#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2x9r s ILE 4 N 0.00 5.26 -0.18 -0.18 1.09 -1.22 -4.47 121.20 121.50 2x9r s ILE 4 Ca 0.00 0.68 -0.01 0.00 -1.10 0.00 0.00 60.65 60.23 2x9r s ILE 4 Cb 0.00 -3.69 0.00 0.00 -1.06 0.00 0.00 42.46 37.71 2x9r s ILE 4 CO 0.00 0.38 -0.14 -0.60 -0.10 0.00 0.00 174.94 174.48 2x9r s ARG 5 N 0.43 3.20 -0.06 2.79 3.52 -0.45 -2.44 118.95 125.95 2x9r s ARG 5 Ca 0.20 -0.74 0.03 0.00 -0.13 0.00 0.00 55.73 55.09 2x9r s ARG 5 Cb -0.14 -2.71 0.01 0.00 -1.56 0.00 0.00 34.95 30.55 2x9r s ARG 5 CO 0.06 -0.10 -0.13 0.96 -0.81 0.00 0.00 175.30 175.29 2x9r s ILE 6 N 1.11 1.15 0.19 4.11 -5.25 -1.16 -1.03 121.20 120.32 2x9r s ILE 6 Ca 0.00 -0.51 -0.06 0.00 -0.99 0.00 0.00 60.65 59.09 2x9r s ILE 6 Cb -0.14 -1.04 -0.06 0.00 2.95 0.00 0.00 42.46 44.17 2x9r s ILE 6 CO -0.04 0.35 0.46 -0.54 -1.79 0.00 0.00 174.94 173.38 2x9r s LYS 7 N 0.51 3.68 -0.49 0.37 -0.14 0.29 -2.91 119.74 121.05 2x9r s LYS 7 Ca -0.12 0.05 0.03 0.00 -1.36 0.00 0.00 55.97 54.57 2x9r s LYS 7 Cb -0.14 -2.75 0.16 0.00 -1.68 0.00 0.00 37.83 33.41 2x9r s LYS 7 CO 0.03 0.38 0.34 -0.51 -0.76 0.00 0.00 175.35 174.84 2x9r s LEU 8 N -2.83 2.59 0.31 3.17 1.43 0.37 -2.82 118.68 120.90 2x9r s LEU 8 Ca 0.44 -3.08 0.02 0.00 -1.03 0.00 0.00 54.13 50.47 2x9r s LEU 8 Cb -0.12 -0.90 -0.03 0.00 0.03 0.00 0.00 46.19 45.17 2x9r s LEU 8 CO 0.24 -0.19 0.49 -0.13 0.23 0.00 0.00 176.35 176.99 2x9r s ARG 9 N -0.17 3.48 0.00 1.70 0.52 -0.87 -2.02 118.95 121.59 2x9r s ARG 9 Ca 0.26 -0.44 0.00 0.00 -0.52 0.00 0.00 55.73 55.02 2x9r s ARG 9 Cb -0.08 -2.73 0.00 0.00 0.52 0.00 0.00 34.95 32.66 2x9r s ARG 9 CO -0.12 0.24 0.00 0.41 0.02 0.00 0.00 175.30 175.85 2x9r n GLY 10 N -1.60 0.89 0.11 -3.53 0.00 -1.13 -1.74 105.19 98.20 2x9r n GLY 10 Ca -0.06 -1.07 -0.22 0.00 0.00 0.00 0.00 46.02 44.67 2x9r n GLY 10 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 2x9r n PHE 11 N -0.70 0.98 -2.85 1.61 0.99 -1.26 -2.21 117.46 114.03 2x9r n PHE 11 Ca 0.00 0.38 -0.42 0.00 -0.00 0.00 0.00 57.45 57.40 2x9r n PHE 11 Cb 0.00 -1.10 -0.04 0.00 -1.00 0.00 0.00 39.48 37.34 2x9r n PHE 11 CO 0.00 0.00 0.00 0.34 -0.00 0.00 0.00 176.76 177.10 2x9r s ASP 12 N -6.93 6.83 0.02 4.37 3.68 -1.26 -4.59 116.67 118.80 2x9r s ASP 12 Ca -0.28 0.99 -0.17 0.00 2.13 0.00 0.00 52.55 55.22 2x9r s ASP 12 Cb 0.07 -2.45 -0.33 0.00 -1.45 0.00 0.00 42.92 38.75 2x9r s ASP 12 CO 0.62 -0.60 1.01 1.12 0.13 0.00 0.00 175.17 177.46 2x9r h HIS 13 N 7.80 0.93 0.00 -5.34 2.07 -1.96 -1.50 115.15 117.16 2x9r h HIS 13 Ca -0.23 -0.65 0.00 0.00 -2.85 0.00 0.00 60.37 56.64 2x9r h HIS 13 Cb 1.09 -0.05 0.00 0.00 2.57 0.00 0.00 27.41 31.02 2x9r h HIS 13 CO 0.77 1.50 0.08 1.63 -3.07 0.00 0.00 177.93 178.84 2x9r n LYS 14 N -3.81 0.00 -0.03 5.12 5.02 -1.26 0.45 118.16 123.65 2x9r n LYS 14 Ca -0.16 0.36 -0.07 0.00 -2.02 0.00 0.00 58.31 56.42 2x9r n LYS 14 Cb 1.03 -1.58 -0.02 0.00 -0.02 0.00 0.00 35.03 34.43 2x9r n LYS 14 CO 0.00 0.00 0.00 0.25 -0.52 0.00 0.00 177.40 177.13 2x9r n THR 15 N -1.35 0.36 0.14 -0.18 -2.24 -1.23 -4.27 114.28 105.52 2x9r n THR 15 Ca 0.00 -0.10 0.09 0.00 -2.27 0.00 0.00 64.05 61.77 2x9r n THR 15 Cb 0.08 -1.52 0.49 0.00 -2.10 0.00 0.00 70.33 67.28 2x9r n THR 15 CO 0.00 0.00 0.00 -0.11 -0.57 0.00 0.00 175.07 174.39 2x9r n LEU 16 N -3.25 0.46 -0.09 3.22 -0.00 -0.57 -1.15 117.00 115.63 2x9r n LEU 16 Ca -0.13 0.71 -0.19 0.00 -0.00 0.00 0.00 56.01 56.39 2x9r n LEU 16 Cb 0.59 -0.76 -0.12 0.00 -0.00 0.00 0.00 43.42 43.14 2x9r n LEU 16 CO 0.01 -0.87 -0.24 -0.78 -0.00 0.00 0.00 177.39 175.52 2x9r h ASP 17 N 0.00 0.01 0.26 1.96 3.58 -0.24 -3.28 116.42 118.70 2x9r h ASP 17 Ca 0.00 -0.67 0.00 0.00 0.42 0.00 0.00 57.03 56.78 2x9r h ASP 17 Cb 0.05 -0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.10 2x9r h ASP 17 CO 0.00 1.34 0.00 0.00 -2.88 0.00 0.00 179.24 177.70 2x9r h ALA 18 N -0.33 1.00 -0.00 -0.78 0.00 -1.43 0.32 119.26 118.03 2x9r h ALA 18 Ca -0.24 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.67 2x9r h ALA 18 Cb 1.22 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.01 2x9r h ALA 18 CO -0.14 0.00 -0.16 0.43 0.00 0.00 0.00 179.25 179.38 2x9r n SER 19 N -2.63 0.38 -0.10 0.00 7.64 -0.30 -2.69 113.62 115.92 2x9r n SER 19 Ca -0.01 -0.30 -0.15 0.00 1.01 0.00 0.00 58.87 59.42 2x9r n SER 19 Cb 0.11 -0.10 -0.05 0.00 -1.01 0.00 0.00 64.21 63.16 2x9r n SER 19 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2x9r n ALA 20 N -1.16 0.91 0.30 -0.43 0.00 0.11 -4.03 120.51 116.21 2x9r n ALA 20 Ca 0.11 -0.83 0.16 0.00 0.00 0.00 0.00 53.44 52.88 2x9r n ALA 20 Cb 0.30 0.02 0.94 0.00 0.00 0.00 0.00 19.45 20.71 2x9r n ALA 20 CO 0.00 0.00 0.00 0.37 0.00 0.00 0.00 177.50 177.87 2x9r h GLN 21 N -1.00 0.00 0.36 0.00 4.15 -1.59 -0.16 115.11 116.86 2x9r h GLN 21 Ca -0.23 0.00 -0.02 0.00 0.77 0.00 0.00 58.65 59.18 2x9r h GLN 21 Cb 1.14 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.83 2x9r h GLN 21 CO -0.14 0.02 -0.17 -0.22 -1.93 0.00 0.00 178.83 176.39 2x9r h LYS 22 N 0.00 -0.46 0.00 1.69 3.11 -1.71 -1.65 116.57 117.54 2x9r h LYS 22 Ca -0.00 0.03 0.00 0.00 -2.81 0.00 0.00 60.65 57.87 2x9r h LYS 22 Cb 0.06 0.10 0.00 0.00 -1.00 0.00 0.00 32.23 31.39 2x9r h LYS 22 CO 0.00 -0.19 0.00 0.82 -2.81 0.00 0.00 179.45 177.28 2x9r h ILE 23 N -0.70 0.00 0.11 2.00 2.04 -1.51 0.46 117.51 119.91 2x9r h ILE 23 Ca -0.05 -0.39 -0.28 0.00 1.00 0.00 0.00 64.86 65.14 2x9r h ILE 23 Cb 0.49 1.26 0.03 0.00 -0.74 0.00 0.00 36.82 37.85 2x9r h ILE 23 CO 0.08 0.00 -1.16 0.58 0.00 0.00 0.00 178.15 177.65 2x9r h VAL 24 N 0.00 1.31 0.00 1.67 2.07 -0.85 -3.34 116.25 117.11 2x9r h VAL 24 Ca 0.00 -2.42 -0.27 0.00 0.82 0.00 0.00 66.70 64.83 2x9r h VAL 24 Cb 0.49 2.70 -0.05 0.00 -1.52 0.00 0.00 31.29 32.92 2x9r h VAL 24 CO 0.00 0.73 -1.59 -0.33 0.02 0.00 0.00 177.57 176.40 2x9r h GLU 25 N 0.21 0.00 -1.13 1.57 5.08 -1.09 -3.15 114.58 116.07 2x9r h GLU 25 Ca -0.17 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.19 2x9r h GLU 25 Cb 1.84 0.00 0.00 0.00 0.50 0.00 0.00 28.75 31.09 2x9r h GLU 25 CO 0.22 0.54 0.00 0.00 -1.00 0.00 0.00 179.01 178.77 2x9r n ALA 26 N -2.51 2.23 0.00 3.43 0.00 0.16 -2.83 120.51 120.98 2x9r n ALA 26 Ca -0.14 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.30 2x9r n ALA 26 Cb 1.02 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 19.47 2x9r n ALA 26 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2x9r n ALA 27 N 0.50 0.08 0.08 0.00 0.00 -1.26 -4.49 120.51 115.43 2x9r n ALA 27 Ca 0.00 0.00 0.01 0.00 0.00 0.00 0.00 53.44 53.45 2x9r n ALA 27 Cb 0.33 0.00 0.04 0.00 0.00 0.00 0.00 19.45 19.83 2x9r n ALA 27 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 