#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1k44 s GLU 3 N 0.00 1.26 0.04 -0.78 -1.05 -0.97 -4.73 118.70 112.47 1k44 s GLU 3 Ca 0.00 -0.88 0.03 0.00 -0.15 0.00 0.00 54.97 53.96 1k44 s GLU 3 Cb 0.00 -2.15 -0.02 0.00 -0.44 0.00 0.00 34.13 31.52 1k44 s GLU 3 CO 0.00 -1.83 -0.09 1.03 0.95 0.00 0.00 175.26 175.32 1k44 s ARG 4 N -5.43 0.58 0.08 -4.83 0.52 -1.26 -1.80 118.95 106.81 1k44 s ARG 4 Ca 0.70 -0.76 -0.06 0.00 -0.52 0.00 0.00 55.73 55.08 1k44 s ARG 4 Cb -0.04 -0.39 -0.02 0.00 0.52 0.00 0.00 34.95 35.01 1k44 s ARG 4 CO 0.48 0.08 0.12 -0.08 0.02 0.00 0.00 175.30 175.91 1k44 s THR 5 N -1.30 0.16 -0.14 0.02 -1.32 -0.31 -4.72 115.64 108.03 1k44 s THR 5 Ca -0.08 -1.44 -0.07 0.00 -1.21 0.00 0.00 61.69 58.88 1k44 s THR 5 Cb -0.10 -1.47 -0.04 0.00 -1.51 0.00 0.00 72.50 69.38 1k44 s THR 5 CO 0.01 -0.73 0.12 -0.22 -2.21 0.00 0.00 174.62 171.58 1k44 s LEU 6 N -2.90 4.25 -0.07 9.08 2.96 -1.26 -1.37 118.68 129.37 1k44 s LEU 6 Ca 0.07 0.36 0.04 0.00 -0.22 0.00 0.00 54.13 54.39 1k44 s LEU 6 Cb 0.06 -2.05 0.00 0.00 0.50 0.00 0.00 46.19 44.70 1k44 s LEU 6 CO -0.09 0.34 -0.18 -0.69 -1.32 0.00 0.00 176.35 174.40 1k44 s VAL 7 N -0.60 1.58 -0.08 1.68 1.01 -0.19 -2.51 120.40 121.30 1k44 s VAL 7 Ca 0.12 -0.77 0.04 0.00 0.00 0.00 0.00 61.98 61.38 1k44 s VAL 7 Cb -0.12 -1.38 -0.00 0.00 0.00 0.00 0.00 36.38 34.88 1k44 s VAL 7 CO 0.02 0.45 -0.22 -0.76 0.00 0.00 0.00 175.10 174.60 1k44 s LEU 8 N 0.29 2.00 -0.39 3.92 1.43 -0.35 -1.00 118.68 124.59 1k44 s LEU 8 Ca -0.11 -0.48 -0.10 0.00 -1.03 0.00 0.00 54.13 52.40 1k44 s LEU 8 Cb -0.15 -1.26 0.05 0.00 0.03 0.00 0.00 46.19 44.86 1k44 s LEU 8 CO 0.05 0.17 0.23 -0.63 0.23 0.00 0.00 176.35 176.39 1k44 s ILE 9 N 0.20 4.44 0.96 -0.59 1.01 0.57 -0.89 121.20 126.89 1k44 s ILE 9 Ca -0.12 -1.07 -0.12 0.00 0.00 0.00 0.00 60.65 59.34 1k44 s ILE 9 Cb -0.16 -3.57 0.17 0.00 0.01 0.00 0.00 42.46 38.91 1k44 s ILE 9 CO 0.06 -0.34 1.09 -0.54 0.00 0.00 0.00 174.94 175.20 1k44 s LYS 10 N 1.50 0.71 0.32 2.79 1.02 0.04 -1.86 119.74 124.27 1k44 s LYS 10 Ca 0.02 0.86 0.09 0.00 0.02 0.00 0.00 55.97 56.97 1k44 s LYS 10 Cb -0.21 -1.74 0.88 0.00 -0.52 0.00 0.00 37.83 36.24 1k44 s LYS 10 CO 0.05 -2.63 1.73 -1.35 -0.92 0.00 0.00 175.35 172.23 1k44 h PRO 11 N -1.83 0.56 -0.18 -1.68 0.11 -1.87 0.11 132.00 127.21 1k44 h PRO 11 Ca -0.52 -0.03 -0.07 0.00 0.11 0.00 0.00 66.00 65.49 1k44 h PRO 11 Cb 1.30 -0.13 -0.01 0.00 0.11 0.00 0.00 31.00 32.27 1k44 h PRO 11 CO 0.53 0.37 -0.20 0.38 -0.21 0.00 0.00 178.00 178.87 1k44 h ASP 12 N 0.58 0.31 -0.04 -2.05 2.03 -1.90 0.73 116.42 116.08 1k44 h ASP 12 Ca 0.64 -0.08 -0.12 0.00 -0.73 0.00 0.00 57.03 56.74 1k44 h ASP 12 Cb 1.21 -0.08 -0.01 0.00 -0.83 0.00 0.00 39.33 39.62 1k44 h ASP 12 CO -0.48 0.53 -0.36 1.23 -1.03 0.00 0.00 179.24 179.13 1k44 h GLY 13 N 0.92 0.58 0.91 7.15 0.00 -0.98 -2.14 103.07 109.51 1k44 h GLY 13 Ca 0.05 -0.54 -0.17 0.00 0.00 0.00 0.00 47.33 46.67 1k44 h GLY 13 CO 0.03 0.49 -0.63 -2.22 0.00 0.00 0.00 176.54 174.21 1k44 h ILE 14 N 0.45 1.37 -0.01 2.60 2.04 -0.98 -2.15 117.51 120.83 1k44 h ILE 14 Ca 0.05 -1.98 -0.02 0.00 1.00 0.00 0.00 64.86 63.90 1k44 h ILE 14 Cb 0.83 2.34 -0.00 0.00 -0.74 0.00 0.00 36.82 39.25 1k44 h ILE 14 CO 0.07 0.59 -0.10 -0.08 0.00 0.00 0.00 178.15 178.63 1k44 h GLU 15 N 0.11 0.02 -0.37 2.37 4.81 -0.81 -1.49 114.58 119.22 1k44 h GLU 15 Ca -0.06 -0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.16 1k44 h GLU 15 Cb 1.30 -0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.68 1k44 h GLU 15 CO 0.13 0.12 0.00 0.54 -0.73 0.00 0.00 179.01 179.07 1k44 n ARG 16 N -4.41 1.98 -3.48 1.92 1.74 -0.81 -4.96 116.66 108.64 1k44 n ARG 16 Ca -0.03 -1.51 -0.20 0.00 -0.77 0.00 0.00 57.85 55.34 1k44 n ARG 16 Cb 0.18 -1.36 0.06 0.00 -1.02 0.00 0.00 32.46 30.32 1k44 n ARG 16 CO 0.00 0.00 0.00 1.04 -1.52 0.00 0.00 177.63 177.15 1k44 n GLN 17 N 0.72 -3.77 -0.07 5.56 6.02 -0.56 -4.93 117.38 120.35 1k44 n GLN 17 Ca 0.15 0.73 0.07 0.00 -0.01 0.00 0.00 57.00 57.94 1k44 n GLN 17 Cb 0.37 -5.38 0.11 0.00 1.02 0.00 0.00 30.24 26.37 1k44 n GLN 17 CO 0.00 0.00 0.00 1.28 -1.01 0.00 0.00 177.06 177.33 1k44 n LEU 18 N -3.87 2.34 0.28 1.08 4.77 -0.82 -4.78 117.00 116.00 1k44 n LEU 18 Ca -0.19 -2.78 -0.16 0.00 -0.03 0.00 0.00 56.01 52.85 1k44 n LEU 18 Cb 0.64 -0.32 -0.08 0.00 -2.33 0.00 0.00 43.42 41.33 1k44 n LEU 18 CO 0.63 0.65 0.68 0.40 -1.33 0.00 0.00 177.39 178.42 1k44 h ILE 19 N 0.11 0.41 -0.73 -0.08 2.04 -1.90 -1.15 117.51 116.21 1k44 h ILE 19 Ca 0.00 0.00 -0.02 0.00 1.00 0.00 0.00 64.86 65.84 1k44 h ILE 19 Cb 0.88 0.41 -0.03 0.00 -0.74 0.00 0.00 36.82 37.34 1k44 h ILE 19 CO 0.01 0.00 0.38 1.23 0.00 0.00 0.00 178.15 179.77 1k44 h GLY 20 N -0.73 1.11 0.80 5.37 0.00 -1.97 -1.71 103.07 105.93 1k44 h GLY 20 Ca -0.06 -0.52 0.01 0.00 0.00 0.00 0.00 47.33 46.77 1k44 h GLY 20 CO 0.06 0.50 -0.07 -2.09 0.00 0.00 0.00 176.54 174.94 1k44 h GLU 21 N 1.01 -0.12 -0.60 4.80 4.57 -1.85 0.23 114.58 122.63 1k44 h GLU 21 Ca 0.25 0.01 -0.01 0.00 -1.18 0.00 0.00 59.36 58.43 1k44 h GLU 21 Cb 0.07 0.03 -0.03 0.00 -0.16 0.00 0.00 28.75 28.66 1k44 h GLU 21 CO -0.04 -0.08 0.34 0.82 -1.18 0.00 0.00 179.01 178.88 1k44 h ILE 22 N -0.12 1.19 -0.51 2.32 2.04 -1.09 -2.19 117.51 119.16 1k44 h ILE 22 Ca 0.03 -0.45 -0.10 0.00 1.00 0.00 0.00 64.86 65.34 1k44 h ILE 22 Cb 0.16 0.39 -0.02 0.00 -0.74 0.00 0.00 36.82 36.62 1k44 h ILE 22 CO -0.08 0.20 -0.09 0.40 0.00 0.00 0.00 178.15 178.58 1k44 h ILE 23 N 0.81 1.27 -0.52 -0.67 2.04 -1.03 -2.85 117.51 116.56 1k44 h ILE 23 Ca 0.21 -1.22 0.08 0.00 1.00 0.00 0.00 64.86 64.93 1k44 h ILE 23 Cb 0.02 1.02 -0.06 0.00 -0.74 0.00 0.00 36.82 37.05 1k44 h ILE 23 CO -0.04 0.43 0.17 0.28 0.00 0.00 0.00 178.15 178.99 1k44 h SER 24 N 0.82 0.14 -0.69 1.72 0.02 -0.27 0.44 113.55 115.72 1k44 h SER 24 Ca 0.13 0.07 0.02 0.00 -0.84 0.00 0.00 61.79 61.18 1k44 h SER 24 Cb 0.64 0.07 -0.04 0.00 0.14 0.00 0.00 62.40 63.21 1k44 h SER 24 CO 0.04 0.10 0.45 0.03 -1.14 0.00 0.00 176.83 176.32 1k44 h ARG 25 N 0.33 0.85 -0.24 3.45 3.08 -1.25 0.22 114.38 120.82 1k44 h ARG 25 Ca 0.26 -0.05 -0.11 0.00 0.07 0.00 0.00 59.98 60.15 1k44 h ARG 25 Cb 0.30 -0.19 -0.00 0.00 0.08 0.00 0.00 29.97 30.16 1k44 h ARG 25 CO -0.28 0.56 -0.28 0.82 -1.07 0.00 0.00 179.97 179.73 1k44 h ILE 26 N 0.87 1.32 -0.32 2.04 2.04 -1.06 -2.71 117.51 119.69 1k44 h ILE 26 Ca 0.26 -1.46 -0.03 0.00 1.00 0.00 0.00 64.86 64.64 1k44 h ILE 26 Cb -0.01 1.70 -0.01 0.00 -0.74 0.00 0.00 36.82 37.75 1k44 h ILE 26 CO -0.07 0.46 0.07 -0.33 0.00 0.00 0.00 178.15 178.28 1k44 h GLU 27 N 0.32 0.52 0.00 2.37 5.08 -0.15 -2.73 114.58 119.99 1k44 h GLU 27 Ca 0.03 -0.13 0.00 0.00 -1.00 0.00 0.00 59.36 58.27 1k44 h GLU 27 Cb 0.84 -0.07 0.00 0.00 0.50 0.00 0.00 28.75 30.03 1k44 h GLU 27 CO 0.07 0.59 0.00 0.07 -1.00 0.00 0.00 179.01 178.73 1k44 h ARG 28 N 0.36 0.00 0.00 2.33 0.11 -0.66 -1.39 114.38 115.13 1k44 h ARG 28 Ca 0.10 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.18 1k44 h ARG 28 Cb 0.31 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.39 1k44 h ARG 28 CO 0.00 0.00 0.00 -0.22 0.10 0.00 0.00 179.97 179.85 1k44 h LYS 29 N 0.00 0.00 0.00 0.08 1.63 -1.17 -3.46 116.57 113.64 1k44 h LYS 29 Ca 0.00 0.00 0.00 0.00 -0.85 0.00 0.00 60.65 59.80 1k44 h LYS 29 Cb 0.43 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 32.06 1k44 h LYS 29 CO 0.00 0.00 0.00 0.41 -3.45 0.00 0.00 179.45 176.41 1k44 n GLY 30 N 0.75 0.69 3.90 5.01 0.00 -0.52 -5.10 105.19 109.93 1k44 n GLY 30 Ca 0.04 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.78 1k44 n GLY 30 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1k44 s LEU 31 N 0.00 3.61 0.07 0.99 1.43 -1.12 -4.93 118.68 118.74 1k44 s LEU 31 Ca 0.00 0.97 0.08 0.00 -1.03 0.00 0.00 54.13 54.15 1k44 s