#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i8i n LEU 2 N 0.00 1.16 -1.64 -0.89 7.99 -1.26 -5.08 117.00 117.29 3i8i n LEU 2 Ca 0.00 0.00 -0.21 0.00 -0.01 0.00 0.00 56.01 55.79 3i8i n LEU 2 Cb 0.00 0.00 -0.03 0.00 -0.11 0.00 0.00 43.42 43.28 3i8i n LEU 2 CO 0.00 0.14 0.20 1.15 -1.51 0.00 0.00 177.39 177.37 3i8i n MET 3 N -2.13 0.00 -2.47 3.23 0.00 -1.26 -4.77 117.12 109.72 3i8i n MET 3 Ca 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 57.70 57.27 3i8i n MET 3 Cb 0.24 -0.54 -0.02 0.00 0.00 0.00 0.00 33.22 32.90 3i8i n MET 3 CO 0.00 0.00 0.00 -2.14 0.00 0.00 0.00 175.97 173.83 3i8i s PRO 4 N -0.02 3.68 0.67 3.17 0.02 -1.26 -4.99 135.00 136.27 3i8i s PRO 4 Ca 0.33 0.82 -0.17 0.00 0.02 0.00 0.00 61.00 62.00 3i8i s PRO 4 Cb -0.46 -3.95 -0.03 0.00 0.02 0.00 0.00 34.50 30.08 3i8i s PRO 4 CO 0.21 -1.43 0.85 2.89 -0.33 0.00 0.00 177.00 179.19 3i8i n ARG 5 N 7.87 0.61 -1.38 5.54 1.85 -1.26 -4.45 116.66 125.44 3i8i n ARG 5 Ca 0.14 0.25 0.00 0.00 -1.00 0.00 0.00 57.85 57.25 3i8i n ARG 5 Cb 0.48 -2.09 0.00 0.00 -1.05 0.00 0.00 32.46 29.80 3i8i n ARG 5 CO 0.00 0.00 0.00 -2.13 -0.01 0.00 0.00 177.63 175.49 3i8i n ARG 6 N -1.21 -3.85 -3.65 2.89 3.00 -1.26 -5.07 116.66 107.51 3i8i n ARG 6 Ca 0.13 2.91 0.03 0.00 -0.00 0.00 0.00 57.85 60.92 3i8i n ARG 6 Cb 0.49 -3.40 -0.06 0.00 0.00 0.00 0.00 32.46 29.49 3i8i n ARG 6 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 177.63 179.04 3i8i s MET 7 N -4.44 0.00 0.21 -0.14 1.75 -1.26 -5.06 119.30 110.36 3i8i s MET 7 Ca 0.00 0.01 -0.07 0.00 -1.25 0.00 0.00 55.69 54.38 3i8i s MET 7 Cb 0.00 0.00 0.16 0.00 2.84 0.00 0.00 34.83 37.83 3i8i s MET 7 CO 0.00 -0.00 1.71 -0.22 -0.65 0.00 0.00 175.02 175.86 3i8i h LYS 8 N 4.95 1.06 -3.47 4.11 3.64 -1.98 -3.42 116.57 121.46 3i8i h LYS 8 Ca -0.26 -0.28 -0.30 0.00 -1.27 0.00 0.00 60.65 58.55 3i8i h LYS 8 Cb 1.15 -0.13 -0.34 0.00 -0.41 0.00 0.00 32.23 32.50 3i8i h LYS 8 CO 0.24 0.97 -0.71 0.71 -2.27 0.00 0.00 179.45 178.38 3i8i s TYR 9 N -5.19 0.01 0.33 1.91 1.51 -1.26 -5.12 117.35 109.54 3i8i s TYR 9 Ca -0.11 0.19 -0.11 0.00 -1.01 0.00 0.00 57.07 56.02 3i8i s TYR 9 Cb 0.15 -0.24 -0.07 0.00 -0.11 0.00 0.00 41.96 41.68 3i8i s TYR 9 CO 0.84 -0.11 0.69 -0.98 -1.11 0.00 0.00 175.55 174.89 3i8i s ARG 10 N 1.18 3.85 -0.05 -0.62 1.70 -1.26 -4.76 118.95 118.99 3i8i s ARG 10 Ca -0.08 0.46 -0.04 0.00 -0.47 0.00 0.00 55.73 55.60 3i8i s ARG 10 Cb -0.13 -2.48 0.02 0.00 -0.57 0.00 0.00 34.95 31.79 3i8i s ARG 10 CO -0.03 0.13 0.08 1.63 -1.08 0.00 0.00 175.30 176.02 3i8i n LYS 11 N -0.69 -3.69 -4.24 3.89 5.02 -1.26 -5.07 118.16 112.12 3i8i n LYS 11 Ca 0.02 2.84 -0.19 0.00 -2.02 0.00 0.00 58.31 58.97 3i8i n LYS 11 Cb 0.53 -3.81 -0.12 0.00 -0.02 0.00 0.00 35.03 31.61 3i8i n LYS 11 CO 0.00 0.00 0.00 1.14 -0.52 0.00 0.00 177.40 178.02 3i8i s GLN 12 N -0.89 0.84 0.76 1.97 -2.07 -1.26 -5.06 119.66 113.95 3i8i s GLN 12 Ca -0.09 -0.85 -0.16 0.00 -1.82 0.00 0.00 55.36 52.44 3i8i s GLN 12 Cb 0.01 -0.84 -0.07 0.00 -1.09 0.00 0.00 33.01 31.02 3i8i s GLN 12 CO 0.25 0.19 0.16 1.04 -1.32 0.00 0.00 175.29 175.61 3i8i n GLN 13 N 1.57 0.13 0.25 9.60 6.02 -1.26 -4.86 117.38 128.83 3i8i n GLN 13 Ca -0.20 0.07 0.17 0.00 -0.01 0.00 0.00 57.00 57.03 3i8i n GLN 13 Cb 0.54 -1.53 0.77 0.00 1.02 0.00 0.00 30.24 31.04 3i8i n GLN 13 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 3i8i h ARG 14 N -0.54 0.00 0.00 -1.09 3.08 -2.00 -3.48 114.38 110.34 3i8i h ARG 14 Ca -0.44 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.61 3i8i h ARG 14 Cb 1.35 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.40 3i8i h ARG 14 CO 0.38 0.00 0.00 0.41 -1.07 0.00 0.00 179.97 179.69 3i8i n GLY 15 N -0.35 0.91 3.38 0.04 0.00 -1.26 -4.87 105.19 103.05 3i8i n GLY 15 Ca -0.00 -0.74 -0.15 0.00 0.00 0.00 0.00 46.02 45.13 3i8i n GLY 15 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 3i8i s ARG 16 N 0.00 0.77 -0.22 1.61 3.52 -1.26 -5.05 118.95 118.32 3i8i s ARG 16 Ca 0.00 0.23 0.00 0.00 -0.13 0.00 0.00 55.73 55.83 3i8i s ARG 16 Cb 0.00 0.36 0.20 0.00 -1.56 0.00 0.00 34.95 33.95 3i8i s ARG 16 CO 0.00 -0.20 1.76 1.28 -0.81 0.00 0.00 175.30 177.33 3i8i n LEU 17 N 1.62 5.54 -4.19 -0.88 4.77 -1.26 -4.97 117.00 117.63 3i8i n LEU 17 Ca -0.18 -2.80 -0.30 0.00 -0.03 0.00 0.00 56.01 52.70 3i8i n LEU 17 Cb 0.56 -0.90 0.16 0.00 -2.33 0.00 0.00 43.42 40.91 3i8i n LEU 17 CO 0.19 1.00 -0.56 0.29 -1.33 0.00 0.00 177.39 176.98 3i8i n LYS 18 N 0.32 -1.70 0.00 3.23 5.02 -1.26 -4.64 118.16 119.13 3i8i n LYS 18 Ca 0.23 -0.49 0.00 0.00 -2.02 0.00 0.00 58.31 56.03 3i8i n LYS 18 Cb 0.71 -1.58 0.00 0.00 -0.02 0.00 0.00 35.03 34.13 3i8i n LYS 18 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3i8i n GLY 19 N 2.27 0.00 