2x9r n ARG 28 N -0.20 0.03 -0.02 0.00 1.74 -1.13 0.15 116.66 117.23 2x9r n ARG 28 Ca 0.00 0.23 0.01 0.00 -0.77 0.00 0.00 57.85 57.31 2x9r n ARG 28 Cb 0.00 -1.50 -0.06 0.00 -1.02 0.00 0.00 32.46 29.88 2x9r n ARG 28 CO 0.00 0.00 0.00 2.89 -1.52 0.00 0.00 177.63 179.00 2x9r n ARG 29 N -1.24 1.37 -0.03 5.56 1.85 -1.26 -4.66 116.66 118.25 2x9r n ARG 29 Ca 0.01 -0.04 -0.17 0.00 -1.00 0.00 0.00 57.85 56.65 2x9r n ARG 29 Cb 0.01 -1.20 -0.14 0.00 -1.05 0.00 0.00 32.46 30.09 2x9r n ARG 29 CO 0.00 0.00 0.00 0.43 -0.01 0.00 0.00 177.63 178.05 2x9r n SER 30 N -2.01 1.62 -4.50 2.89 7.64 0.72 -5.00 113.62 114.98 2x9r n SER 30 Ca -0.06 0.20 -0.31 0.00 1.01 0.00 0.00 58.87 59.70 2x9r n SER 30 Cb 0.45 -0.45 -0.07 0.00 -1.01 0.00 0.00 64.21 63.14 2x9r n SER 30 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2x9r n GLY 31 N 1.90 3.48 0.00 0.23 0.00 0.40 -4.41 105.19 106.79 2x9r n GLY 31 Ca -0.30 -2.31 0.00 0.00 0.00 0.00 0.00 46.02 43.41 2x9r n GLY 31 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2x9r n ALA 32 N -1.30 0.00 -1.67 4.61 0.00 -1.26 -4.52 120.51 116.38 2x9r n ALA 32 Ca -0.20 0.00 -0.35 0.00 0.00 0.00 0.00 53.44 52.89 2x9r n ALA 32 Cb 0.64 0.00 0.04 0.00 0.00 0.00 0.00 19.45 20.13 2x9r n ALA 32 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.50 176.85 2x9r s GLN 33 N 0.00 2.85 -0.10 0.00 -0.21 -1.26 -4.65 119.66 116.29 2x9r s GLN 33 Ca 0.00 1.76 -0.00 0.00 0.02 0.00 0.00 55.36 57.14 2x9r s GLN 33 Cb 0.00 -1.92 0.02 0.00 1.00 0.00 0.00 33.01 32.11 2x9r s GLN 33 CO 0.00 -1.28 -0.07 0.08 -2.12 0.00 0.00 175.29 171.90 2x9r s VAL 34 N -1.73 0.95 -0.19 1.09 1.01 -1.26 -2.86 120.40 117.41 2x9r s VAL 34 Ca 0.76 -0.26 -0.37 0.00 0.00 0.00 0.00 61.98 62.11 2x9r s VAL 34 Cb -0.29 -0.97 -0.13 0.00 0.00 0.00 0.00 36.38 34.99 2x9r s VAL 34 CO 0.35 0.35 1.85 -1.54 0.00 0.00 0.00 175.10 176.11 2x9r n SER 35 N 4.81 2.95 -4.00 3.32 3.41 0.01 -4.88 113.62 119.24 2x9r n SER 35 Ca -0.13 0.98 -0.37 0.00 -0.26 0.00 0.00 58.87 59.09 2x9r n SER 35 Cb 0.50 -1.27 0.04 0.00 -0.26 0.00 0.00 64.21 63.22 2x9r n SER 35 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2x9r n GLY 36 N 4.46 -4.22 3.56 5.00 0.00 -1.26 -3.92 105.19 108.81 2x9r n GLY 36 Ca 0.25 -0.62 -0.38 0.00 0.00 0.00 0.00 46.02 45.28 2x9r n GLY 36 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 2x9r s PRO 37 N -2.01 2.41 -0.31 1.61 0.02 -1.26 -4.74 135.00 130.73 2x9r s PRO 37 Ca 0.39 1.36 -0.20 0.00 0.02 0.00 0.00 61.00 62.57 2x9r s PRO 37 Cb -0.10 -4.50 -0.01 0.00 0.02 0.00 0.00 34.50 29.91 2x9r s PRO 37 CO 0.78 -2.93 0.59 0.96 -0.33 0.00 0.00 177.00 176.08 2x9r s ILE 38 N 10.77 4.97 -0.42 2.83 -4.36 0.99 -4.91 121.20 131.06 2x9r s ILE 38 Ca 0.91 0.74 -0.25 0.00 -0.26 0.00 0.00 60.65 61.80 2x9r s ILE 38 Cb -0.19 -3.97 0.02 0.00 1.25 0.00 0.00 42.46 39.57 2x9r s ILE 38 CO 0.27 -0.14 0.89 -2.16 0.24 0.00 0.00 174.94 174.04 2x9r s PRO 39 N 2.54 3.63 0.59 0.37 0.04 -1.26 0.11 135.00 141.03 2x9r s PRO 39 Ca 0.23 0.27 -0.16 0.00 0.04 0.00 0.00 61.00 61.38 2x9r s PRO 39 Cb -0.15 -3.88 -0.03 0.00 0.04 0.00 0.00 34.50 30.48 2x9r s PRO 39 CO 0.12 -1.09 1.06 -0.51 0.04 0.00 0.00 177.00 176.63 2x9r s LEU 40 N 3.55 3.51 0.09 -3.56 1.43 0.69 -4.93 118.68 119.45 2x9r s LEU 40 Ca 0.36 1.85 -0.33 0.00 -1.03 0.00 0.00 54.13 54.99 2x9r s