LEU 31 Cb 0.00 -3.93 -0.04 0.00 0.03 0.00 0.00 46.19 42.26 1k44 s LEU 31 CO 0.00 -0.59 -0.19 0.42 0.23 0.00 0.00 176.35 176.22 1k44 s THR 32 N -2.75 2.72 -0.51 5.49 -4.23 -0.26 -4.39 115.64 111.71 1k44 s THR 32 Ca 0.48 -1.35 -0.21 0.00 -1.18 0.00 0.00 61.69 59.42 1k44 s THR 32 Cb -0.10 -2.18 0.04 0.00 1.34 0.00 0.00 72.50 71.60 1k44 s THR 32 CO 0.45 0.24 0.75 -0.63 -0.54 0.00 0.00 174.62 174.88 1k44 s ILE 33 N -1.00 4.69 -0.06 2.99 1.09 -1.26 -0.92 121.20 126.73 1k44 s ILE 33 Ca 0.15 -0.08 0.13 0.00 -1.10 0.00 0.00 60.65 59.76 1k44 s ILE 33 Cb -0.10 -4.37 -0.12 0.00 -1.06 0.00 0.00 42.46 36.81 1k44 s ILE 33 CO 0.07 -0.87 1.06 0.00 -0.10 0.00 0.00 174.94 175.10 1k44 h ALA 34 N 9.08 0.61 -2.97 9.38 0.00 -1.12 -3.47 119.26 130.78 1k44 h ALA 34 Ca -0.26 -0.88 -0.15 0.00 0.00 0.00 0.00 54.91 53.62 1k44 h ALA 34 Cb 1.09 0.12 -0.25 0.00 0.00 0.00 0.00 17.79 18.75 1k44 h ALA 34 CO 0.99 1.05 -0.37 0.00 0.00 0.00 0.00 179.25 180.92 1k44 s ALA 35 N -2.82 -0.73 -0.13 0.00 0.00 -1.15 -4.91 121.76 112.02 1k44 s ALA 35 Ca -0.00 0.77 -0.07 0.00 0.00 0.00 0.00 51.96 52.66 1k44 s ALA 35 Cb 0.09 -0.43 0.05 0.00 0.00 0.00 0.00 23.12 22.83 1k44 s ALA 35 CO 0.80 -0.15 0.31 -1.17 0.00 0.00 0.00 175.76 175.55 1k44 s LEU 36 N 0.01 0.14 -0.25 0.00 2.96 -1.26 -1.04 118.68 119.24 1k44 s LEU 36 Ca -0.01 0.68 -0.16 0.00 -0.22 0.00 0.00 54.13 54.42 1k44 s LEU 36 Cb -0.02 0.98 0.07 0.00 0.50 0.00 0.00 46.19 47.72 1k44 s LEU 36 CO 0.01 -0.18 0.63 -1.58 -1.32 0.00 0.00 176.35 173.90 1k44 s GLN 37 N 1.44 0.66 -0.12 1.98 0.74 0.10 -5.00 119.66 119.46 1k44 s GLN 37 Ca -0.08 1.08 -0.17 0.00 0.05 0.00 0.00 55.36 56.24 1k44 s GLN 37 Cb -0.10 0.16 -0.04 0.00 1.10 0.00 0.00 33.01 34.12 1k44 s GLN 37 CO -0.10 -0.14 0.42 -1.17 -0.55 0.00 0.00 175.29 173.75 1k44 s LEU 38 N 1.33 4.28 0.14 3.68 2.96 -1.26 -0.53 118.68 129.27 1k44 s LEU 38 Ca -0.08 0.74 -0.25 0.00 -0.22 0.00 0.00 54.13 54.32 1k44 s LEU 38 Cb -0.06 -2.59 0.07 0.00 0.50 0.00 0.00 46.19 44.11 1k44 s LEU 38 CO -0.14 0.05 0.76 0.00 -1.32 0.00 0.00 176.35 175.70 1k44 s ARG 39 N 0.45 1.24 0.46 1.98 1.04 -0.30 -4.98 118.95 118.84 1k44 s ARG 39 Ca 0.23 -0.55 -0.04 0.00 -1.04 0.00 0.00 55.73 54.33 1k44 s ARG 39 Cb -0.15 0.51 -0.03 0.00 -2.04 0.00 0.00 34.95 33.24 1k44 s ARG 39 CO 0.09 -0.55 0.75 0.95 -0.04 0.00 0.00 175.30 176.49 1k44 s THR 40 N -3.54 4.91 -0.11 4.99 -4.23 -1.26 -1.13 115.64 115.28 1k44 s THR 40 Ca 0.06 0.08 0.02 0.00 -1.18 0.00 0.00 61.69 60.66 1k44 s THR 40 Cb -0.02 -3.85 -0.01 0.00 1.34 0.00 0.00 72.50 69.95 1k44 s THR 40 CO -0.06 -0.79 -0.16 -0.69 -0.54 0.00 0.00 174.62 172.38 1k44 s VAL 41 N -2.67 2.78 0.43 2.29 1.01 -1.26 -4.94 120.40 118.04 1k44 s VAL 41 Ca 0.46 -0.77 -0.06 0.00 0.00 0.00 0.00 61.98 61.61 1k44 s VAL 41 Cb -0.10 -2.13 -0.04 0.00 0.00 0.00 0.00 36.38 34.11 1k44 s VAL 41 CO 0.43 0.54 0.74 -0.94 0.00 0.00 0.00 175.10 175.88 1k44 s SER 42 N 0.16 6.34 0.39 3.32 1.04 -1.26 -4.72 113.70 118.97 1k44 s SER 42 Ca -0.09 0.92 0.06 0.00 0.48 0.00 0.00 55.95 57.32 1k44 s SER 42 Cb -0.15 -2.24 0.80 0.00 0.10 0.00 0.00 66.02 64.53 1k44 s SER 42 CO 0.05 -0.47 2.04 0.00 0.98 0.00 0.00 173.24 175.84 1k44 h ALA 43 N 0.66 1.66 0.77 5.32 0.00 -1.98 0.19 119.26 125.87 1k44 h ALA 43 Ca -0.47 -0.04 -0.04 0.00 0.00 0.00 0.00 54.91 54.36 1k44 h ALA 43 Cb 1.20 -0.18 0.01 0.00 0.00 0.00 0.00 17.79 18.81 1k44 h ALA 43 CO 0.63 0.31 -0.38 1.49 0.00 0.00 0.00 179.25 181.30 1k44 h GLU 44 N 0.62 -1.00 -0.63 0.00 4.81 -1.99 0.18 114.58 116.56 1k44 h GLU 44 Ca 0.16 0.07 0.04 0.00 -0.13 0.00 0.00 59.36 59.51 1k44 h GLU 44 Cb -0.05 0.23 -0.05 0.00 0.63 0.00 0.00 28.75 29.51 1k44 h GLU 44 CO -0.03 -0.67 0.36 1.25 -0.73 0.00 0.00 179.01 179.19 1k44 h LEU 45 N -1.04 0.56 -0.48 1.64 5.85 -1.86 -1.40 115.31 118.58 1k44 h LEU 45 Ca -0.10 0.02 0.04 0.00 0.84 0.00 0.00 57.88 58.67 1k44 h LEU 45 Cb 0.80 -0.10 -0.04 0.00 0.37 0.00 0.00 40.66 41.69 1k44 h LEU 45 CO 0.17 0.38 0.24 0.00 -0.34 0.00 0.00 178.44 178.89 1k44 h ALA 46 N 1.30 0.61 -0.66 1.25 0.00 -0.41 -0.34 119.26 121.02 1k44 h ALA 46 Ca 0.27 0.02 -0.01 0.00 0.00 0.00 0.00 54.91 55.19 1k44 h ALA 46 Cb 0.11 -0.07 -0.03 0.00 0.00 0.00 0.00 17.79 17.80 1k44 h ALA 46 CO -0.14 -0.11 0.37 0.77 0.00 0.00 0.00 179.25 180.14 1k44 h SER 47 N 0.48 0.81 0.51 0.00 0.02 -0.11 -1.86 113.55 113.39 1k44 h SER 47 Ca 0.21 -0.08 -0.12 0.00 -0.84 0.00 0.00 61.79 60.95 1k44 h SER 47 Cb 0.12 -0.20 -0.02 0.00 0.14 0.00 0.00 62.40 62.44 1k44 h SER 47 CO -0.15 0.66 -0.56 1.56 -1.14 0.00 0.00 176.83 177.20 1k44 h GLN 48 N 0.89 0.06 -0.15 3.45 4.20 -0.93 -0.63 115.11 122.00 1k44 h GLN 48 Ca 0.23 -0.04 -0.20 0.00 0.06 0.00 0.00 58.65 58.71 1k44 h GLN 48 Cb 0.02 0.00 0.01 0.00 0.30 0.00 0.00 27.48 27.81 1k44 h GLN 48 CO -0.04 0.61 -0.67 1.25 -0.67 0.00 0.00 178.83 179.30 1k44 h HIS 49 N 0.04 0.97 -0.58 2.96 2.76 -0.78 -3.22 115.15 117.31 1k44 h HIS 49 Ca -0.00 -0.42 0.00 0.00 -2.20 0.00 0.00 60.37 57.75 1k44 h HIS 49 Cb 1.01 -0.15 0.00 0.00 1.55 0.00 0.00 27.41 29.81 1k44 h HIS 49 CO 0.00 1.24 0.00 0.66 -1.30 0.00 0.00 177.93 178.53 1k44 n TYR 50 N -4.03 2.02 -0.37 5.26 4.01 -0.73 -4.71 117.16 118.61 1k44 n TYR 50 Ca -0.07 -0.71 -0.01 0.00 -0.16 0.00 0.00 57.90 56.94 1k44 n TYR 50 Cb 0.69 -0.49 0.03 0.00 -0.31 0.00 0.00 39.34 39.27 1k44 n TYR 50 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 1k44 n ALA 51 N 0.69 -0.14 0.00 -0.72 0.00 -0.25 -0.91 120.51 119.18 1k44 n ALA 51 Ca 0.28 0.95 0.00 0.00 0.00 0.00 0.00 53.44 54.67 1k44 n ALA 51 Cb 1.17 -0.42 0.00 0.00 0.00 0.00 0.00 19.45 20.20 1k44 n ALA 51 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.50 176.65 1k44 n GLU 52 N -5.41 0.00 -0.12 0.00 0.28 -1.26 -1.15 120.64 112.98 1k44 n GLU 52 Ca 0.10 0.19 0.07 0.00 -0.16 0.00 0.00 57.16 57.36 1k44 n GLU 52 Cb 0.38 -1.58 0.10 0.00 1.43 0.00 0.00 31.44 31.78 1k44 n GLU 52 CO 0.00 0.00 0.00 0.72 -0.16 0.00 0.00 177.13 177.69 1k44 n HIS 53 N -1.12 0.00 -0.14 -1.84 8.25 -0.09 -4.81 115.22 115.47 1k44 n HIS 53 Ca 0.00 -0.79 0.11 0.00 -0.26 0.00 0.00 57.72 56.78 1k44 n HIS 53 Cb 0.08 -0.12 0.45 0.00 1.12 0.00 0.00 29.99 31.51 1k44 n HIS 53 CO 0.00 0.00 0.00 1.49 0.64 0.00 0.00 176.34 178.47 1k44 h GLU 54 N 0.00 0.52 0.05 -0.41 4.81 -1.23 -2.69 114.58 115.63 1k44 h GLU 54 Ca 0.00 -0.03 -0.16 0.00 -0.13 0.00 0.00 59.36 59.04 1k44 h GLU 54 Cb 1.00 -0.12 0.02 0.00 0.63 0.00 0.00 28.75 30.28 1k44 h GLU 54 CO 0.00 0.34 -0.65 0.78 -0.73 0.00 0.00 179.01 178.76 1k44 h GLY 55 N 0.53 0.39 -4.18 1.92 0.00 -1.87 -3.47 103.07 96.39 1k44 h GLY 55 Ca 0.32 -0.78 -0.62 0.00 0.00 0.00 0.00 47.33 46.25 1k44 h GLY 55 CO -0.10 0.69 -0.89 0.28 0.00 0.00 0.00 176.54 176.51 1k44 n LYS 56 N -4.21 0.09 -0.20 4.80 5.02 -1.01 -4.90 118.16 117.75 1k44 n LYS 56 Ca -0.12 0.03 -0.01 0.00 -2.02 0.00 0.00 58.31 56.20 1k44 n LYS 56 Cb 0.71 -1.09 0.21 0.00 -0.02 0.00 0.00 35.03 34.85 1k44 n LYS 56 CO 0.00 0.00 0.00 -1.35 -0.52 0.00 0.00 177.40 175.53 1k44 h PRO 57 N 0.33 0.96 0.00 1.97 0.11 -1.91 -2.99 132.00 130.47 1k44 h PRO 57 Ca -0.38 -0.11 0.00 0.00 0.11 0.00 0.00 66.00 65.62 1k44 h PRO 57 Cb 1.44 -0.19 0.00 0.00 0.11 0.00 0.00 31.00 32.36 1k44 h PRO 57 CO 0.47 0.71 0.00 0.27 -0.21 0.00 0.00 178.00 179.24 1k44 h PHE 58 N 0.96 0.00 -0.97 0.65 -5.15 -1.91 -3.33 116.94 107.21 1k44 h PHE 58 Ca 0.24 0.00 0.31 0.00 -0.20 0.00 0.00 57.97 58.32 1k44 h PHE 58 Cb 0.04 0.00 -0.17 0.00 0.22 0.00 0.00 35.95 36.04 1k44 h PHE 58 CO 0.01 0.00 0.26 0.35 -2.00 0.00 0.00 178.31 176.93 1k44 h PHE 59 N 0.00 0.37 0.17 6.09 3.04 -1.73 0.12 116.94 125.01 1k44 h PHE 59 Ca 0.00 0.05 -0.00 0.00 3.98 0.00 0.00 57.97 62.00 1k44 h PHE 59 Cb 0.75 -0.00 -0.02 0.00 2.56 0.00 0.00 35.95 39.23 1k44 h PHE 59 CO 0.00 -0.37 -0.27 0.78 -2.02 0.00 0.00 178.31 