3.74 0.72 0.00 -1.26 -4.80 105.19 105.86 3i8i n GLY 19 Ca 0.02 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.63 3i8i n GLY 19 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3i8i s ALA 20 N 0.00 3.42 0.00 4.61 0.00 -1.26 -4.94 121.76 123.58 3i8i s ALA 20 Ca 0.00 0.91 0.00 0.00 0.00 0.00 0.00 51.96 52.87 3i8i s ALA 20 Cb 0.00 -3.39 0.00 0.00 0.00 0.00 0.00 23.12 19.73 3i8i s ALA 20 CO 0.00 -0.31 0.00 0.25 0.00 0.00 0.00 175.76 175.70 3i8i n THR 21 N 2.28 0.00 0.00 0.00 -2.24 -1.23 -4.84 114.28 108.25 3i8i n THR 21 Ca 0.03 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.81 3i8i n THR 21 Cb 0.45 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.68 3i8i n THR 21 CO 0.00 0.00 0.00 0.29 -0.57 0.00 0.00 175.07 174.79 3i8i n LYS 22 N 0.00 0.00 0.00 -0.78 5.02 -1.26 -4.58 118.16 116.56 3i8i n LYS 22 Ca 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.29 3i8i n LYS 22 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.01 3i8i n LYS 22 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3i8i n GLY 23 N 0.00 -0.41 0.27 0.72 0.00 -1.26 -4.61 105.19 99.89 3i8i n GLY 23 Ca 0.00 -2.20 -0.07 0.00 0.00 0.00 0.00 46.02 43.75 3i8i n GLY 23 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3i8i n GLY 24 N 0.00 -2.34 4.66 -0.02 0.00 -1.26 -4.62 105.19 101.62 3i8i n GLY 24 Ca 0.00 0.89 0.00 0.00 0.00 0.00 0.00 46.02 46.91 3i8i n GLY 24 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 3i8i n ASP 25 N -4.52 0.00 0.00 1.61 2.03 -1.24 -4.35 116.55 110.08 3i8i n ASP 25 Ca 0.01 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.32 3i8i n ASP 25 Cb 0.17 -0.09 0.00 0.00 -0.72 0.00 0.00 41.12 40.47 3i8i n ASP 25 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 3i8i n TYR 26 N -0.38 0.00 -0.38 -0.67 -0.00 -1.26 -4.74 117.16 109.73 3i8i n TYR 26 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.90 57.90 3i8i n TYR 26 Cb 0.00 0.03 0.00 0.00 -0.00 0.00 0.00 39.34 39.37 3i8i n TYR 26 CO 0.00 0.00 0.00 0.28 -0.00 0.00 0.00 176.86 177.14 3i8i n VAL 27 N 0.00 -2.19 -1.35 -3.48 0.31 -1.26 -4.75 118.33 105.61 3i8i n VAL 27 Ca 0.00 0.40 0.00 0.00 -0.01 0.00 0.00 64.34 64.73 3i8i n VAL 27 Cb 0.39 -1.65 0.00 0.00 -0.91 0.00 0.00 33.84 31.66 3i8i n VAL 27 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3i8i n ALA 28 N -0.19 0.44 -1.02 3.52 0.00 -1.26 -4.98 120.51 117.02 3i8i n ALA 28 Ca 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 53.44 53.30 3i8i n ALA 28 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 3i8i n ALA 28 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 3i8i n PHE 29 N 0.00 0.00 -0.39 0.00 3.01 -1.26 -5.13 117.46 113.69 3i8i n PHE 29 Ca 0.00 0.00 -0.13 0.00 1.01 0.00 0.00 57.45 58.33 3i8i n PHE 29 Cb 0.36 0.00 0.12 0.00 -0.01 0.00 0.00 39.48 39.95 3i8i n PHE 29 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3i8i n GLY 30 N 1.86 -3.25 0.01 1.37 0.00 -1.26 -4.97 105.19 98.95 3i8i n GLY 30 Ca 0.00 -1.35 0.09 0.00 0.00 0.00 0.00 46.02 44.75 3i8i n GLY 30 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 3i8i n ASP 31 N -4.01 0.92 -3.61 1.61 8.00 0.73 -4.85 116.55 115.33 3i8i n ASP 31 Ca 0.06 -0.22 -0.28 0.00 0.71 0.00 0.00 54.79 55.06 3i8i n ASP 31 Cb 0.25 1.61 -0.16 0.00 -0.02 0.00 0.00 41.12 42.80 3i8i n ASP 31 CO 0.00 0.00 0.00 -0.31 -0.39 0.00 0.00 177.20 176.50 3i8i s TYR 32 N -3.08 0.49 0.47 1.24 2.02 -0.55 -3.51 117.35 114.42 3i8i s TYR 32 Ca -0.03 -0.73 0.03 0.00 -0.37 0.00 0.00 57.07 55.96 3i8i s TYR 32 Cb 0.12 -0.91 0.01 0.00 -0.40 0.00 0.00 41.96 40.78 3i8i s TYR 32 CO 0.73 -0.68 0.66 0.20 -1.57 0.00 0.00 175.55 174.89 3i8i s GLY 33 N 2.04 1.75 -0.33 0.71 0.00 -0.88 -1.63 107.32 108.98 3i8i s GLY 33 Ca 0.05 -1.34 0.04 0.00 0.00 0.00 0.00 44.72 43.47 3i8i s GLY 33 CO -0.21 -1.14 0.03 -2.27 0.00 0.00 0.00 173.10 169.52 3i8i s LEU 34 N -4.54 4.49 0.40 0.66 2.96 -1.13 -0.28 118.68 121.24 3i8i s LEU 34 Ca 0.53 -2.05 -0.02 0.00 -0.22 0.00 0.00 54.13 52.37 3i8i s LEU 34 Cb -0.10 -1.58 -0.03 0.00 0.50 0.00 0.00 46.19 44.97 3i8i s LEU 34 CO 0.36 -0.36 0.64 0.54 -1.32 0.00 0.00 176.35 176.21 3i8i s VAL 35 N 0.96 5.02 0.18 1.68 0.11 0.16 -1.21 120.40 127.31 3i8i s VAL 35 Ca 0.09 -0.18 -0.01 0.00 -2.93 0.00 0.00 61.98 58.95 3i8i s VAL 35 Cb -0.19 -3.86 -0.04 0.00 -1.53 0.00 0.00 36.38 30.76 3i8i s VAL 35 CO -0.08 -0.67 0.37 0.00 -3.33 0.00 0.00 175.10 171.39 3i8i s ALA 36 N -2.48 3.84 0.00 1.54 0.00 -0.88 -1.44 121.76 122.35 3i8i s ALA 36 Ca 0.43 -0.79 0.00 0.00 0.00 0.00 0.00 51.96 51.60 3i8i s ALA 36 Cb -0.10 -2.00 0.00 0.00 0.00 0.00 0.00 23.12 21.02 3i8i s ALA 36 CO 0.39 0.52 0.34 1.28 0.00 0.00 0.00 175.76 178.29 3i8i n LEU 37 N -0.43 0.69 -3.87 0.00 4.77 -0.78 -0.97 