LEU 40 Cb -0.11 -4.54 -0.12 0.00 0.03 0.00 0.00 46.19 41.45 2x9r s LEU 40 CO 0.23 -1.20 1.77 -0.81 0.23 0.00 0.00 176.35 176.57 2x9r n PRO 41 N -2.01 2.50 -0.96 1.29 -0.04 -1.26 -3.81 135.00 130.71 2x9r n PRO 41 Ca 0.09 0.91 -0.33 0.00 -0.04 0.00 0.00 63.50 64.13 2x9r n PRO 41 Cb 0.53 -2.76 0.14 0.00 -0.04 0.00 0.00 33.50 31.37 2x9r n PRO 41 CO 0.00 0.00 0.00 0.99 -0.04 0.00 0.00 175.50 176.45 2x9r s THR 42 N 2.45 2.02 -0.18 0.52 2.01 -1.26 -4.50 115.64 116.71 2x9r s THR 42 Ca 0.83 0.01 -0.03 0.00 0.31 0.00 0.00 61.69 62.80 2x9r s THR 42 Cb -0.58 -2.28 -0.02 0.00 0.01 0.00 0.00 72.50 69.63 2x9r s THR 42 CO 0.40 -0.01 -0.05 -0.13 -0.69 0.00 0.00 174.62 174.15 2x9r s ARG 43 N -4.30 3.54 0.01 4.92 1.81 0.20 -4.90 118.95 120.23 2x9r s ARG 43 Ca 0.71 -0.58 -0.01 0.00 -1.72 0.00 0.00 55.73 54.13 2x9r s ARG 43 Cb -0.27 -2.92 -0.04 0.00 -0.45 0.00 0.00 34.95 31.27 2x9r s ARG 43 CO 0.53 0.08 0.16 0.08 -0.68 0.00 0.00 175.30 175.47 2x9r s VAL 44 N 0.78 5.22 -0.43 3.52 1.01 -1.26 0.66 120.40 129.89 2x9r s VAL 44 Ca -0.02 -0.30 0.07 0.00 0.00 0.00 0.00 61.98 61.73 2x9r s VAL 44 Cb -0.15 -3.46 0.23 0.00 0.00 0.00 0.00 36.38 33.01 2x9r s VAL 44 CO 0.02 0.27 0.63 -1.14 0.00 0.00 0.00 175.10 174.88 2x9r n ARG 45 N 0.81 0.66 -1.80 2.72 0.63 -1.06 -4.94 116.66 113.67 2x9r n ARG 45 Ca -0.10 -2.68 -0.40 0.00 -0.92 0.00 0.00 57.85 53.76 2x9r n ARG 45 Cb 0.52 -1.36 0.02 0.00 0.45 0.00 0.00 32.46 32.09 2x9r n ARG 45 CO 0.00 0.00 0.00 1.03 -2.51 0.00 0.00 177.63 176.15 2x9r s ARG 46 N -0.32 3.62 -0.26 -0.14 3.00 -1.26 -1.66 118.95 121.93 2x9r s ARG 46 Ca 0.33 2.39 0.00 0.00 0.00 0.00 0.00 55.73 58.46 2x9r s ARG 46 Cb 0.16 -2.61 0.08 0.00 0.00 0.00 0.00 34.95 32.58 2x9r s ARG 46 CO -0.16 -0.86 0.01 -0.06 0.00 0.00 0.00 175.30 174.24 2x9r s PHE 47 N -1.22 2.17 -0.05 -0.53 0.40 0.12 -4.91 117.98 113.96 2x9r s PHE 47 Ca 0.62 -1.76 -0.12 0.00 -0.60 0.00 0.00 56.93 55.07 2x9r s PHE 47 Cb -0.43 -1.70 -0.05 0.00 0.51 0.00 0.00 43.02 41.35 2x9r s PHE 47 CO 0.55 -0.80 0.31 0.99 0.70 0.00 0.00 175.22 176.97 2x9r s THR 48 N 1.47 5.21 0.18 0.64 2.01 -1.26 -1.74 115.64 122.14 2x9r s THR 48 Ca 0.01 0.61 -0.15 0.00 0.31 0.00 0.00 61.69 62.46 2x9r s THR 48 Cb -0.18 -3.60 0.02 0.00 0.01 0.00 0.00 72.50 68.75 2x9r s THR 48 CO -0.12 0.58 0.45 0.54 -0.69 0.00 0.00 174.62 175.38 2x9r s VAL 49 N -0.94 0.04 -0.20 3.82 0.11 -1.00 -5.01 120.40 117.22 2x9r s VAL 49 Ca 0.20 -0.88 -0.15 0.00 -2.93 0.00 0.00 61.98 58.23 2x9r s VAL 49 Cb -0.15 -1.57 -0.04 0.00 -1.53 0.00 0.00 36.38 33.09 2x9r s VAL 49 CO 0.10 -0.19 0.34 0.27 -3.33 0.00 0.00 175.10 172.29 2x9r s ILE 50 N -3.88 5.24 0.23 7.04 -0.00 -1.26 -1.53 121.20 127.03 2x9r s ILE 50 Ca 0.10 0.60 -0.12 0.00 -0.00 0.00 0.00 60.65 61.23 2x9r s ILE 50 Cb 0.00 -3.68 0.28 0.00 -0.00 0.00 0.00 42.46 39.07 2x9r s ILE 50 CO -0.04 0.29 1.62 0.03 -0.00 0.00 0.00 174.94 176.84 2x9r h ARG 51 N 7.25 0.01 -6.89 0.37 3.08 -1.82 -3.41 114.38 112.96 2x9r h ARG 51 Ca -0.37 -0.00 -0.52 0.00 0.07 0.00 0.00 59.98 59.16 2x9r h ARG 51 Cb 1.16 -0.00 0.06 0.00 0.08 0.00 0.00 29.97 31.27 2x9r h ARG 51 CO 0.72 0.01 0.57 0.20 -1.07 0.00 0.00 179.97 180.40 2x9r s GLY 52 N -3.66 2.97 0.07 0.04 0.00 -1.26 -4.95 107.32 100.54 2x9r s GLY 52 Ca -0.14 1.12 0.27 0.00 0.00 0.00 0.00 44.72 45.97 2x9r s GLY 52 CO 0.75 1.72 