14 0.00 -1.87 0.00 0.00 60.65 59.22 1ibk h LYS 65 Cb 0.66 -0.16 -0.14 0.00 0.08 0.00 0.00 32.23 32.68 1ibk h LYS 65 CO -0.51 0.61 -0.22 0.00 -0.57 0.00 0.00 179.45 178.77 1ibk h ALA 66 N 1.15 0.39 0.00 3.86 0.00 0.21 0.62 119.26 125.47 1ibk h ALA 66 Ca 0.20 0.27 -0.03 0.00 0.00 0.00 0.00 54.91 55.35 1ibk h ALA 66 Cb 0.04 0.61 -0.00 0.00 0.00 0.00 0.00 17.79 18.44 1ibk h ALA 66 CO -0.03 -0.46 -0.14 0.00 0.00 0.00 0.00 179.25 178.61 1ibk h ALA 67 N 1.60 1.30 -0.35 0.00 0.00 -0.84 -2.60 119.26 118.37 1ibk h ALA 67 Ca 0.33 -0.13 0.08 0.00 0.00 0.00 0.00 54.91 55.19 1ibk h ALA 67 Cb 0.54 -0.02 -0.08 0.00 0.00 0.00 0.00 17.79 18.23 1ibk h ALA 67 CO -0.75 0.18 -0.21 -0.22 0.00 0.00 0.00 179.25 178.25 1ibk h LYS 68 N 0.00 -0.16 0.00 0.00 1.63 0.94 -3.37 116.57 115.62 1ibk h LYS 68 Ca -0.00 0.01 0.00 0.00 -0.85 0.00 0.00 60.65 59.81 1ibk h LYS 68 Cb 0.38 0.04 0.00 0.00 -0.60 0.00 0.00 32.23 32.04 1ibk h LYS 68 CO 0.02 -0.10 0.00 0.41 -3.45 0.00 0.00 179.45 176.32 1ibk n GLY 69 N -1.37 1.13 0.55 5.01 0.00 -0.98 -4.99 105.19 104.53 1ibk n GLY 69 Ca 0.01 -1.49 0.06 0.00 0.00 0.00 0.00 46.02 44.60 1ibk n GLY 69 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1ibk n SER 70 N 0.00 2.12 -0.02 1.61 3.41 -1.26 -4.39 113.62 115.10 1ibk n SER 70 Ca 0.00 -3.61 -0.00 0.00 -0.26 0.00 0.00 58.87 55.00 1ibk n SER 70 Cb 0.00 -0.52 -0.00 0.00 -0.26 0.00 0.00 64.21 63.43 1ibk n SER 70 CO 0.00 0.00 0.00 0.74 -0.16 0.00 0.00 175.04 175.62 1ibk h THR 71 N 0.76 0.00 0.00 6.66 2.02 -1.88 -3.42 112.91 117.05 1ibk h THR 71 Ca 0.03 -0.42 0.00 0.00 0.77 0.00 0.00 66.41 66.79 1ibk h THR 71 Cb 1.12 0.00 0.00 0.00 -1.74 0.00 0.00 68.15 67.53 1ibk h THR 71 CO 0.07 0.00 -0.35 -0.07 0.37 0.00 0.00 175.52 175.54 1ibk h LEU 72 N -0.42 0.00 -0.19 2.58 3.38 -1.85 -3.49 115.31 115.32 1ibk h LEU 72 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1ibk h LEU 72 Cb 0.00 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.75 1ibk h LEU 72 CO 0.00 0.67 -0.18 1.57 0.09 0.00 0.00 178.44 180.59 1ibk n HIS 73 N -4.66 -0.85 -1.13 1.13 -0.00 -1.26 -4.62 115.22 103.83 1ibk n HIS 73 Ca -0.05 0.45 0.00 0.00 0.46 0.00 0.00 57.72 58.58 1ibk n HIS 73 Cb 0.18 -1.04 0.00 0.00 -0.12 0.00 0.00 29.99 29.01 1ibk n HIS 73 CO 0.00 0.00 0.00 1.63 0.46 0.00 0.00 176.34 178.43 1ibk n LYS 74 N -1.09 0.00 0.00 1.57 4.76 -1.26 -3.73 118.16 118.41 1ibk n LYS 74 Ca 0.00 0.00 0.12 0.00 -2.87 0.00 0.00 58.31 55.56 1ibk n LYS 74 Cb 0.01 0.00 0.06 0.00 -1.84 0.00 0.00 35.03 33.26 1ibk n LYS 74 CO 0.00 0.00 0.00 0.09 -1.37 0.00 0.00 177.40 176.12 1ibk n ASN 75 N 1.97 2.67 -0.11 4.39 3.02 -1.26 -4.06 115.26 121.88 1ibk n ASN 75 Ca 0.00 -1.83 -0.06 0.00 -0.03 0.00 0.00 54.58 52.66 1ibk n ASN 75 Cb 0.00 