176.44 1k44 h GLY 60 N 0.08 -1.08 1.35 2.40 0.00 -1.80 -2.06 103.07 101.96 1k44 h GLY 60 Ca 0.67 0.51 0.06 0.00 0.00 0.00 0.00 47.33 48.57 1k44 h GLY 60 CO -0.79 -0.34 0.29 1.48 0.00 0.00 0.00 176.54 177.18 1k44 h SER 61 N -0.46 0.26 -0.41 0.19 4.64 -1.30 -2.43 113.55 114.05 1k44 h SER 61 Ca -0.02 0.00 -0.00 0.00 -0.47 0.00 0.00 61.79 61.30 1k44 h SER 61 Cb 0.42 -0.06 -0.02 0.00 -0.31 0.00 0.00 62.40 62.44 1k44 h SER 61 CO -0.08 0.17 0.25 0.25 -0.87 0.00 0.00 176.83 176.55 1k44 h LEU 62 N 0.30 0.49 -0.83 5.97 5.85 -0.45 -1.62 115.31 125.02 1k44 h LEU 62 Ca 0.19 -0.05 -0.12 0.00 0.84 0.00 0.00 57.88 58.74 1k44 h LEU 62 Cb 0.36 -0.12 -0.01 0.00 0.37 0.00 0.00 40.66 41.25 1k44 h LEU 62 CO -0.04 0.39 -0.46 -0.07 -0.34 0.00 0.00 178.44 177.92 1k44 h LEU 63 N 0.54 0.31 -0.68 2.25 3.38 -0.90 -2.81 115.31 117.40 1k44 h LEU 63 Ca 0.15 -0.14 -0.07 0.00 0.09 0.00 0.00 57.88 57.90 1k44 h LEU 63 Cb -0.01 -0.09 -0.03 0.00 0.09 0.00 0.00 40.66 40.62 1k44 h LEU 63 CO -0.03 0.73 0.14 -0.08 0.09 0.00 0.00 178.44 179.29 1k44 h GLU 64 N 0.24 1.11 0.15 1.13 4.81 -1.18 -2.97 114.58 117.87 1k44 h GLU 64 Ca 0.02 -0.28 -0.01 0.00 -0.13 0.00 0.00 59.36 58.96 1k44 h GLU 64 Cb 0.90 -0.14 0.00 0.00 0.63 0.00 0.00 28.75 30.14 1k44 h GLU 64 CO 0.07 1.00 -0.07 0.35 -0.73 0.00 0.00 179.01 179.63 1k44 h PHE 65 N 1.04 -0.18 0.00 0.92 3.04 -1.20 -1.82 116.94 118.73 1k44 h PHE 65 Ca 0.21 -0.00 0.00 0.00 3.98 0.00 0.00 57.97 62.16 1k44 h PHE 65 Cb 0.41 0.06 0.00 0.00 2.56 0.00 0.00 35.95 38.98 1k44 h PHE 65 CO 0.03 0.16 0.00 1.51 -2.02 0.00 0.00 178.31 178.00 1k44 n ILE 66 N -5.02 1.40 0.26 1.41 0.13 -1.07 -1.15 119.36 115.32 1k44 n ILE 66 Ca -0.09 0.35 0.03 0.00 -1.10 0.00 0.00 62.75 61.94 1k44 n ILE 66 Cb 0.23 -1.29 -0.01 0.00 -0.84 0.00 0.00 39.64 37.72 1k44 n ILE 66 CO 0.00 0.00 0.00 0.41 2.80 0.00 0.00 176.55 179.76 1k44 n THR 67 N -1.40 0.00 0.24 9.51 -1.04 -1.12 -4.55 114.28 115.92 1k44 n THR 67 Ca 0.01 -0.42 0.11 0.00 -2.04 0.00 0.00 64.05 61.71 1k44 n THR 67 Cb 0.03 1.05 0.59 0.00 -1.82 0.00 0.00 70.33 70.18 1k44 n THR 67 CO 0.00 0.00 0.00 0.77 -0.64 0.00 0.00 175.07 175.20 1k44 h SER 68 N 0.47 0.00 -3.41 8.00 4.64 -0.25 -3.46 113.55 119.53 1k44 h SER 68 Ca 0.00 0.00 -0.15 0.00 -0.47 0.00 0.00 61.79 61.17 1k44 h SER 68 Cb 0.18 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 62.24 1k44 h SER 68 CO 0.00 0.18 0.07 0.61 -0.87 0.00 0.00 176.83 176.83 1k44 n GLY 69 N -0.29 1.53 3.82 -0.77 0.00 -1.26 -5.12 105.19 103.10 1k44 n GLY 69 Ca -0.01 -1.42 -0.31 0.00 0.00 0.00 0.00 46.02 44.28 1k44 n GLY 69 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1k44 s PRO 70 N -2.42 2.83 0.19 1.61 0.04 -1.26 -4.59 135.00 131.40 1k44 s PRO 70 Ca 0.22 0.88 0.02 0.00 0.04 0.00 0.00 61.00 62.16 1k44 s PRO 70 Cb -0.03 -1.98 -0.05 0.00 0.04 0.00 0.00 34.50 32.48 1k44 s PRO 70 CO 0.16 -1.15 0.00 0.14 0.04 0.00 0.00 177.00 176.18 1k44 s VAL 71 N -3.08 0.77 -0.19 -0.36 -7.23 -0.29 -3.90 120.40 106.12 1k44 s VAL 71 Ca 0.58 -2.00 -0.02 0.00 -1.81 0.00 0.00 61.98 58.73 1k44 s VAL 71 Cb -0.14 -2.18 -0.01 0.00 0.56 0.00 0.00 36.38 34.61 1k44 s VAL 71 CO 0.55 -0.43 -0.09 -0.69 -0.31 0.00 0.00 175.10 174.13 1k44 s VAL 72 N -3.60 3.13 0.01 1.32 1.01 -0.78 -1.15 120.40 120.34 1k44 s VAL 72 Ca 0.25 -0.59 0.03 0.00 0.00 0.00 0.00 61.98 61.67 1k44 s VAL 72 Cb 0.06 -2.38 -0.04 0.00 0.00 0.00 0.00 36.38 34.02 1k44 s VAL 72 CO 0.05 0.47 -0.04 0.00 0.00 0.00 0.00 175.10 175.59 1k44 s ALA 73 N 1.11 3.14 -0.00 5.51 0.00 0.31 -0.32 121.76 131.51 1k44 s ALA 73 Ca 0.01 -1.00 -0.19 0.00 0.00 0.00 0.00 51.96 50.78 1k44 s ALA 73 Cb -0.15 -1.22 0.04 0.00 0.00 0.00 0.00 23.12 21.79 1k44 s ALA 73 CO -0.02 0.63 0.43 0.00 0.00 0.00 0.00 175.76 176.80 1k44 s ALA 74 N -1.05 -1.08 -0.29 0.00 0.00 -0.17 -0.72 121.76 118.46 1k44 s ALA 74 Ca 0.19 0.53 -0.07 0.00 0.00 0.00 0.00 51.96 52.61 1k44 