1.76 -1.55 0.00 0.00 0.00 173.10 175.78 2x9r n PRO 53 N 0.60 0.11 0.00 2.90 -0.04 -1.26 -4.66 135.00 132.64 2x9r n PRO 53 Ca 0.01 0.07 0.00 0.00 -0.04 0.00 0.00 63.50 63.55 2x9r n PRO 53 Cb 0.44 -1.61 0.00 0.00 -0.04 0.00 0.00 33.50 32.29 2x9r n PRO 53 CO 0.00 0.00 0.00 0.34 -0.04 0.00 0.00 175.50 175.80 2x9r n PHE 54 N -1.79 0.00 -3.23 0.54 7.35 -1.26 -5.09 117.46 113.98 2x9r n PHE 54 Ca 0.06 0.00 -0.03 0.00 -0.76 0.00 0.00 57.45 56.72 2x9r n PHE 54 Cb 0.38 0.00 -0.03 0.00 0.35 0.00 0.00 39.48 40.17 2x9r n PHE 54 CO 0.00 0.00 0.00 0.15 -0.76 0.00 0.00 176.76 176.15 2x9r s LYS 55 N -0.71 0.51 -0.33 -4.13 1.02 -1.26 -4.96 119.74 109.87 2x9r s LYS 55 Ca 0.00 0.26 0.14 0.00 0.02 0.00 0.00 55.97 56.39 2x9r s LYS 55 Cb 0.00 -0.05 0.42 0.00 -0.52 0.00 0.00 37.83 37.68 2x9r s LYS 55 CO 0.00 -1.06 1.47 0.72 -0.92 0.00 0.00 175.35 175.57 2x9r n HIS 56 N 5.30 -1.66 0.00 3.18 8.25 -1.26 -5.02 115.22 124.01 2x9r n HIS 56 Ca 0.03 -1.80 0.00 0.00 -0.26 0.00 0.00 57.72 55.69 2x9r n HIS 56 Cb 0.52 1.33 0.00 0.00 1.12 0.00 0.00 29.99 32.95 2x9r n HIS 56 CO 0.00 0.00 0.00 1.17 0.64 0.00 0.00 176.34 178.15 2x9r n LYS 57 N -1.35 0.00 0.00 -0.41 3.00 -1.26 -4.35 118.16 113.79 2x9r n LYS 57 Ca -0.13 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.18 2x9r n LYS 57 Cb 0.87 -0.65 0.00 0.00 0.00 0.00 0.00 35.03 35.25 2x9r n LYS 57 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.40 177.15 2x9r n ASP 58 N -0.30 0.84 -2.09 3.14 8.00 -1.26 -4.82 116.55 120.06 2x9r n ASP 58 Ca 0.00 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.50 2x9r n ASP 58 Cb 0.12 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.22 2x9r n ASP 58 CO 0.00 0.00 0.00 -0.24 -0.39 0.00 0.00 177.20 176.57 2x9r n SER 59 N 0.00 0.00 -1.22 -2.24 2.88 -1.26 -4.74 113.62 107.04 2x9r n SER 59 Ca 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.54 2x9r n SER 59 Cb 0.00 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.46 2x9r n SER 59 CO 0.00 0.00 0.00 -2.11 -1.23 0.00 0.00 175.04 171.70 2x9r n ARG 60 N -0.51 3.27 -3.68 -1.46 1.85 -1.26 -4.55 116.66 110.32 2x9r n ARG 60 Ca 0.00 0.00 -0.13 0.00 -1.00 0.00 0.00 57.85 56.72 2x9r n ARG 60 Cb 0.00 0.00 -0.09 0.00 -1.05 0.00 0.00 32.46 31.32 2x9r n ARG 60 CO 0.00 0.00 0.00 -2.00 -0.01 0.00 0.00 177.63 175.62 2x9r s GLU 61 N 2.23 0.64 -0.00 2.89 2.12 -0.58 -4.64 118.70 121.36 2x9r s GLU 61 Ca 0.00 0.82 -0.03 0.00 0.36 0.00 0.00 54.97 56.12 2x9r s GLU 61 Cb 0.00 0.28 -0.00 0.00 0.26 0.00 0.00 34.13 34.67 2x9r s GLU 61 CO 0.00 -0.09 0.06 -3.38 -0.54 0.00 0.00 175.26 171.31 2x9r s HIS 62 N 0.48 0.08 0.00 5.30 -3.43 -1.26 -2.37 115.29 114.09 2x9r s HIS 62 Ca -0.01 -0.17 0.00 0.00 -0.80 0.00 0.00 55.06 54.08 2x9r s HIS 62 Cb -0.04 -0.08 0.00 0.00 -1.43 0.00 0.00 32.58 31.03 2x9r s HIS 62 CO -0.02 -0.18 0.00 1.19 -2.00 0.00 0.00 174.74 173.73 2x9r n PHE 63 N 1.98 -0.04 -3.56 0.38 3.72 -0.71 -4.94 117.46 114.29 2x9r n PHE 63 Ca -0.20 0.00 -0.15 0.00 -0.05 0.00 0.00 57.45 57.05 2x9r n PHE 63 Cb 0.57 0.00 -0.05 0.00 -0.94 0.00 0.00 39.48 39.05 2x9r n PHE 63 CO 0.00 0.00 0.00 -1.83 -0.05 0.00 0.00 176.76 174.88 2x9r s GLU 64 N -0.53 1.03 -0.40 -1.08 -1.05 -1.26 0.12 118.70 115.54 2x9r s GLU 64 Ca 0.00 -0.12 -0.04 0.00 -0.15 0.00 0.00 54.97 54.66 2x9r s GLU 64 Cb 0.00 0.48 0.10 0.00 -0.44 0.00 