0.16 0.02 0.00 -0.61 0.00 0.00 39.78 39.35 1ibk n ASN 75 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1ibk h ALA 76 N 4.40 0.44 -0.13 5.41 0.00 -1.82 0.61 119.26 128.16 1ibk h ALA 76 Ca 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 54.91 54.94 1ibk h ALA 76 Cb 0.91 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.70 1ibk h ALA 76 CO 0.00 -0.25 0.04 0.00 0.00 0.00 0.00 179.25 179.04 1ibk h ALA 77 N 1.23 0.18 -0.48 0.00 0.00 -1.80 -1.63 119.26 116.76 1ibk h ALA 77 Ca 0.17 -0.12 0.10 0.00 0.00 0.00 0.00 54.91 55.05 1ibk h ALA 77 Cb 0.13 -0.05 -0.09 0.00 0.00 0.00 0.00 17.79 17.78 1ibk h ALA 77 CO -0.16 -0.21 -0.13 0.00 0.00 0.00 0.00 179.25 178.75 1ibk h ALA 78 N 0.86 0.30 0.08 0.00 0.00 -1.49 -0.60 119.26 118.41 1ibk h ALA 78 Ca 0.04 0.18 0.00 0.00 0.00 0.00 0.00 54.91 55.14 1ibk h ALA 78 Cb 0.22 0.38 -0.02 0.00 0.00 0.00 0.00 17.79 18.37 1ibk h ALA 78 CO -0.00 -0.45 -0.22 -0.09 0.00 0.00 0.00 179.25 178.49 1ibk h ARG 79 N -0.01 -0.32 0.00 0.00 2.43 0.45 0.53 114.38 117.46 1ibk h ARG 79 Ca 0.23 0.02 0.00 0.00 -0.81 0.00 0.00 59.98 59.42 1ibk h ARG 79 Cb 0.36 0.07 0.00 0.00 -0.42 0.00 0.00 29.97 29.98 1ibk h ARG 79 CO -0.50 -0.21 0.00 0.54 -1.51 0.00 0.00 179.97 178.29 1ibk n ARG 80 N -3.68 0.00 -0.38 0.20 5.12 -0.63 -0.50 116.66 116.79 1ibk n ARG 80 Ca -0.04 0.44 -0.09 0.00 -1.93 0.00 0.00 57.85 56.23 1ibk n ARG 80 Cb 0.18 -0.78 -0.08 0.00 -1.16 0.00 0.00 32.46 30.62 1ibk n ARG 80 CO 0.00 0.00 0.00 1.63 -1.93 0.00 0.00 177.63 177.33 1ibk n LYS 81 N -1.36 -0.39 0.00 5.56 5.02 -0.32 -0.44 118.16 126.23 1ibk n LYS 81 Ca 0.00 1.40 0.00 0.00 -2.02 0.00 0.00 58.31 57.69 1ibk n LYS 81 Cb 0.00 -2.06 0.00 0.00 -0.02 0.00 0.00 35.03 32.95 1ibk n LYS 81 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 1ibk n SER 82 N -5.17 0.00 -0.35 4.39 2.88 0.29 -0.28 113.62 115.38 1ibk n SER 82 Ca 0.03 0.97 0.27 0.00 -1.33 0.00 0.00 58.87 58.80 1ibk n SER 82 Cb 0.25 -0.47 0.56 0.00 -0.75 0.00 0.00 64.21 63.80 1ibk n SER 82 CO 0.00 0.00 0.00 0.03 -1.23 0.00 0.00 175.04 173.84 1ibk h ARG 83 N 0.00 0.29 0.09 -1.46 3.08 0.68 0.15 114.38 117.22 1ibk h ARG 83 Ca 0.00 -0.02 -0.00 0.00 0.07 0.00 0.00 59.98 60.03 1ibk h ARG 83 Cb 0.00 -0.07 0.00 0.00 0.08 0.00 0.00 29.97 29.99 1ibk h ARG 83 CO 0.00 0.19 -0.05 1.25 -1.07 0.00 0.00 179.97 180.30 1ibk h LEU 84 N 0.30 -0.11 -2.72 3.04 6.46 0.74 -2.02 115.31 121.00 1ibk h LEU 84 Ca 0.64 -0.47 -0.00 0.00 -0.12 0.00 0.00 57.88 57.93 1ibk h LEU 84 Cb 1.79 0.03 -0.00 0.00 -0.73 0.00 0.00 40.66 41.75 1ibk h LEU 84 CO -0.30 0.53 -0.00 0.24 -0.62 0.00 0.00 178.44 178.28 1ibk h MET 85 N -0.86 0.00 0.00 1.25 2.86 -0.14 -0.39 114.93 117.64 1ibk h MET 85 Ca -0.01 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.63 