s ALA 74 Cb -0.11 0.16 0.00 0.00 0.00 0.00 0.00 23.12 23.17 1k44 s ALA 74 CO 0.09 -0.35 0.08 0.42 0.00 0.00 0.00 175.76 176.00 1k44 s ILE 75 N -1.71 4.01 -0.18 0.00 1.01 -0.20 -1.02 121.20 123.11 1k44 s ILE 75 Ca -0.10 -0.62 -0.10 0.00 0.00 0.00 0.00 60.65 59.82 1k44 s ILE 75 Cb -0.03 -3.04 -0.05 0.00 0.01 0.00 0.00 42.46 39.35 1k44 s ILE 75 CO 0.03 0.11 0.16 -0.69 0.00 0.00 0.00 174.94 174.55 1k44 s VAL 76 N 1.52 5.40 0.05 2.92 1.01 -0.47 -0.45 120.40 130.38 1k44 s VAL 76 Ca 0.03 0.26 0.07 0.00 0.00 0.00 0.00 61.98 62.34 1k44 s VAL 76 Cb -0.17 -3.49 -0.03 0.00 0.00 0.00 0.00 36.38 32.70 1k44 s VAL 76 CO 0.03 0.46 -0.19 -0.70 0.00 0.00 0.00 175.10 174.69 1k44 s GLU 77 N 0.16 1.23 0.00 2.72 2.12 -0.09 -1.17 118.70 123.67 1k44 s GLU 77 Ca 0.11 -0.93 0.00 0.00 0.36 0.00 0.00 54.97 54.50 1k44 s GLU 77 Cb -0.12 -1.34 0.00 0.00 0.26 0.00 0.00 34.13 32.93 1k44 s GLU 77 CO -0.00 0.34 0.00 0.41 -0.54 0.00 0.00 175.26 175.47 1k44 n GLY 78 N 1.73 1.09 3.70 -1.50 0.00 -0.75 -1.11 105.19 108.36 1k44 n GLY 78 Ca -0.18 -1.59 -0.42 0.00 0.00 0.00 0.00 46.02 43.83 1k44 n GLY 78 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1k44 s THR 79 N -1.65 2.33 -1.49 2.61 2.01 -1.26 -2.20 115.64 115.99 1k44 s THR 79 Ca 0.00 0.07 0.00 0.00 0.31 0.00 0.00 61.69 62.07 1k44 s THR 79 Cb 0.00 -3.04 0.00 0.00 0.01 0.00 0.00 72.50 69.47 1k44 s THR 79 CO 0.00 0.00 0.00 0.54 -0.69 0.00 0.00 174.62 174.47 1k44 n ARG 80 N 4.86 -1.76 -0.27 4.92 3.00 -1.26 -4.87 116.66 121.29 1k44 n ARG 80 Ca 0.17 0.84 0.08 0.00 -0.01 0.00 0.00 57.85 58.92 1k44 n ARG 80 Cb 0.37 -5.35 0.21 0.00 0.00 0.00 0.00 32.46 27.69 1k44 n ARG 80 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 1k44 h ALA 81 N 0.81 1.06 0.14 7.54 0.00 -1.72 0.88 119.26 127.97 1k44 h ALA 81 Ca -0.36 0.18 -0.01 0.00 0.00 0.00 0.00 54.91 54.72 1k44 h ALA 81 Cb 1.20 0.23 0.00 0.00 0.00 0.00 0.00 17.79 19.22 1k44 h ALA 81 CO 0.46 -0.35 -0.07 0.82 0.00 0.00 0.00 179.25 180.11 1k44 h ILE 82 N 0.28 0.86 -0.24 0.00 2.04 -1.87 -1.03 117.51 117.57 1k44 h ILE 82 Ca 0.45 -0.02 -0.13 0.00 1.00 0.00 0.00 64.86 66.16 1k44 h ILE 82 Cb 0.81 0.87 -0.01 0.00 -0.74 0.00 0.00 36.82 37.75 1k44 h ILE 82 CO -0.54 0.00 -0.41 0.00 0.00 0.00 0.00 178.15 177.21 1k44 h ALA 83 N 0.66 0.84 -0.31 1.87 0.00 -1.80 -2.90 119.26 117.62 1k44 h ALA 83 Ca -0.02 -0.44 -0.02 0.00 0.00 0.00 0.00 54.91 54.43 1k44 h ALA 83 Cb 0.15 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 17.82 1k44 h ALA 83 CO 0.03 0.65 0.12 0.00 0.00 0.00 0.00 179.25 180.05 1k44 h ALA 84 N 1.08 0.41 -0.59 0.00 0.00 -0.67 -0.43 119.26 119.05 1k44 h ALA 84 Ca 0.04 -0.13 -0.04 0.00 0.00 0.00 0.00 54.91 54.77 1k44 h ALA 84 Cb 0.92 -0.12 -0.03 0.00 0.00 0.00 0.00 17.79 18.56 1k44 h ALA 84 CO 0.08 0.02 0.20 0.28 0.00 0.00 0.00 179.25 179.83 1k44 h VAL 85 N 0.35 1.22 -0.45 0.00 2.07 -1.18 -0.19 116.25 118.07 1k44 h VAL 85 Ca 0.10 -0.73 -0.05 0.00 0.82 0.00 0.00 66.70 66.84 1k44 h VAL 85 Cb 0.20 0.55 -0.02 0.00 -1.52 0.00 0.00 31.29 30.50 1k44 h VAL 85 CO -0.01 0.28 0.09 0.03 0.02 0.00 0.00 177.57 177.99 1k44 h ARG 86 N 0.86 0.73 -0.18 1.57 3.08 -1.28 -0.18 114.38 119.00 1k44 h ARG 86 Ca 0.20 -0.19 0.02 0.00 0.07 0.00 0.00 59.98 60.08 1k44 h ARG 86 Cb 0.22 -0.09 -0.02 0.00 0.08 0.00 0.00 29.97 30.16 1k44 h ARG 86 CO -0.01 0.74 0.05 0.37 -1.07 0.00 0.00 179.97 180.05 1k44 h GLN 87 N 0.60 0.12 -0.86 0.04 4.15 -0.65 -1.48 115.11 117.03 1k44 h GLN 87 Ca 0.14 -0.01 0.00 0.00 0.77 0.00 0.00 58.65 59.56 1k44 h GLN 87 Cb 0.35 -0.03 -0.04 0.00 0.21 0.00 0.00 27.48 27.97 1k44 h GLN 87 CO 0.01 0.08 0.55 -0.07 -1.93 0.00 0.00 178.83 177.47 1k44 h LEU 88 N 0.13 1.00 -0.21 -2.39 4.07 -0.80 -3.17 115.31 113.94 1k44 h LEU 88 Ca 0.08 -0.04 -0.16 0.00 0.08 0.00 0.00 57.88 57.83 1k44 h LEU 88 Cb 0.06 -0.25 0.00 0.00 1.08 0.00 0.00 40.66 41.55 1k44 h LEU 88 CO -0.09 0.74 -0.51 