0.00 34.13 34.27 2x9r s GLU 64 CO 0.00 -0.36 0.19 -1.17 0.95 0.00 0.00 175.26 174.87 2x9r s LEU 65 N -1.78 5.11 0.19 1.83 2.96 -0.66 -4.91 118.68 121.42 2x9r s LEU 65 Ca -0.07 -1.89 -0.28 0.00 -0.22 0.00 0.00 54.13 51.67 2x9r s LEU 65 Cb -0.01 -1.84 -0.08 0.00 0.50 0.00 0.00 46.19 44.76 2x9r s LEU 65 CO 0.01 -0.52 0.87 -0.13 -1.32 0.00 0.00 176.35 175.26 2x9r s ARG 66 N 1.19 4.71 -0.46 1.98 0.52 -1.26 -2.58 118.95 123.05 2x9r s ARG 66 Ca 0.06 1.33 0.03 0.00 -0.52 0.00 0.00 55.73 56.63 2x9r s ARG 66 Cb -0.23 -3.29 0.14 0.00 0.52 0.00 0.00 34.95 32.10 2x9r s ARG 66 CO -0.03 0.50 0.28 0.99 0.02 0.00 0.00 175.30 177.06 2x9r s THR 67 N -1.00 1.43 0.26 0.02 2.01 0.21 -4.53 115.64 114.04 2x9r s THR 67 Ca 0.39 -2.74 -0.30 0.00 0.31 0.00 0.00 61.69 59.36 2x9r s THR 67 Cb -0.24 -1.99 -0.09 0.00 0.01 0.00 0.00 72.50 70.18 2x9r s THR 67 CO 0.29 -0.94 1.02 -1.00 -0.69 0.00 0.00 174.62 173.30 2x9r s HIS 68 N 0.14 3.78 -0.15 4.92 0.09 -0.94 0.60 115.29 123.73 2x9r s HIS 68 Ca 0.20 1.81 0.01 0.00 -0.00 0.00 0.00 55.06 57.07 2x9r s HIS 68 Cb -0.19 -3.14 0.02 0.00 -0.00 0.00 0.00 32.58 29.27 2x9r s HIS 68 CO -0.04 -0.06 -0.16 -0.80 -0.00 0.00 0.00 174.74 173.69 2x9r s ASN 69 N -1.01 2.77 0.01 1.40 0.01 -1.25 -2.82 114.94 114.05 2x9r s ASN 69 Ca 0.43 -0.52 0.08 0.00 -0.71 0.00 0.00 52.86 52.14 2x9r s ASN 69 Cb -0.29 -1.24 -0.02 0.00 0.41 0.00 0.00 41.25 40.10 2x9r s ASN 69 CO 0.37 -0.03 -0.26 -0.13 -1.51 0.00 0.00 177.10 175.54 2x9r s ARG 70 N 1.34 1.99 0.02 -0.60 0.52 -0.86 0.25 118.95 121.62 2x9r s ARG 70 Ca 0.03 -1.00 0.04 0.00 -0.52 0.00 0.00 55.73 54.28 2x9r s ARG 70 Cb -0.13 -2.03 -0.02 0.00 0.52 0.00 0.00 34.95 33.29 2x9r s ARG 70 CO -0.09 0.54 -0.13 -1.17 0.02 0.00 0.00 175.30 174.46 2x9r s LEU 71 N -0.90 2.12 -0.11 2.53 2.96 0.30 -0.48 118.68 125.10 2x9r s LEU 71 Ca 0.11 -0.37 -0.07 0.00 -0.22 0.00 0.00 54.13 53.57 2x9r s LEU 71 Cb -0.10 -0.61 0.04 0.00 0.50 0.00 0.00 46.19 46.01 2x9r s LEU 71 CO 0.00 0.08 0.27 -0.69 -1.32 0.00 0.00 176.35 174.69 2x9r s VAL 72 N -0.65 -0.02 0.07 1.68 1.01 -1.15 -0.01 120.40 121.33 2x9r s VAL 72 Ca 0.03 0.08 0.05 0.00 0.00 0.00 0.00 61.98 62.13 2x9r s VAL 72 Cb -0.07 -0.40 -0.03 0.00 0.00 0.00 0.00 36.38 35.88 2x9r s VAL 72 CO 0.01 0.03 -0.13 -1.81 0.00 0.00 0.00 175.10 173.20 2x9r s ASP 73 N 0.81 1.51 0.06 3.32 1.01 -1.25 -3.01 116.67 119.12 2x9r s ASP 73 Ca -0.05 -0.62 0.05 0.00 0.71 0.00 0.00 52.55 52.64 2x9r s ASP 73 Cb -0.07 -0.03 -0.04 0.00 1.01 0.00 0.00 42.92 43.80 2x9r s ASP 73 CO -0.05 -0.11 -0.04 0.27 0.21 0.00 0.00 175.17 175.45 2x9r s ILE 74 N -1.36 3.80 -0.13 0.77 -4.36 -1.02 -0.81 121.20 118.09 2x9r s ILE 74 Ca -0.03 -0.96 -0.08 0.00 -0.26 0.00 0.00 60.65 59.32 2x9r s ILE 74 Cb -0.10 -2.75 -0.03 0.00 1.25 0.00 0.00 42.46 40.83 2x9r s ILE 74 CO 0.02 0.21 -0.16 0.16 0.24 0.00 0.00 174.94 175.41 2x9r h ILE 75 N 3.23 0.00 -3.22 8.37 3.07 -1.86 1.32 117.51 128.43 2x9r h ILE 75 Ca -0.48 -0.95 -0.70 0.00 1.55 0.00 0.00 64.86 64.28 2x9r h ILE 75 Cb 1.17 0.00 -0.19 0.00 -0.27 0.00 0.00 36.82 37.53 2x9r h ILE 75 CO 0.56 0.00 -0.02 0.20 -1.05 0.00 0.00 178.15 177.84 2x9r s ASN 76 N -5.60 6.20 -0.32 2.16 -0.87 -1.26 -2.04 114.94 113.21 2x9r s ASN 76 Ca -0.13 -1.07 -0.12 0.00 -1.57 0.00 0.00 52.86 49.98 2x9r s ASN 76 Cb 0.02 -2.27 -0.12 0.00 -0.02 0.00 0.00 