117.00 116.40 3i8i n LEU 37 Ca -0.04 -0.69 -0.12 0.00 -0.03 0.00 0.00 56.01 55.13 3i8i n LEU 37 Cb 0.53 0.00 -0.13 0.00 -2.33 0.00 0.00 43.42 41.49 3i8i n LEU 37 CO 0.49 0.17 -0.28 -1.61 -1.33 0.00 0.00 177.39 174.83 3i8i s GLU 38 N -0.01 0.15 0.49 3.23 2.02 -1.26 -4.73 118.70 118.59 3i8i s GLU 38 Ca 0.00 -0.05 -0.20 0.00 0.02 0.00 0.00 54.97 54.74 3i8i s GLU 38 Cb 0.00 0.07 -0.08 0.00 0.10 0.00 0.00 34.13 34.21 3i8i s GLU 38 CO 0.00 -0.03 1.04 -1.25 0.02 0.00 0.00 175.26 175.04 3i8i s PRO 39 N -0.31 3.77 -0.03 0.39 0.04 -1.25 -4.39 135.00 133.22 3i8i s PRO 39 Ca -0.04 1.35 -0.31 0.00 0.04 0.00 0.00 61.00 62.04 3i8i s PRO 39 Cb -0.02 -2.09 0.12 0.00 0.04 0.00 0.00 34.50 32.55 3i8i s PRO 39 CO 0.00 -0.45 1.29 0.00 0.04 0.00 0.00 177.00 177.88 3i8i s ALA 40 N -2.01 -2.24 -0.30 8.56 0.00 -0.12 -5.00 121.76 120.65 3i8i s ALA 40 Ca 0.67 0.77 -0.10 0.00 0.00 0.00 0.00 51.96 53.30 3i8i s ALA 40 Cb -0.16 0.32 -0.02 0.00 0.00 0.00 0.00 23.12 23.25 3i8i s ALA 40 CO 0.21 -1.02 0.16 -1.58 0.00 0.00 0.00 175.76 173.52 3i8i s TRP 41 N -2.40 3.18 -0.22 0.00 0.51 -1.26 -0.62 118.94 118.12 3i8i s TRP 41 Ca 0.14 -0.33 -0.17 0.00 -2.12 0.00 0.00 56.10 53.62 3i8i s TRP 41 Cb 0.05 -2.35 -0.03 0.00 -0.81 0.00 0.00 33.47 30.32 3i8i s TRP 41 CO -0.04 -0.35 0.48 0.42 -0.51 0.00 0.00 176.95 176.95 3i8i s ILE 42 N 1.66 5.12 0.46 2.03 1.09 -0.18 -4.82 121.20 126.57 3i8i s ILE 42 Ca 0.06 0.86 -0.22 0.00 -1.10 0.00 0.00 60.65 60.24 3i8i s ILE 42 Cb -0.16 -3.80 -0.08 0.00 -1.06 0.00 0.00 42.46 37.35 3i8i s ILE 42 CO 0.07 0.17 1.10 0.42 -0.10 0.00 0.00 174.94 176.61 3i8i s THR 43 N 1.72 3.41 0.24 2.92 -4.23 -1.26 -0.53 115.64 117.91 3i8i s THR 43 Ca 0.22 0.99 -0.05 0.00 -1.18 0.00 0.00 61.69 61.68 3i8i s THR 43 Cb -0.15 -3.47 0.20 0.00 1.34 0.00 0.00 72.50 70.42 3i8i s THR 43 CO 0.09 -0.08 1.76 0.00 -0.54 0.00 0.00 174.62 175.86 3i8i h ALA 44 N 1.91 1.08 0.00 3.99 0.00 -1.74 0.28 119.26 124.78 3i8i h ALA 44 Ca -0.49 0.08 0.00 0.00 0.00 0.00 0.00 54.91 54.49 3i8i h ALA 44 Cb 1.24 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.02 3i8i h ALA 44 CO 0.60 -0.09 0.00 0.00 0.00 0.00 0.00 179.25 179.75 3i8i n GLN 45 N -4.90 0.26 -0.09 0.00 0.00 -1.26 -1.16 117.38 110.23 3i8i n GLN 45 Ca 0.13 0.00 -0.13 0.00 0.00 0.00 0.00 57.00 57.01 3i8i n GLN 45 Cb 0.35 -1.43 -0.08 0.00 0.00 0.00 0.00 30.24 29.08 3i8i n GLN 45 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.06 178.10 3i8i n GLN 46 N -0.93 0.44 0.15 2.61 6.02 0.91 -3.05 117.38 123.54 3i8i n GLN 46 Ca 0.05 0.11 0.05 0.00 -0.01 0.00 0.00 57.00 57.20 3i8i n GLN 46 Cb 0.02 -1.35 0.52 0.00 1.02 0.00 0.00 30.24 30.45 3i8i n GLN 46 CO 0.00 0.00 0.00 0.82 -1.01 0.00 0.00 177.06 176.87 3i8i h ILE 47 N -0.03 1.08 0.33 5.09 2.04 -0.58 0.47 117.51 125.91 3i8i h ILE 47 Ca -0.40 -0.26 -0.02 0.00 1.00 0.00 0.00 64.86 65.19 3i8i h ILE 47 Cb 1.61 0.92 0.00 0.00 -0.74 0.00 0.00 36.82 38.61 3i8i h ILE 47 CO -0.07 0.09 -0.16 -0.08 0.00 0.00 0.00 178.15 177.93 3i8i h GLU 48 N 0.21 -0.43 -0.93 2.37 4.57 -1.32 0.11 114.58 119.16 3i8i h GLU 48 Ca 0.05 0.03 0.27 0.00 -1.18 0.00 0.00 59.36 58.54 3i8i h GLU 48 Cb 0.08 0.10 -0.16 0.00 -0.16 0.00 0.00 28.75 28.61 3i8i h GLU 48 CO -0.00 -0.28 0.23 0.00 -1.18 0.00 0.00 179.01 177.77 3i8i h ALA 49 N -1.12 1.39 0.40 2.92 0.00 -1.41 0.20 119.26 121.64 3i8i h ALA 49 Ca -0.05 0.26 -0.02 0.00 0.00 0.00 0.00 54.91 55.11 3i8i h ALA 49 Cb 0.34 0.39 0.00 0.00 0.00 0.00 0.00 17.79 18.53 3i8i h ALA 49 CO 0.07 -0.57 -0.19 0.00 0.00 0.00 0.00 179.25 178.56 3i8i h ALA 50 N 1.87 -0.84 -0.91 0.00 0.00 -0.95 -2.56 119.26 115.88 3i8i h ALA 50 Ca 0.61 -0.12 0.16 0.00 0.00 0.00 0.00 54.91 55.56 3i8i h ALA 50 Cb 1.32 0.21 -0.16 0.00 0.00 0.00 0.00 17.79 19.16 3i8i h ALA 50 CO -0.75 -0.80 -0.33 -0.09 0.00 0.00 0.00 179.25 177.29 3i8i h ARG 51 N -0.72 -0.03 0.17 0.00 2.43 0.74 -1.71 114.38 115.27 3i8i h ARG 51 Ca -0.06 0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 59.11 3i8i h ARG 51 Cb 0.42 0.01 -0.00 0.00 -0.42 0.00 0.00 29.97 29.97 3i8i h ARG 51 CO 0.09 -0.02 -0.12 0.28 -1.51 0.00 0.00 179.97 178.69 3i8i h VAL 52 N -0.03 0.00 -1.41 0.20 2.07 -0.75 -1.36 116.25 114.98 3i8i h VAL 52 Ca 0.36 0.00 0.43 0.00 0.82 0.00 0.00 66.70 68.31 3i8i h VAL 52 Cb 0.62 0.00 -0.08 0.00 -1.52 0.00 0.00 31.29 30.31 3i8i h VAL 52 CO -0.93 0.00 0.99 0.00 0.02 0.00 0.00 177.57 177.65 3i8i n ALA 53 N -2.29 1.36 -0.77 1.67 0.00 -0.82 0.59 120.51 120.25 3i8i n ALA 53 Ca -0.03 0.56 0.00 0.00 0.00 0.00 0.00 53.44 53.97 3i8i n ALA 53 Cb 0.12 -0.87 0.00 0.00 0.00 0.00 0.00 19.45 18.70 3i8i n ALA 53 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 177.50 177.38 3i8i n MET 54 N -3.72 0.00 -0.43 0.00 0.00 -0.71 -0.98 117.12 