1ibk h MET 85 Cb 0.57 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.23 1ibk h MET 85 CO 0.02 0.00 0.00 -2.13 1.06 0.00 0.00 176.91 175.87 1ibk n ARG 86 N -3.41 0.00 -0.18 1.72 3.00 0.48 -2.28 116.66 115.99 1ibk n ARG 86 Ca -0.03 0.03 -0.09 0.00 -0.00 0.00 0.00 57.85 57.76 1ibk n ARG 86 Cb 0.08 -0.96 -0.05 0.00 0.00 0.00 0.00 32.46 31.53 1ibk n ARG 86 CO 0.00 0.00 0.00 0.87 0.00 0.00 0.00 177.63 178.50 1ibk h LYS 87 N 0.00 -0.26 -0.52 -0.14 1.57 -1.11 -0.90 116.57 115.22 1ibk h LYS 87 Ca 0.00 0.02 0.06 0.00 -1.87 0.00 0.00 60.65 58.86 1ibk h LYS 87 Cb 0.00 0.06 -0.09 0.00 0.08 0.00 0.00 32.23 32.28 1ibk h LYS 87 CO 0.00 -0.17 -0.53 0.28 -0.57 0.00 0.00 179.45 178.46 1ibk h VAL 88 N -0.27 0.02 0.17 0.50 2.07 -1.21 1.18 116.25 118.72 1ibk h VAL 88 Ca 0.16 0.00 0.01 0.00 0.82 0.00 0.00 66.70 67.69 1ibk h VAL 88 Cb 0.57 0.02 -0.04 0.00 -1.52 0.00 0.00 31.29 30.32 1ibk h VAL 88 CO -0.66 0.00 -0.37 -0.09 0.02 0.00 0.00 177.57 176.48 1ibk h ARG 89 N -0.31 -0.61 0.04 1.57 2.43 -0.97 0.65 114.38 117.19 1ibk h ARG 89 Ca 0.11 0.04 0.01 0.00 -0.81 0.00 0.00 59.98 59.33 1ibk h ARG 89 Cb 0.57 0.14 -0.02 0.00 -0.42 0.00 0.00 29.97 30.23 1ibk h ARG 89 CO -0.66 -0.41 -0.24 1.96 -1.51 0.00 0.00 179.97 179.11 1ibk h GLN 90 N -0.63 -0.33 -1.26 0.20 4.20 0.16 -1.24 115.11 116.22 1ibk h GLN 90 Ca 0.02 0.02 0.40 0.00 0.06 0.00 0.00 58.65 59.15 1ibk h GLN 90 Cb 0.64 0.07 -0.12 0.00 0.30 0.00 0.00 27.48 28.37 1ibk h GLN 90 CO -0.18 -0.22 0.81 -0.07 -0.67 0.00 0.00 178.83 178.50 1ibk h LEU 91 N -0.34 0.28 0.17 1.46 3.38 0.15 0.51 115.31 120.92 1ibk h LEU 91 Ca -0.00 0.13 0.01 0.00 0.09 0.00 0.00 57.88 58.11 1ibk h LEU 91 Cb 0.34 0.11 -0.03 0.00 0.09 0.00 0.00 40.66 41.18 1ibk h LEU 91 CO -0.14 -0.14 -0.24 -0.07 0.09 0.00 0.00 178.44 177.94 1ibk h LEU 92 N 0.14 -0.65 -7.28 1.67 3.38 0.37 -3.38 115.31 109.55 1ibk h LEU 92 Ca 0.78 0.07 -0.16 0.00 0.09 0.00 0.00 57.88 58.66 1ibk h LEU 92 Cb 2.37 0.24 -0.05 0.00 0.09 0.00 0.00 40.66 43.30 1ibk h LEU 92 CO -0.41 -0.33 1.37 -0.62 0.09 0.00 0.00 178.44 178.53 1ibk n GLU 93 N -5.36 0.00 0.00 1.13 -0.58 0.18 -2.84 120.64 113.16 1ibk n GLU 93 Ca -0.07 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.67 1ibk n GLU 93 Cb 0.27 -0.91 0.00 0.00 -0.57 0.00 0.00 31.44 30.23 1ibk n GLU 93 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1ibk n ALA 94 N 4.53 0.00 -0.58 0.62 0.00 -1.26 -4.88 120.51 118.95 1ibk n ALA 94 Ca 0.30 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.74 1ibk n ALA 94 Cb 0.30 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.75 1ibk n ALA 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1ibk n ALA 95 N 0.00 0.00 -0.82 0.00 0.00 -1.25 -4.89 120.51 