0.00 -1.08 0.00 0.00 178.44 177.50 1k44 h ALA 89 N 1.30 0.35 0.00 1.53 0.00 -0.79 -1.20 119.26 120.45 1k44 h ALA 89 Ca 0.31 -0.50 0.00 0.00 0.00 0.00 0.00 54.91 54.72 1k44 h ALA 89 Cb -0.10 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 17.64 1k44 h ALA 89 CO -0.06 0.53 0.00 0.41 0.00 0.00 0.00 179.25 180.13 1k44 n GLY 90 N 0.47 0.28 3.47 0.00 0.00 -0.58 -1.90 105.19 106.94 1k44 n GLY 90 Ca -0.06 -1.78 -0.30 0.00 0.00 0.00 0.00 46.02 43.88 1k44 n GLY 90 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1k44 n GLY 91 N 0.44 -1.73 0.18 -0.02 0.00 -1.26 -4.88 105.19 97.91 1k44 n GLY 91 Ca 0.00 -0.95 -0.07 0.00 0.00 0.00 0.00 46.02 45.01 1k44 n GLY 91 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 1k44 h THR 92 N -2.26 1.03 -3.57 2.61 2.02 -1.95 -3.38 112.91 107.41 1k44 h THR 92 Ca -0.54 -0.17 -0.60 0.00 0.77 0.00 0.00 66.41 65.87 1k44 h THR 92 Cb 1.32 0.50 -0.11 0.00 -1.74 0.00 0.00 68.15 68.12 1k44 h THR 92 CO 0.43 0.09 0.59 -0.62 0.37 0.00 0.00 175.52 176.38 1k44 s ASP 93 N -5.51 6.47 0.65 4.18 -1.08 -1.26 -4.58 116.67 115.54 1k44 s ASP 93 Ca -0.13 0.03 0.38 0.00 -0.52 0.00 0.00 52.55 52.32 1k44 s ASP 93 Cb 0.12 -2.45 2.08 0.00 -1.46 0.00 0.00 42.92 41.21 1k44 s ASP 93 CO 0.72 -1.09 2.17 1.55 0.52 0.00 0.00 175.17 179.04 1k44 h PRO 94 N 9.13 0.00 0.00 4.34 0.13 -1.83 0.83 132.00 144.60 1k44 h PRO 94 Ca -0.24 0.00 -0.28 0.00 -0.87 0.00 0.00 66.00 64.60 1k44 h PRO 94 Cb 1.07 0.00 -0.05 0.00 0.13 0.00 0.00 31.00 32.15 1k44 h PRO 94 CO 1.04 0.00 -2.06 0.28 -0.23 0.00 0.00 178.00 177.03 1k44 n VAL 95 N -2.96 1.07 -0.01 1.56 0.31 -1.26 -4.25 118.33 112.79 1k44 n VAL 95 Ca -0.03 -0.48 0.10 0.00 -0.01 0.00 0.00 64.34 63.92 1k44 n VAL 95 Cb 0.18 -1.00 -0.16 0.00 -0.91 0.00 0.00 33.84 31.95 1k44 n VAL 95 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1k44 n GLN 96 N -2.90 0.66 -0.02 5.55 6.02 -1.18 -4.71 117.38 120.78 1k44 n GLN 96 Ca -0.31 -0.17 -0.03 0.00 -0.01 0.00 0.00 57.00 56.49 1k44 n GLN 96 Cb 0.90 -1.54 -0.03 0.00 1.02 0.00 0.00 30.24 30.58 1k44 n GLN 96 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1k44 n ALA 97 N -2.28 1.89 -2.68 -1.58 0.00 0.13 -5.01 120.51 110.98 1k44 n ALA 97 Ca -0.05 -0.26 -0.41 0.00 0.00 0.00 0.00 53.44 52.71 1k44 n ALA 97 Cb 0.60 0.26 -0.04 0.00 0.00 0.00 0.00 19.45 20.27 1k44 n ALA 97 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1k44 s ALA 98 N -2.11 3.23 0.45 0.00 0.00 -0.32 -4.03 121.76 118.98 1k44 s ALA 98 Ca -0.05 0.40 -0.19 0.00 0.00 0.00 0.00 51.96 52.12 1k44 s ALA 98 Cb 0.02 -3.20 -0.10 0.00 0.00 0.00 0.00 23.12 19.84 1k44 s ALA 98 CO 0.15 -0.17 0.95 0.00 0.00 0.00 0.00 175.76 176.70 1k44 s ALA 99 N 0.85 3.06 0.54 0.00 0.00 -1.26 -4.59 121.76 120.36 1k44 s ALA 99 Ca 0.47 0.31 -0.21 0.00 0.00 0.00 0.00 51.96 52.52 1k44 s ALA 99 Cb -0.20 -3.12 -0.05 0.00 0.00 0.00 0.00 23.12 19.75 1k44 s ALA 99 CO 0.25 0.03 1.30 -2.14 0.00 0.00 0.00 175.76 175.20 1k44 s PRO 100 N -3.44 3.21 0.00 0.00 0.02 -1.26 -2.14 135.00 131.39 1k44 s PRO 100 Ca 0.61 2.09 0.00 0.00 0.02 0.00 0.00 61.00 63.72 1k44 s PRO 100 Cb -0.09 -2.23 0.00 0.00 0.02 0.00 0.00 34.50 32.20 1k44 s PRO 100 CO 0.19 -1.09 0.00 0.41 -0.33 0.00 0.00 177.00 176.18 1k44 n GLY 101 N 0.66 2.49 3.98 0.52 0.00 -1.26 -4.96 105.19 106.62 1k44 n GLY 101 Ca 0.10 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.92 1k44 n GLY 101 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1k44 s THR 102 N -2.62 2.96 0.08 2.61 -4.23 -0.91 -4.91 115.64 108.61 1k44 s THR 102 Ca 0.00 -0.76 -0.23 0.00 -1.18 0.00 0.00 61.69 59.52 1k44 s THR 102 Cb 0.00 -3.07 -0.15 0.00 1.34 0.00 0.00 72.50 70.62 1k44 s THR 102 CO 0.00 -0.04 1.68 0.40 -0.54 0.00 0.00 174.62 176.12 1k44 h ILE 103 N 0.30 1.06 -0.34 2.99 2.04 -1.23 -0.80 117.51 121.53 1k44 h ILE 103 Ca -0.42 -0.16 -0.14 0.00 1.00 0.00 0.00 64.86 65.14 1k44 h ILE 103 Cb 