41.25 38.86 2x9r s ASN 76 CO 0.19 -0.87 1.52 -0.81 -2.57 0.00 0.00 177.10 174.56 2x9r n PRO 77 N 5.99 0.69 -2.06 -0.60 -0.04 -1.26 -4.00 135.00 133.72 2x9r n PRO 77 Ca -0.08 -1.02 -0.42 0.00 -0.04 0.00 0.00 63.50 61.94 2x9r n PRO 77 Cb 0.45 -2.35 -0.03 0.00 -0.04 0.00 0.00 33.50 31.53 2x9r n PRO 77 CO 0.00 0.00 0.00 1.21 -0.04 0.00 0.00 175.50 176.67 2x9r s ASN 78 N 5.10 6.72 0.04 3.54 3.84 -1.26 -4.89 114.94 128.03 2x9r s ASN 78 Ca 0.33 2.53 0.17 0.00 0.21 0.00 0.00 52.86 56.10 2x9r s ASN 78 Cb 0.08 -2.61 0.70 0.00 -0.55 0.00 0.00 41.25 38.88 2x9r s ASN 78 CO 0.09 -0.69 1.52 0.54 -2.79 0.00 0.00 177.10 175.78 2x9r n ARG 79 N 3.11 0.03 0.00 0.43 5.12 -1.26 -0.97 116.66 123.13 2x9r n ARG 79 Ca 0.09 0.27 0.14 0.00 -1.93 0.00 0.00 57.85 56.42 2x9r n ARG 79 Cb 0.41 -1.56 0.62 0.00 -1.16 0.00 0.00 32.46 30.77 2x9r n ARG 79 CO 0.00 0.00 0.00 1.17 -1.93 0.00 0.00 177.63 176.87 2x9r n LYS 80 N -1.63 0.84 -0.11 5.56 4.81 -1.26 -2.18 118.16 124.20 2x9r n LYS 80 Ca 0.03 -0.31 -0.15 0.00 -0.87 0.00 0.00 58.31 57.02 2x9r n LYS 80 Cb 0.19 -1.49 -0.12 0.00 0.02 0.00 0.00 35.03 33.63 2x9r n LYS 80 CO 0.00 0.00 0.00 2.41 1.17 0.00 0.00 177.40 180.98 2x9r n THR 81 N -0.81 1.34 1.58 3.15 -1.04 -0.14 -3.93 114.28 114.43 2x9r n THR 81 Ca 0.16 -0.58 0.00 0.00 -2.04 0.00 0.00 64.05 61.59 2x9r n THR 81 Cb 0.27 -1.16 0.00 0.00 -1.82 0.00 0.00 70.33 67.63 2x9r n THR 81 CO 0.00 0.00 0.00 -0.38 -0.64 0.00 0.00 175.07 174.05 2x9r n ILE 82 N -3.08 0.00 -0.02 12.58 2.08 -0.86 -2.85 119.36 127.20 2x9r n ILE 82 Ca -0.39 0.00 -0.02 0.00 0.56 0.00 0.00 62.75 62.90 2x9r n ILE 82 Cb 0.98 -0.13 -0.01 0.00 -0.75 0.00 0.00 39.64 39.74 2x9r n ILE 82 CO 0.00 0.00 0.00 1.21 0.56 0.00 0.00 176.55 178.32 2x9r n GLU 83 N -0.41 0.12 0.00 0.38 2.13 -0.93 -4.29 120.64 117.64 2x9r n GLU 83 Ca 0.00 0.14 0.00 0.00 0.66 0.00 0.00 57.16 57.96 2x9r n GLU 83 Cb 0.03 -0.82 0.00 0.00 0.27 0.00 0.00 31.44 30.93 2x9r n GLU 83 CO 0.00 0.00 0.00 1.04 -0.41 0.00 0.00 177.13 177.76 2x9r n GLN 84 N -2.94 0.00 -0.32 5.31 6.02 -1.20 -3.97 117.38 120.29 2x9r n GLN 84 Ca -0.03 0.00 0.17 0.00 -0.01 0.00 0.00 57.00 57.13 2x9r n GLN 84 Cb 0.11 -0.71 0.34 0.00 1.02 0.00 0.00 30.24 31.00 2x9r n GLN 84 CO 0.00 0.00 0.00 -0.07 -1.01 0.00 0.00 177.06 175.98 2x9r h LEU 85 N 0.00 -0.18 -1.50 1.08 3.38 -1.75 1.75 115.31 118.09 2x9r h LEU 85 Ca 0.00 0.25 0.20 0.00 0.09 0.00 0.00 57.88 58.41 2x9r h LEU 85 Cb 0.00 0.38 -0.03 0.00 0.09 0.00 0.00 40.66 41.10 2x9r h LEU 85 CO 0.00 -0.30 0.82 -0.03 0.09 0.00 0.00 178.44 179.01 2x9r h MET 86 N 0.07 0.00 0.00 1.13 4.05 -1.71 -3.03 114.93 115.45 2x9r h MET 86 Ca 0.63 0.00 0.00 0.00 -0.28 0.00 0.00 59.70 60.05 2x9r h MET 86 Cb 1.37 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 32.17 2x9r h MET 86 CO -0.81 0.00 0.00 0.25 0.23 0.00 0.00 176.91 176.58 2x9r n THR 87 N -3.42 0.00 0.72 -0.77 -2.24 0.49 -4.84 114.28 104.22 2x9r n THR 87 Ca 0.14 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.92 2x9r n THR 87 Cb 1.05 1.14 0.00 0.00 -2.10 0.00 0.00 70.33 70.41 2x9r n THR 87 CO 0.00 0.00 0.00 -0.11 -0.57 0.00 0.00 175.07 174.39 2x9r n LEU 88 N 0.00 2.77 -4.64 3.22 7.94 0.57 -4.86 117.00 122.00 2x9r n LEU 88 Ca 0.00 -1.36 -0.42 0.00 -1.11 0.00 0.00 56.01 53.12 2x9r n LEU 88 Cb 0.22 -0.48 -0.03 0.00 0.53 0.00 0.00 43.42 