111.28 3i8i n MET 54 Ca 0.34 0.12 0.36 0.00 0.00 0.00 0.00 57.70 58.52 3i8i n MET 54 Cb 1.47 -0.84 0.64 0.00 0.00 0.00 0.00 33.22 34.49 3i8i n MET 54 CO 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 175.97 175.73 3i8i h VAL 55 N 0.00 0.10 -0.02 1.12 3.04 0.43 0.50 116.25 121.42 3i8i h VAL 55 Ca 0.00 -0.03 -0.02 0.00 -1.01 0.00 0.00 66.70 65.65 3i8i h VAL 55 Cb 0.00 0.02 0.00 0.00 -2.01 0.00 0.00 31.29 29.30 3i8i h VAL 55 CO 0.00 0.01 -0.05 -0.09 -1.01 0.00 0.00 177.57 176.44 3i8i h ARG 56 N 0.08 0.08 -0.64 4.17 9.65 0.07 -3.16 114.38 124.62 3i8i h ARG 56 Ca 0.83 -0.05 0.12 0.00 -1.10 0.00 0.00 59.98 59.78 3i8i h ARG 56 Cb 2.55 0.01 -0.12 0.00 -1.39 0.00 0.00 29.97 31.01 3i8i h ARG 56 CO -0.46 0.62 -0.30 1.25 2.80 0.00 0.00 179.97 183.88 3i8i h HIS 57 N -0.46 -0.79 -3.43 2.20 2.76 0.18 -3.10 115.15 112.52 3i8i h HIS 57 Ca 0.00 0.07 -0.72 0.00 -2.20 0.00 0.00 60.37 57.52 3i8i h HIS 57 Cb 0.62 0.44 -0.31 0.00 1.55 0.00 0.00 27.41 29.71 3i8i h HIS 57 CO 0.12 -0.36 -0.34 -0.59 -1.30 0.00 0.00 177.93 175.45 3i8i s PHE 58 N -6.06 3.48 -0.81 5.26 -0.12 -1.00 -5.01 117.98 113.72 3i8i s PHE 58 Ca -0.14 -2.12 -0.21 0.00 -0.05 0.00 0.00 56.93 54.40 3i8i s PHE 58 Cb 0.17 -3.45 -0.20 0.00 -0.63 0.00 0.00 43.02 38.92 3i8i s PHE 58 CO 0.71 -0.96 2.09 0.54 -0.05 0.00 0.00 175.22 177.55 3i8i n ARG 59 N 4.47 0.00 -3.73 1.99 3.00 -1.17 0.19 116.66 121.41 3i8i n ARG 59 Ca -0.01 0.00 -0.22 0.00 -0.01 0.00 0.00 57.85 57.61 3i8i n ARG 59 Cb 0.41 -1.13 0.03 0.00 0.00 0.00 0.00 32.46 31.77 3i8i n ARG 59 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.63 178.17 3i8i n ARG 60 N 6.38 -4.71 -0.39 5.56 5.12 -1.20 -4.96 116.66 122.46 3i8i n ARG 60 Ca 0.54 0.60 -0.26 0.00 -1.93 0.00 0.00 57.85 56.79 3i8i n ARG 60 Cb 0.04 -5.10 0.24 0.00 -1.16 0.00 0.00 32.46 26.49 3i8i n ARG 60 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 3i8i n GLY 61 N -1.62 -3.61 0.00 -0.13 0.00 0.50 -4.98 105.19 95.36 3i8i n GLY 61 Ca -0.30 -1.34 0.00 0.00 0.00 0.00 0.00 46.02 44.38 3i8i n GLY 61 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3i8i n GLY 62 N -4.69 -0.25 3.20 -0.02 0.00 -1.16 -4.91 105.19 97.35 3i8i n GLY 62 Ca 0.12 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 46.03 3i8i n GLY 62 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3i8i s LYS 63 N 0.00 0.67 0.04 1.61 2.20 -0.28 -4.98 119.74 119.01 3i8i s LYS 63 Ca 0.00 -0.44 0.03 0.00 -0.36 0.00 0.00 55.97 55.20 3i8i s LYS 63 Cb 0.00 0.29 -0.02 0.00 -1.51 0.00 0.00 37.83 36.59 3i8i s LYS 63 CO 0.00 -0.19 -0.09 0.42 -0.36 0.00 0.00 175.35 175.13 3i8i s ILE 64 N -2.00 0.67 -0.01 5.43 1.01 -1.26 -2.43 121.20 122.62 3i8i s ILE 64 Ca -0.09 -1.03 0.00 0.00 0.00 0.00 0.00 60.65 59.53 3i8i s ILE 64 Cb -0.03 -0.70 -0.00 0.00 0.01 0.00 0.00 42.46 41.73 3i8i s ILE 64 CO -0.00 -0.28 -0.01 0.49 0.00 0.00 0.00 174.94 175.14 3i8i n PHE 65 N 1.60 0.00 0.00 3.97 3.72 -0.48 -5.00 117.46 121.27 3i8i n PHE 65 Ca -0.21 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.19 3i8i n PHE 65 Cb 0.55 -0.03 0.00 0.00 -0.94 0.00 0.00 39.48 39.06 3i8i n PHE 65 CO 0.00 0.00 0.00 0.44 -0.05 0.00 0.00 176.76 177.15 3i8i n ILE 66 N -2.53 0.00 -0.38 4.37 -5.35 0.50 -4.81 119.36 111.16 3i8i n ILE 66 Ca -0.01 0.00 0.00 0.00 -0.27 0.00 0.00 62.75 62.47 3i8i n ILE 66 Cb 0.51 0.00 0.00 0.00 -1.74 0.00 0.00 39.64 38.41 3i8i n ILE 66 CO 0.00 0.00 0.00 0.54 -1.76 0.00 0.00 176.55 175.33 3i8i n ARG 67 N 0.00 0.00 -4.45 6.28 1.74 -1.26 0.16 116.66 119.13 3i8i n ARG 67 Ca 0.00 0.00 -0.25 0.00 -0.77 0.00 0.00 57.85 56.83 3i8i n ARG 67 Cb 0.00 -3.71 -0.11 0.00 -1.02 0.00 0.00 32.46 27.63 3i8i n ARG 67 CO 0.00 0.00 0.00 0.96 -1.52 0.00 0.00 177.63 177.07 3i8i s ILE 68 N -0.78 2.45 -0.24 0.55 -4.36 -1.26 -4.77 121.20 112.80 3i8i s ILE 68 Ca 0.00 -2.24 -0.09 0.00 -0.26 0.00 0.00 60.65 58.07 3i8i s ILE 68 Cb 0.00 -2.24 0.10 0.00 1.25 0.00 0.00 42.46 41.57 3i8i s ILE 68 CO 0.00 -0.28 0.51 0.12 0.24 0.00 0.00 174.94 175.53 3i8i s PHE 69 N -2.15 -0.99 -0.44 1.37 5.36 -1.26 -5.02 117.98 114.85 3i8i s PHE 69 Ca 0.26 1.82 -0.28 0.00 -0.96 0.00 0.00 56.93 57.77 3i8i s PHE 69 Cb -0.06 0.49 0.00 0.00 -0.34 0.00 0.00 43.02 43.11 3i8i s PHE 69 CO 0.13 -0.54 1.52 -1.25 -1.46 0.00 0.00 175.22 173.62 3i8i s PRO 70 N 2.58 3.39 0.00 10.12 0.04 -1.26 -4.49 135.00 145.38 3i8i s PRO 70 Ca -0.04 0.90 0.00 0.00 0.04 0.00 0.00 61.00 61.90 3i8i s PRO 70 Cb -0.11 -4.11 0.00 0.00 0.04 0.00 0.00 34.50 30.32 3i8i s PRO 70 CO -0.15 -1.80 0.28 -0.40 0.04 0.00 0.00 177.00 174.97 3i8i n ASP 71 N 9.58 0.56 -4.54 6.66 3.85 -0.94 -4.42 116.55 127.30 3i8i n ASP 71 Ca 0.17 -0.83 -0.42 0.00 -0.71 0.00 0.00 54.79 53.00 3i8i n ASP 71 Cb 0.48 0.22 -0.07 0.00 -1.35 0.00 