113.55 1ibk n ALA 95 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1ibk n ALA 95 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 1ibk n ALA 95 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1ibk n GLY 96 N -2.23 0.00 0.96 0.00 0.00 -1.13 -5.00 105.19 97.79 1ibk n GLY 96 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 1ibk n GLY 96 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1ibk n ALA 97 N -2.46 -1.92 -1.53 4.61 0.00 -1.26 -4.87 120.51 113.08 1ibk n ALA 97 Ca 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 53.44 53.10 1ibk n ALA 97 Cb 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 19.45 19.37 1ibk n ALA 97 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 1ibk n PRO 98 N -0.25 0.63 0.07 0.00 -0.04 -1.26 -4.78 135.00 129.37 1ibk n PRO 98 Ca 0.00 -0.11 -0.03 0.00 -0.04 0.00 0.00 63.50 63.32 1ibk n PRO 98 Cb 0.00 -2.79 -0.02 0.00 -0.04 0.00 0.00 33.50 30.66 1ibk n PRO 98 CO 0.00 0.00 0.00 -0.07 -0.04 0.00 0.00 175.50 175.39 1ibk h LEU 99 N 17.36 -0.18 0.00 1.53 3.38 -1.89 -3.22 115.31 132.29 1ibk h LEU 99 Ca -0.14 0.01 0.00 0.00 0.09 0.00 0.00 57.88 57.84 1ibk h LEU 99 Cb 1.24 0.05 0.00 0.00 0.09 0.00 0.00 40.66 42.04 1ibk h LEU 99 CO 1.23 0.00 0.00 -0.38 0.09 0.00 0.00 178.44 179.39 1ibk n ILE 100 N -3.34 0.74 -3.45 1.22 5.41 -1.26 -4.87 119.36 113.81 1ibk n ILE 100 Ca -0.03 0.18 0.00 0.00 1.00 0.00 0.00 62.75 63.91 1ibk n ILE 100 Cb 0.09 -0.89 0.00 0.00 -0.71 0.00 0.00 39.64 38.13 1ibk n ILE 100 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 1ibk n GLY 101 N 0.28 0.00 0.00 7.39 0.00 -1.22 -4.86 105.19 106.78 1ibk n GLY 101 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.07 1ibk n GLY 101 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1ibk n GLY 102 N -0.93 -2.46 3.45 -0.02 0.00 -1.26 -4.11 105.19 99.86 1ibk n GLY 102 Ca 0.00 -0.31 -0.39 0.00 0.00 0.00 0.00 46.02 45.31 1ibk n GLY 102 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1ibk n GLY 103 N 1.00 0.44 3.15 -0.02 0.00 -1.26 -4.56 105.19 103.93 1ibk n GLY 103 Ca 0.00 -0.80 0.04 0.00 0.00 0.00 0.00 46.02 45.26 1ibk n GLY 103 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1ibk s LEU 104 N 0.43 -1.08 0.80 0.99 1.43 -1.26 -4.97 118.68 115.03 1ibk s LEU 104 Ca 0.62 0.58 -0.12 0.00 -1.03 0.00 0.00 54.13 54.17 1ibk s LEU 104 Cb 0.13 1.87 0.08 0.00 0.03 0.00 0.00 46.19 48.30 1ibk s LEU 104 CO 0.31 -0.20 1.16 -0.44 0.23 0.00 0.00 176.35 177.41 1ibk s SER 105 N 2.89 3.78 0.00 2.29 0.01 -1.26 -4.89 113.70 116.52 1ibk s SER 105 Ca 0.13 2.21 0.00 0.00 1.31 0.00 0.00 55.95 59.60 1ibk s SER 105 Cb -0.12 -2.57 0.00 0.00 0.21 0.00 0.00 66.02 63.54 1ibk s SER 105 CO -0.19 -2.54 0.12 0.00 0.41 0.00 0.00 173.24 171.05