43.65 2x9r n LEU 88 CO 0.00 0.47 1.70 -1.81 -1.11 0.00 0.00 177.39 176.64 2x9r s ASP 89 N 1.10 6.06 -0.37 1.96 1.01 -1.26 -4.88 116.67 120.30 2x9r s ASP 89 Ca 0.00 2.36 0.10 0.00 0.71 0.00 0.00 52.55 55.72 2x9r s ASP 89 Cb 0.00 -2.52 0.44 0.00 1.01 0.00 0.00 42.92 41.85 2x9r s ASP 89 CO 0.00 -1.41 1.09 -0.11 0.21 0.00 0.00 175.17 174.95 2x9r n LEU 90 N 9.15 3.73 -4.72 1.23 7.94 -1.26 -5.07 117.00 128.00 2x9r n LEU 90 Ca 0.24 -4.60 -0.36 0.00 -1.11 0.00 0.00 56.01 50.18 2x9r n LEU 90 Cb 0.43 -0.15 -0.08 0.00 0.53 0.00 0.00 43.42 44.14 2x9r n LEU 90 CO 0.67 1.96 -0.12 -2.16 -1.11 0.00 0.00 177.39 176.63 2x9r s PRO 91 N -3.48 4.20 -0.14 1.96 0.04 -1.26 -4.97 135.00 131.35 2x9r s PRO 91 Ca 0.42 -0.12 -0.03 0.00 0.04 0.00 0.00 61.00 61.31 2x9r s PRO 91 Cb 0.41 -3.44 -0.08 0.00 0.04 0.00 0.00 34.50 31.43 2x9r s PRO 91 CO -0.08 0.24 -0.15 -2.37 0.04 0.00 0.00 177.00 174.68 2x9r n THR 92 N 3.65 0.80 -2.27 1.26 5.66 -1.26 -4.77 114.28 117.35 2x9r n THR 92 Ca -0.14 -0.26 -0.01 0.00 -3.05 0.00 0.00 64.05 60.58 2x9r n THR 92 Cb 0.52 -1.31 0.07 0.00 -1.55 0.00 0.00 70.33 68.06 2x9r n THR 92 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 2x9r n GLY 93 N 2.49 3.15 2.88 1.09 0.00 -1.26 -5.04 105.19 108.50 2x9r n GLY 93 Ca -0.27 -1.33 -0.18 0.00 0.00 0.00 0.00 46.02 44.24 2x9r n GLY 93 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2x9r s VAL 94 N -2.50 0.42 0.24 1.61 1.01 -1.26 -4.31 120.40 115.61 2x9r s VAL 94 Ca 0.36 -0.08 0.06 0.00 0.00 0.00 0.00 61.98 62.32 2x9r s VAL 94 Cb 0.37 -0.45 -0.03 0.00 0.00 0.00 0.00 36.38 36.27 2x9r s VAL 94 CO -0.08 0.19 0.28 -0.70 0.00 0.00 0.00 175.10 174.79 2x9r s GLU 95 N 0.77 3.20 -0.01 2.72 2.56 -0.71 -4.85 118.70 122.38 2x9r s GLU 95 Ca -0.09 -0.89 -0.10 0.00 0.00 0.00 0.00 54.97 53.89 2x9r s GLU 95 Cb -0.12 -2.74 0.01 0.00 2.00 0.00 0.00 34.13 33.27 2x9r s GLU 95 CO -0.00 0.42 0.20 0.96 -0.56 0.00 0.00 175.26 176.28 2x9r s ILE 96 N -2.04 0.07 0.17 -3.70 -0.00 -1.26 -2.04 121.20 112.40 2x9r s ILE 96 Ca 0.33 -0.58 0.10 0.00 -0.00 0.00 0.00 60.65 60.51 2x9r s ILE 96 Cb -0.09 -0.49 -0.04 0.00 -0.00 0.00 0.00 42.46 41.84 2x9r s ILE 96 CO 0.27 -0.32 -0.23 -1.61 -0.00 0.00 0.00 174.94 173.05 2x9r s GLU 97 N -1.28 1.40 -0.11 0.37 0.41 -1.13 -4.94 118.70 113.43 2x9r s GLU 97 Ca -0.14 -1.43 -0.05 0.00 -0.41 0.00 0.00 54.97 52.95 2x9r s GLU 97 Cb -0.06 -1.69 0.05 0.00 -1.78 0.00 0.00 34.13 30.65 2x9r s GLU 97 CO 0.02 0.37 0.23 0.42 -0.49 0.00 0.00 175.26 175.82 2x9r s ILE 98 N -1.58 -0.19 0.31 -1.63 1.09 -1.26 -0.55 121.20 117.38 2x9r s ILE 98 Ca 0.17 0.22 0.04 0.00 -1.10 0.00 0.00 60.65 59.98 2x9r s ILE 98 Cb -0.08 -0.38 -0.03 0.00 -1.06 0.00 0.00 42.46 40.91 2x9r s ILE 98 CO 0.08 0.09 0.19 -0.54 -0.10 0.00 0.00 174.94 174.66 2x9r s LYS 99 N 1.76 1.62 -0.41 2.79 -0.14 -0.20 -4.99 119.74 120.18 2x9r s LYS 99 Ca -0.04 -1.93 0.01 0.00 -1.36 0.00 0.00 55.97 52.65 2x9r s LYS 99 Cb -0.11 0.02 0.24 0.00 -1.68 0.00 0.00 37.83 36.31 2x9r s LYS 99 CO -0.08 -0.50 1.04 2.41 -0.76 0.00 0.00 175.35 177.46 2x9r n THR 100 N -0.58 0.00 0.00 2.17 -1.04 -1.26 -1.33 114.28 112.23 2x9r n THR 100 Ca 0.02 -0.90 0.00 0.00 -2.04 0.00 0.00 64.05 61.14 2x9r n THR 100 Cb 0.64 1.13 0.00 0.00 -1.82 0.00 0.00 70.33 70.28 2x9r n THR 100 CO 0.00 0.00 0.00 0.55 -0.64 0.00 0.00 175.07 174.98