0.00 41.12 40.40 3i8i n ASP 71 CO 0.00 0.00 0.00 -0.75 -1.01 0.00 0.00 177.20 175.44 3i8i s LYS 72 N -0.22 3.48 0.34 0.11 2.20 -0.78 -4.93 119.74 119.95 3i8i s LYS 72 Ca 0.00 -0.20 -0.29 0.00 -0.36 0.00 0.00 55.97 55.13 3i8i s LYS 72 Cb 0.00 -3.87 -0.11 0.00 -1.51 0.00 0.00 37.83 32.34 3i8i s LYS 72 CO 0.00 -0.84 1.53 -2.14 -0.36 0.00 0.00 175.35 173.54 3i8i s PRO 73 N 2.67 4.12 -0.21 4.03 0.02 -1.26 -1.14 135.00 143.23 3i8i s PRO 73 Ca 0.22 2.57 -0.00 0.00 0.02 0.00 0.00 61.00 63.80 3i8i s PRO 73 Cb -0.15 -2.99 0.02 0.00 0.02 0.00 0.00 34.50 31.40 3i8i s PRO 73 CO 0.16 -0.57 -0.14 -0.47 -0.33 0.00 0.00 177.00 175.66 3i8i s TYR 74 N -0.66 2.91 0.16 6.54 5.04 -1.11 -4.58 117.35 125.64 3i8i s TYR 74 Ca 0.57 -1.54 0.01 0.00 -2.44 0.00 0.00 57.07 53.67 3i8i s TYR 74 Cb -0.47 -1.98 -0.04 0.00 0.35 0.00 0.00 41.96 39.82 3i8i s TYR 74 CO 0.57 -0.75 0.31 0.95 -1.34 0.00 0.00 175.55 175.29 3i8i s THR 75 N 1.32 5.29 -0.18 4.34 -4.23 -1.24 -3.50 115.64 117.44 3i8i s THR 75 Ca 0.03 -0.57 -0.08 0.00 -1.18 0.00 0.00 61.69 59.89 3i8i s THR 75 Cb -0.14 -3.73 0.07 0.00 1.34 0.00 0.00 72.50 70.04 3i8i s THR 75 CO -0.09 -0.10 0.42 -0.75 -0.54 0.00 0.00 174.62 173.56 3i8i s LYS 76 N -3.21 0.37 1.09 3.99 2.47 -1.08 -4.83 119.74 118.53 3i8i s LYS 76 Ca 0.36 0.89 -0.12 0.00 -1.56 0.00 0.00 55.97 55.54 3i8i s LYS 76 Cb -0.11 0.12 0.24 0.00 -1.46 0.00 0.00 37.83 36.62 3i8i s LYS 76 CO 0.29 -0.20 1.06 0.15 0.16 0.00 0.00 175.35 176.81 3i8i s LYS 77 N 1.90 -0.30 -0.34 4.03 -0.14 -1.26 -2.04 119.74 121.59 3i8i s LYS 77 Ca -0.06 0.85 0.01 0.00 -1.36 0.00 0.00 55.97 55.41 3i8i s LYS 77 Cb -0.10 -1.63 0.38 0.00 -1.68 0.00 0.00 37.83 34.81 3i8i s LYS 77 CO -0.13 -3.31 1.74 -2.30 -0.76 0.00 0.00 175.35 170.59 3i8i n PRO 78 N -4.63 1.90 -2.76 -1.68 -0.02 -1.26 -4.86 135.00 121.69 3i8i n PRO 78 Ca 0.05 -1.99 -0.07 0.00 -2.02 0.00 0.00 63.50 59.46 3i8i n PRO 78 Cb 0.55 -1.78 0.03 0.00 -0.02 0.00 0.00 33.50 32.27 3i8i n PRO 78 CO 0.00 0.00 0.00 1.28 1.98 0.00 0.00 175.50 178.76 3i8i n LEU 79 N -0.39 -2.54 0.00 2.45 4.77 -1.26 -5.05 117.00 114.99 3i8i n LEU 79 Ca 0.39 -0.19 0.00 0.00 -0.03 0.00 0.00 56.01 56.18 3i8i n LEU 79 Cb 1.04 -1.37 0.00 0.00 -2.33 0.00 0.00 43.42 40.76 3i8i n LEU 79 CO 0.43 0.19 0.00 -0.62 -1.33 0.00 0.00 177.39 176.07 3i8i n GLU 80 N -2.03 0.00 0.00 3.23 -0.58 -1.26 -5.19 120.64 114.81 3i8i n GLU 80 Ca -0.03 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.71 3i8i n GLU 80 Cb 0.53 0.00 0.00 0.00 -0.57 0.00 0.00 31.44 31.40 3i8i n GLU 80 CO 0.00 0.00 0.00 0.28 -0.48 0.00 0.00 177.13 176.93 3i8i n VAL 81 N 0.00 0.00 -2.73 2.62 0.31 -1.26 -5.13 118.33 112.14 3i8i n VAL 81 Ca 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 64.34 64.26 3i8i n VAL 81 Cb 0.00 -0.00 0.06 0.00 -0.91 0.00 0.00 33.84 32.99 3i8i n VAL 81 CO 0.00 0.00 0.00 -2.11 -1.32 0.00 0.00 176.83 173.40 3i8i n ARG 82 N 0.00 0.67 -3.52 5.55 1.85 -1.26 -5.10 116.66 114.85 3i8i n ARG 82 Ca 0.00 -1.53 -0.27 0.00 -1.00 0.00 0.00 57.85 55.05 3i8i n ARG 82 Cb 0.00 -1.16 -0.09 0.00 -1.05 0.00 0.00 32.46 30.16 3i8i n ARG 82 CO 0.00 0.00 0.00 -1.33 -0.01 0.00 0.00 177.63 176.29 3i8i n MET 83 N 1.45 1.74 0.00 2.89 2.81 -1.26 -5.07 117.12 119.69 3i8i n MET 83 Ca 0.07 -4.20 0.00 0.00 -1.81 0.00 0.00 57.70 51.76 3i8i n MET 83 Cb 0.66 -2.02 0.00 0.00 -0.71 0.00 0.00 33.22 31.14 3i8i n MET 83 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 3i8i n GLY 84 N 1.51 2.47 3.62 3.03 0.00 -1.26 -5.00 105.19 109.56 3i8i n GLY 84 Ca 0.25 -1.86 -0.47 0.00 0.00 0.00 0.00 46.02 43.95 3i8i n GLY 84 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 3i8i n LYS 85 N 1.32 1.57 -1.62 1.61 0.00 -1.26 -4.81 118.16 114.97 3i8i n LYS 85 Ca 0.00 0.56 -0.46 0.00 0.00 0.00 0.00 58.31 58.41 3i8i n LYS 85 Cb 0.00 -2.12 -0.03 0.00 0.00 0.00 0.00 35.03 32.88 3i8i n LYS 85 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 3i8i n GLY 86 N 2.03 0.21 0.00 3.14 0.00 -1.26 -4.66 105.19 104.64 3i8i n GLY 86 Ca 0.13 0.44 0.07 0.00 0.00 0.00 0.00 46.02 46.66 3i8i n GLY 86 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 3i8i n LYS 87 N 1.39 0.28 0.00 1.61 2.85 -1.26 -3.55 118.16 119.49 3i8i n LYS 87 Ca 0.11 0.10 0.00 0.00 -1.05 0.00 0.00 58.31 57.48 3i8i n LYS 87 Cb 0.30 -1.50 0.00 0.00 -0.65 0.00 0.00 35.03 33.18 3i8i n LYS 87 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 177.40 177.76 3i8i n GLY 88 N -0.08 0.00 0.00 2.58 0.00 -0.87 -2.00 105.19 104.83 3i8i n GLY 88 Ca 0.08 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.10 3i8i n GLY 88 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 3i8i n ASN 89 N -0.71 0.00 0.47 1.61 2.85 -1.23 -1.43 115.26 116.82 3i8i n ASN 89 Ca 0.00 0.11 -0.19 0.00 -0.11 0.00 0.00 54.58 54.39 3i8i n ASN 89 Cb 0.29 -0.11 -0.09 0.00 1.24 0.00 0.00 39.78 41.11 3i8i n ASN 89 CO 0.00 0.00 0.00 1.62 -2.11 0.00 0.00 177.26 176.77 3i8i h VAL 90 N 0.00 0.05 0.00 3.44 3.04 -1.56 -3.34 116.25 117.88 3i8i h VAL 90 Ca 0.00 -0.08 0.00 0.00 -1.01 0.00 0.00 66.70 65.61 3i8i h VAL 90 Cb 0.26 0.06 0.00 0.00 -2.01 0.00 0.00 31.29 29.60 3i8i h VAL 90 CO 0.00 0.00 0.00 1.21 -1.01 0.00 0.00 177.57 177.77 3i8i n GLU 91 N -5.58 0.00 0.00 4.17 0.00 -0.51 -4.84 120.64 113.87 3i8i n GLU 91 Ca -0.15 0.00 0.00 0.00 0.00 0.00 0.00 57.16 57.01 3i8i n GLU 91 Cb 0.48 0.00 0.00 0.00 0.00 0.00 0.00 31.44 31.92 3i8i n GLU 91 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 3i8i n GLY 92 N -0.95 -0.23 3.28 8.31 0.00 -1.25 -5.02 105.19 109.34 3i8i n GLY 92 Ca 0.00 -0.04 -0.13 0.00 0.00 0.00 0.00 46.02 45.85 3i8i n GLY 92 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3i8i s TYR 93 N 0.00 -0.20 0.22 1.61 1.51 -1.26 -2.76 117.35 116.47 3i8i s TYR 93 Ca 0.00 0.17 0.06 0.00 -1.01 0.00 0.00 57.07 56.29 3i8i s TYR 93 Cb 0.00 0.15 -0.05 0.00 -0.11 0.00 0.00 41.96 41.95 3i8i s TYR 93 CO 0.00 -0.51 -0.09 0.14 -1.11 0.00 0.00 175.55 173.99 3i8i s VAL 94 N -2.21 1.47 -0.16 0.71 -7.23 -0.29 -1.84 120.40 110.85 3i8i s VAL 94 Ca -0.07 -2.13 0.01 0.00 -1.81 0.00 0.00 61.98 57.98 3i8i s VAL 94 Cb -0.02 -2.17 0.01 0.00 0.56 0.00 0.00 36.38 34.76 3i8i s VAL 94 CO -0.01 -0.50 -0.18 0.00 -0.31 0.00 0.00 175.10 174.10 3i8i s ALA 95 N -3.14 2.39 0.24 1.32 0.00 0.31 -1.86 121.76 121.02 3i8i s ALA 95 Ca 0.24 -1.11 -0.30 0.00 0.00 0.00 0.00 51.96 50.79 3i8i s ALA 95 Cb 0.02 -1.17 -0.09 0.00 0.00 0.00 0.00 23.12 21.88 3i8i s ALA 95 CO 0.07 -0.13 1.35 0.08 0.00 0.00 0.00 175.76 177.13 3i8i s VAL 96 N 0.97 2.95 -0.07 0.00 1.01 -1.26 -1.01 120.40 122.99 3i8i s VAL 96 Ca -0.03 0.81 -0.01 0.00 0.00 0.00 0.00 61.98 62.76 3i8i s VAL 96 Cb -0.15 -3.52 0.03 0.00 0.00 0.00 0.00 36.38 32.74 3i8i s VAL 96 CO -0.04 0.14 -0.02 -0.69 0.00 0.00 0.00 175.10 174.48 3i8i s VAL 97 N -0.13 0.53 -0.10 2.92 1.01 0.21 -4.93 120.40 119.91 3i8i s VAL 97 Ca 0.56 -0.00 0.03 0.00 0.00 0.00 0.00 61.98 62.57 3i8i s VAL 97 Cb -0.39 -0.63 0.01 0.00 0.00 0.00 0.00 36.38 35.37 3i8i s VAL 97 CO 0.42 0.27 -0.20 -0.54 0.00 0.00 0.00 175.10 175.05 3i8i s LYS 98 N 1.69 2.64 0.00 2.72 1.02 -1.26 -0.95 119.74 125.60 3i8i s LYS 98 Ca 0.01 -0.73 0.00 0.00 0.02 0.00 0.00 55.97 55.27 3i8i s LYS 98 Cb -0.13 -2.06 0.00 0.00 -0.52 0.00 0.00 37.83 35.12 3i8i s LYS 98 CO -0.05 0.09 0.00 -2.30 -0.92 0.00 0.00 175.35 172.18 3i8i n PRO 99 N 3.73 0.00 -0.62 -1.68 -0.02 -1.26 -3.17 135.00 131.98 3i8i n PRO 99 Ca -0.20 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.28 3i8i n PRO 99 Cb 0.52 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 34.00 3i8i n PRO 99 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3i8i n GLY 100 N 0.00 0.66 3.63 -1.23 0.00 -0.15 -3.54 105.19 104.57 3i8i n GLY 100 Ca 0.00 -0.24 -0.39 0.00 0.00 0.00 0.00 46.02 45.39 3i8i n GLY 100 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 3i8i s ARG 101 N -0.68 4.06 -0.57 1.61 6.06 -1.19 -3.59 118.95 124.65 3i8i s ARG 101 Ca 0.00 0.05 -0.28 0.00 -2.50 0.00 0.00 55.73 53.01 3i8i s ARG 101 Cb 0.00 -3.61 0.01 0.00 0.06 0.00 0.00 34.95 31.41 3i8i s ARG 101 CO 0.00 -0.19 1.44 0.08 -2.50 0.00 0.00 175.30 174.14 3i8i s VAL 102 N 1.78 3.75 0.15 7.11 1.01 -1.26 -2.07 120.40 130.87 3i8i s VAL 102 Ca 0.15 0.63 0.04 0.00 0.00 0.00 0.00 61.98 62.80 3i8i s VAL 102 Cb -0.15 -4.41 -0.04 0.00 0.00 0.00 0.00 36.38 31.77 3i8i s VAL 102 CO 0.09 -1.17 0.19 -0.04 0.00 0.00 0.00 175.10 174.17 3i8i s MET 103 N 5.61 3.12 1.18 2.72 1.00 -0.35 -4.55 119.30 128.03 3i8i s MET 103 Ca 0.53 -0.74 0.00 0.00 0.00 0.00 0.00 55.69 55.48 3i8i s MET 103 Cb -0.11 -2.79 0.00 0.00 0.00 0.00 0.00 34.83 31.93 3i8i s MET 103 CO 0.24 0.51 0.00 1.19 0.00 0.00 0.00 175.02 176.97 3i8i n PHE 104 N -0.31 0.00 -1.90 -0.03 0.99 0.41 -2.82 117.46 113.80 3i8i n PHE 104 Ca -0.08 0.00 0.00 0.00 -0.00 0.00 0.00 57.45 57.37 3i8i n PHE 104 Cb 0.54 0.00 0.00 0.00 -1.00 0.00 0.00 39.48 39.02 3i8i n PHE 104 CO 0.00 0.00 0.00 -1.91 -0.00 0.00 0.00 176.76 174.85 3i8i n GLU 105 N 0.00 -5.29 -4.37 -1.08 2.13 -1.26 0.19 120.64 110.96 3i8i n GLU 105 Ca 0.00 3.81 -0.21 0.00 0.66 0.00 0.00 57.16 61.42 3i8i n GLU 105 Cb 0.00 -4.18 -0.08 0.00 0.27 0.00 0.00 31.44 27.44 3i8i n GLU 105 CO 0.00 0.00 0.00 0.14 -0.41 0.00 0.00 177.13 176.86 3i8i s VAL 106 N -1.82 0.25 0.13 6.31 -7.23 -0.64 -1.38 120.40 116.01 3i8i s VAL 106 Ca 0.00 -2.00 -0.25 0.00 -1.81 0.00 0.00 61.98 57.92 3i8i s VAL 106 Cb 0.00 -2.44 0.08 0.00 0.56 0.00 0.00 36.38 34.58 3i8i s VAL 106 CO 0.00 0.00 1.06 0.00 -0.31 0.00 0.00 175.10 175.85 3i8i s ALA 107 N -3.42 -1.77 -0.61 1.32 0.00 -1.02 0.26 121.76 116.53 3i8i s ALA 107 Ca 0.34 0.01 -0.01 0.00 0.00 0.00 0.00 51.96 52.31 3i8i s ALA 107 Cb 0.03 0.66 -0.01 0.00 0.00 0.00 0.00 23.12 23.80 3i8i s ALA 107 CO 0.21 -1.06 0.51 0.41 0.00 0.00 0.00 175.76 175.83 3i8i n GLY 108 N -0.59 -0.03 3.78 0.00 0.00 -1.26 -1.13 105.19 105.96 3i8i n GLY 108 Ca -0.05 -0.09 -0.01 0.00 0.00 0.00 0.00 46.02 45.88 3i8i n GLY 108 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3i8i s VAL 109 N -3.19 0.00 0.07 1.61 1.01 -1.26 -2.99 120.40 115.65 3i8i s VAL 109 Ca 0.06 -0.41 -0.20 0.00 0.00 0.00 0.00 61.98 61.43 3i8i s VAL 109 Cb -0.01 -2.38 -0.07 0.00 0.00 0.00 0.00 36.38 33.93 3i8i s VAL 109 CO 0.38 0.00 0.59 0.42 0.00 0.00 0.00 175.10 176.49 3i8i s THR 110 N -2.50 4.73 0.65 3.92 -4.23 -1.26 -4.87 115.64 112.08 3i8i s THR 110 Ca 0.18 1.26 0.31 0.00 -1.18 0.00 0.00 61.69 62.26 3i8i s THR 110 Cb 0.01 -3.92 0.33 0.00 1.34 0.00 0.00 72.50 70.25 3i8i s THR 110 CO 0.00 0.54 1.96 1.05 -0.54 0.00 0.00 174.62 177.63 3i8i h GLU 111 N 4.63 0.00 -0.07 3.99 4.11 -2.01 2.08 114.58 127.31 3i8i h GLU 111 Ca -0.49 0.00 -0.18 0.00 0.07 0.00 0.00 59.36 58.76 3i8i h GLU 111 Cb 1.21 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.46 3i8i h GLU 111 CO 0.64 0.00 -0.71 1.05 0.07 0.00 0.00 179.01 180.06 3i8i h GLU 112 N 0.00 0.35 0.07 1.06 9.09 -2.00 -1.98 114.58 121.17 3i8i h GLU 112 Ca 0.04 -0.28 -0.29 0.00 0.05 0.00 0.00 59.36 58.87 3i8i h GLU 112 Cb 0.68 0.06 -0.02 0.00 -1.65 0.00 0.00 28.75 27.82 3i8i h GLU 112 CO -0.00 0.92 -1.54 0.37 0.05 0.00 0.00 179.01 178.81 3i8i h GLN 113 N 0.24 0.15 0.41 1.06 4.15 0.24 -3.34 115.11 118.03 3i8i h GLN 113 Ca -0.03 -0.26 -0.02 0.00 0.77 0.00 0.00 58.65 59.11 3i8i h GLN 113 Cb 1.28 0.10 0.00 0.00 0.21 0.00 0.00 27.48 29.07 3i8i h GLN 113 CO 0.12 0.95 -0.20 0.00 -1.93 0.00 0.00 178.83 177.77 3i8i h ALA 114 N 0.65 -0.55 -0.49 3.38 0.00 0.12 -2.72 119.26 119.65 3i8i h ALA 114 Ca -0.24 -0.18 0.14 0.00 0.00 0.00 0.00 54.91 54.63 3i8i h ALA 114 Cb 1.98 0.21 -0.02 0.00 0.00 0.00 0.00 17.79 19.96 3i8i h ALA 114 CO 0.13 -0.59 0.39 0.52 0.00 0.00 0.00 179.25 179.70 3i8i h MET 115 N -0.99 0.00 0.14 0.00 2.86 -1.55 0.50 114.93 115.88 3i8i h MET 115 Ca -0.06 0.00 -0.19 0.00 -2.06 0.00 0.00 59.70 57.40 3i8i h MET 115 Cb 0.54 0.00 0.02 0.00 0.06 0.00 0.00 31.60 32.22 3i8i h MET 115 CO 0.09 0.00 -0.82 1.49 1.06 0.00 0.00 176.91 178.73 3i8i h GLU 116 N 0.00 0.29 -0.62 1.72 4.57 -1.68 -0.29 114.58 118.57 3i8i h GLU 116 Ca 0.23 -0.49 0.05 0.00 -1.18 0.00 0.00 59.36 57.98 3i8i h GLU 116 Cb 1.01 0.18 -0.05 0.00 -0.16 0.00 0.00 28.75 29.73 3i8i h GLU 116 CO -0.00 1.23 0.34 0.00 -1.18 0.00 0.00 179.01 179.40 3i8i h ALA 117 N 0.07 0.82 0.46 2.92 0.00 -0.82 0.40 119.26 123.09 3i8i h ALA 117 Ca -0.15 0.02 -0.02 0.00 0.00 0.00 0.00 54.91 54.76 3i8i h ALA 117 Cb 1.63 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 19.31 3i8i h ALA 117 CO 0.14 0.01 -0.22 -0.07 0.00 0.00 0.00 179.25 179.11 3i8i h LEU 118 N 0.63 -0.52 -0.96 0.00 3.38 -0.14 -2.00 115.31 115.71 3i8i h LEU 118 Ca 0.27 -0.09 0.15 0.00 0.09 0.00 0.00 57.88 58.30 3i8i h LEU 118 Cb 0.16 0.13 -0.15 0.00 0.09 0.00 0.00 40.66 40.89 3i8i h LEU 118 CO -0.17 -0.15 -0.40 -0.09 0.09 0.00 0.00 178.44 177.72 3i8i h ARG 119 N -0.95 -0.01 -0.27 1.13 2.43 -0.76 0.45 114.38 116.40 3i8i h ARG 119 Ca -0.06 0.00 0.06 0.00 -0.81 0.00 0.00 59.98 59.17 3i8i h ARG 119 Cb 0.58 0.00 -0.07 0.00 -0.42 0.00 0.00 29.97 30.06 3i8i h ARG 119 CO 0.10 -0.01 -0.25 0.82 -1.51 0.00 0.00 179.97 179.12 3i8i h ILE 120 N -0.02 0.37 -0.70 1.20 1.08 -0.88 -2.15 117.51 116.41 3i8i h ILE 120 Ca 0.33 0.00 0.09 0.00 -0.39 0.00 0.00 64.86 64.89 3i8i h ILE 120 Cb 0.59 0.37 -0.07 0.00 -3.07 0.00 0.00 36.82 34.63 3i8i h ILE 120 CO -0.96 0.00 0.34 0.00 -0.69 0.00 0.00 178.15 176.84 3i8i h ALA 121 N 0.80 0.97 0.00 1.87 0.00 0.57 -0.93 119.26 122.54 3i8i h ALA 121 Ca 0.14 0.06 0.00 0.00 0.00 0.00 0.00 54.91 55.11 3i8i h ALA 121 Cb 0.47 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.22 3i8i h ALA 121 CO -0.41 -0.06 0.00 0.41 0.00 0.00 0.00 179.25 179.19 3i8i n GLY 122 N -1.30 -0.90 0.20 0.00 0.00 0.05 -0.74 105.19 102.50 3i8i n GLY 122 Ca 0.11 0.12 0.09 0.00 0.00 0.00 0.00 46.02 46.34 3i8i n GLY 122 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 173.32 173.77 3i8i h HIS 123 N 0.00 0.00 0.00 1.61 -0.00 -1.02 -2.98 115.15 112.76 3i8i h HIS 123 Ca 0.00 0.00 -0.03 0.00 -0.00 0.00 0.00 60.37 60.34 3i8i h HIS 123 Cb 0.10 0.00 -0.00 0.00 -0.00 0.00 0.00 27.41 27.51 3i8i h HIS 123 CO 0.00 0.15 -0.51 0.87 -0.00 0.00 0.00 177.93 178.45 3i8i h LYS 124 N 0.00 0.00 -6.48 2.45 1.79 -0.99 -3.46 116.57 109.88 3i8i h LYS 124 Ca -0.00 0.00 -0.53 0.00 -2.18 0.00 0.00 60.65 57.94 3i8i h LYS 124 Cb 1.07 0.00 -0.03 0.00 -1.58 0.00 0.00 32.23 31.69 3i8i h LYS 124 CO 0.02 0.09 0.27 -0.51 -1.08 0.00 0.00 179.45 178.24 3i8i s LEU 125 N -5.93 4.51 0.00 2.94 1.43 -1.13 -4.92 118.68 115.58 3i8i s LEU 125 Ca 0.03 1.67 0.00 0.00 -1.03 0.00 0.00 54.13 54.80 3i8i s LEU 125 Cb 0.07 -3.43 0.00 0.00 0.03 0.00 0.00 46.19 42.86 3i8i s LEU 125 CO 0.73 0.01 0.66 -0.81 0.23 0.00 0.00 176.35 177.17 3i8i n PRO 126 N 2.54 0.71 -3.29 1.29 -0.04 -1.26 -4.78 135.00 130.17 3i8i n PRO 126 Ca -0.01 0.00 -0.11 0.00 -0.04 0.00 0.00 63.50 63.34 3i8i n PRO 126 Cb 0.49 -1.18 -0.03 0.00 -0.04 0.00 0.00 33.50 32.74 3i8i n PRO 126 CO 0.00 0.00 0.00 0.44 -0.04 0.00 0.00 175.50 175.90 3i8i n ILE 127 N 0.57 0.00 -3.74 0.52 -5.35 -1.26 -5.03 119.36 105.06 3i8i n ILE 127 Ca 0.00 -1.35 -0.37 0.00 -0.27 0.00 0.00 62.75 60.75 3i8i n ILE 127 Cb 0.33 0.75 -0.06 0.00 -1.74 0.00 0.00 39.64 38.92 3i8i n ILE 127 CO 0.00 0.00 0.00 -0.54 -1.76 0.00 0.00 176.55 174.25 3i8i s LYS 128 N -2.68 3.61 0.22 6.28 1.02 -1.26 -4.98 119.74 121.96 3i8i s LYS 128 Ca 0.22 0.06 0.00 0.00 0.02 0.00 0.00 55.97 56.27 3i8i s LYS 128 Cb 0.00 -3.20 -0.00 0.00 -0.52 0.00 0.00 37.83 34.11 3i8i s LYS 128 CO 0.16 0.75 0.00 0.25 -0.92 0.00 0.00 175.35 175.58 3i8i n THR 129 N 1.93 0.00 -3.70 2.17 -2.24 -1.26 -1.87 114.28 109.31 3i8i n THR 129 Ca -0.18 -1.06 -0.12 0.00 -2.27 0.00 0.00 64.05 60.42 3i8i n THR 129 Cb 0.54 0.21 -0.10 0.00 -2.10 0.00 0.00 70.33 68.89 3i8i n THR 129 CO 0.00 0.00 0.00 -0.75 -0.57 0.00 0.00 175.07 173.75 3i8i s LYS 130 N -2.81 0.51 -0.01 -0.78 2.20 -0.52 -4.85 119.74 113.48 3i8i s LYS 130 Ca 0.00 0.74 -0.02 0.00 -0.36 0.00 0.00 55.97 56.34 3i8i s LYS 130 Cb 0.00 0.16 -0.04 0.00 -1.51 0.00 0.00 37.83 36.44 3i8i s LYS 130 CO 0.00 -0.10 0.13 0.42 -0.36 0.00 0.00 175.35 175.44 3i8i s ILE 131 N 0.75 5.07 0.16 5.43 1.01 -1.26 0.41 121.20 132.77 3i8i s ILE 131 Ca -0.04 -0.28 0.02 0.00 0.00 0.00 0.00 60.65 60.35 3i8i s ILE 131 Cb -0.05 -3.34 -0.05 0.00 0.01 0.00 0.00 42.46 39.03 3i8i s ILE 131 CO -0.06 0.35 -0.02 0.68 0.00 0.00 0.00 174.94 175.89 3i8i s VAL 132 N -1.25 0.71 0.00 2.92 -7.23 0.61 -4.94 120.40 111.22 3i8i s VAL 132 Ca 0.25 -1.98 0.00 0.00 -1.81 0.00 0.00 61.98 58.44 3i8i s VAL 132 Cb -0.12 -2.02 0.00 0.00 0.56 0.00 0.00 36.38 34.80 3i8i s VAL 132 CO 0.16 -0.57 0.00 -1.14 -0.31 0.00 0.00 175.10 173.24 3i8i n ARG 133 N -0.20 0.00 0.00 4.82 0.63 -1.26 -2.07 116.66 118.58 3i8i n ARG 133 Ca -0.08 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 56.85 3i8i n ARG 133 Cb 0.63 0.00 0.00 0.00 0.45 0.00 0.00 32.46 33.54 3i8i n ARG 133 CO 0.00 0.00 0.00 -2.13 -2.51 0.00 0.00 177.63 172.99 3i8i n ARG 134 N 0.00 2.60 0.00 -0.14 0.63 -1.23 -3.99 116.66 114.53 3i8i n ARG 134 Ca 0.00 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 56.93 3i8i n ARG 134 Cb 0.00 -0.22 0.00 0.00 0.45 0.00 0.00 32.46 32.69 3i8i n ARG 134 CO 0.00 0.00 0.00 -0.25 -2.51 0.00 0.00 177.63 174.87 3i8i n ASP 135 N 0.00 0.00 -0.23 6.15 9.92 -1.26 -4.49 116.55 126.64 3i8i n ASP 135 Ca 0.00 0.00 0.05 0.00 -0.53 0.00 0.00 54.79 54.31 3i8i n ASP 135 Cb 0.00 -0.21 0.00 0.00 -0.64 0.00 0.00 41.12 40.28 3i8i n ASP 135 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 3i8i n ALA 136 N -0.21 2.75 0.26 2.24 0.00 -1.26 -4.34 120.51 119.96 3i8i n ALA 136 Ca 0.00 -0.44 0.15 0.00 0.00 0.00 0.00 53.44 53.15 3i8i n ALA 136 Cb 0.00 -0.32 0.45 0.00 0.00 0.00 0.00 19.45 19.57 3i8i n ALA 136 CO 0.00 0.00 0.00 1.88 0.00 0.00 0.00 177.50 179.38 3i8i h TYR 137 N 1.12 0.00 0.00 0.00 -1.99 -1.99 -3.30 116.97 110.81 3i8i h TYR 137 Ca 0.00 0.00 -0.65 0.00 2.00 0.00 0.00 58.73 60.08 3i8i h TYR 137 Cb 0.32 0.00 0.02 0.00 2.00 0.00 0.00 36.73 39.07 3i8i h TYR 137 CO 0.00 0.00 3.62 -0.25 -0.00 0.00 0.00 178.16 181.53 3i8i n ASP 138 N -3.06 7.58 0.00 3.88 8.00 -1.26 -4.92 116.55 126.77 3i8i n ASP 138 Ca 0.02 -2.59 0.00 0.00 0.71 0.00 0.00 54.79 52.93 3i8i n ASP 138 Cb 0.41 -1.53 0.00 0.00 -0.02 0.00 0.00 41.12 39.98 3i8i n ASP 138 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 3i8i n GLU 139 N 4.08 0.00 0.00 -1.24 4.71 -1.24 -4.95 120.64 122.00 3i8i n GLU 139 Ca 0.71 0.00 0.00 0.00 -0.01 0.00 0.00 57.16 57.86 3i8i n GLU 139 Cb 0.25 0.00 0.00 0.00 -1.01 0.00 0.00 31.44 30.68 3i8i n GLU 139 CO 0.00 0.00 0.00 0.00 0.09 0.00 0.00 177.13 177.22 3i8i n ALA 140 N 0.00 1.65 0.00 0.62 0.00 -1.26 -4.97 120.51 116.55 3i8i n ALA 140 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3i8i n ALA 140 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 3i8i n ALA 140 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.50 178.44