1.29 1.14 -0.01 0.00 -0.74 0.00 0.00 36.82 38.49 1k44 h ILE 103 CO 0.51 0.04 -0.36 0.03 0.00 0.00 0.00 178.15 178.37 1k44 h ARG 104 N -0.04 0.78 -0.63 2.37 3.08 -1.65 -2.01 114.38 116.28 1k44 h ARG 104 Ca 0.01 -0.38 -0.05 0.00 0.07 0.00 0.00 59.98 59.62 1k44 h ARG 104 Cb 0.06 0.00 -0.03 0.00 0.08 0.00 0.00 29.97 30.09 1k44 h ARG 104 CO -0.00 1.01 0.17 0.78 -1.07 0.00 0.00 179.97 180.86 1k44 h GLY 105 N 0.92 1.04 1.61 0.04 0.00 -1.67 -0.71 103.07 104.30 1k44 h GLY 105 Ca 0.06 -0.60 -0.25 0.00 0.00 0.00 0.00 47.33 46.54 1k44 h GLY 105 CO 0.08 0.56 -1.27 -0.55 0.00 0.00 0.00 176.54 175.36 1k44 h ASP 106 N 0.93 0.09 0.00 0.19 3.32 -1.10 -3.42 116.42 116.43 1k44 h ASP 106 Ca 0.20 -0.12 0.00 0.00 0.02 0.00 0.00 57.03 57.13 1k44 h ASP 106 Cb 0.30 -0.03 0.00 0.00 0.22 0.00 0.00 39.33 39.82 1k44 h ASP 106 CO -0.00 1.10 -0.64 0.49 -1.72 0.00 0.00 179.24 178.46 1k44 n PHE 107 N -3.31 0.00 -4.16 4.55 3.72 -0.76 -5.07 117.46 112.43 1k44 n PHE 107 Ca -0.07 0.00 -0.23 0.00 -0.05 0.00 0.00 57.45 57.09 1k44 n PHE 107 Cb 0.99 -0.03 -0.06 0.00 -0.94 0.00 0.00 39.48 39.44 1k44 n PHE 107 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1k44 s ALA 108 N -1.73 3.44 0.00 4.37 0.00 -0.28 -5.04 121.76 122.52 1k44 s ALA 108 Ca -0.00 -1.43 0.00 0.00 0.00 0.00 0.00 51.96 50.52 1k44 s ALA 108 Cb 0.02 -1.15 0.00 0.00 0.00 0.00 0.00 23.12 21.99 1k44 s ALA 108 CO 0.10 0.32 0.00 1.28 0.00 0.00 0.00 175.76 177.47 1k44 n LEU 109 N -0.85 2.16 -4.54 0.00 4.32 -1.26 -4.63 117.00 112.20 1k44 n LEU 109 Ca -0.08 0.00 -0.27 0.00 -0.02 0.00 0.00 56.01 55.64 1k44 n LEU 109 Cb 0.57 0.00 -0.10 0.00 -1.62 0.00 0.00 43.42 42.27 1k44 n LEU 109 CO 0.42 0.36 -0.44 -1.61 -1.22 0.00 0.00 177.39 174.90 1k44 s GLU 110 N -1.99 1.95 0.28 3.23 2.02 -1.26 -4.44 118.70 118.48 1k44 s GLU 110 Ca 0.00 -1.27 -0.00 0.00 0.02 0.00 0.00 54.97 53.72 1k44 s GLU 110 Cb 0.00 -2.12 0.40 0.00 0.10 0.00 0.00 34.13 32.50 1k44 s GLU 110 CO 0.00 0.44 1.78 1.15 0.02 0.00 0.00 175.26 178.66 1k44 h THR 111 N 2.98 1.23 -0.73 3.63 2.02 -1.97 -2.85 112.91 117.23 1k44 h THR 111 Ca -0.47 -0.96 0.06 0.00 0.77 0.00 0.00 66.41 65.80 1k44 h THR 111 Cb 1.20 0.90 -0.06 0.00 -1.74 0.00 0.00 68.15 68.45 1k44 h THR 111 CO 0.52 0.34 0.43 1.56 0.37 0.00 0.00 175.52 178.74 1k44 h GLN 112 N 0.68 0.77 -2.45 6.66 7.50 -1.96 -3.17 115.11 123.14 1k44 h GLN 112 Ca 0.14 -0.05 -0.68 0.00 0.50 0.00 0.00 58.65 58.56 1k44 h GLN 112 Cb 0.43 -0.17 -0.37 0.00 0.05 0.00 0.00 27.48 27.42 1k44 h GLN 112 CO 0.02 0.51 -0.05 1.19 -1.50 0.00 0.00 178.83 178.99 1k44 n PHE 113 N -4.72 3.14 -1.20 2.96 3.72 -1.08 -4.85 117.46 115.43 1k44 n PHE 113 Ca 0.10 -3.54 -0.19 0.00 -0.05 0.00 0.00 57.45 53.77 1k44 n PHE 113 Cb 0.17 -0.82 0.21 0.00 -0.94 0.00 0.00 39.48 38.09 1k44 n PHE 113 CO 0.00 0.00 0.00 0.27 -0.05 0.00 0.00 176.76 176.98 1k44 n ASN 114 N 0.93 3.91 0.00 4.37 0.23 -1.20 -4.53 115.26 118.98 1k44 n ASN 114 Ca 0.29 -3.54 0.00 0.00 -0.53 0.00 0.00 54.58 50.80 1k44 n ASN 114 Cb 0.38 -0.81 0.00 0.00 -2.08 0.00 0.00 39.78 37.27 1k44 n ASN 114 CO 0.00 0.00 0.00 0.18 -0.93 0.00 0.00 177.26 176.51 1k44 n LEU 115 N -0.93 0.00 -4.28 -4.53 4.77 -1.26 -4.80 117.00 105.97 1k44 n LEU 115 Ca 0.54 0.00 -0.15 0.00 -0.03 0.00 0.00 56.01 56.37 1k44 n LEU 115 Cb 1.58 0.00 -0.10 0.00 -2.33 0.00 0.00 43.42 42.57 1k44 n LEU 115 CO 0.55 0.00 -0.28 0.54 -1.33 0.00 0.00 177.39 176.87 1k44 s VAL 116 N 0.00 0.54 -0.00 4.08 0.11 -1.26 -0.78 120.40 123.09 1k44 s VAL 116 Ca 0.00 -1.99 -0.01 0.00 -2.93 0.00 0.00 61.98 57.05 1k44 s VAL 116 Cb 0.00 -2.43 -0.00 0.00 -1.53 0.00 0.00 36.38 32.42 1k44 s VAL 116 CO 0.00 -0.18 0.01 -2.28 -3.33 0.00 0.00 175.10 169.33 1k44 s HIS 117 N -3.77 0.01 0.02 1.54 2.46 -0.07 -4.92 115.29 110.57 1k44 s HIS 117 Ca 0.33 -0.02 0.02 0.00 0.47 0.00 0.00 55.06 55.86 1k44 s HIS 117 Cb 0.07 -0.02 -0.02 0.00 -0.13 0.00 0.00 32.58 32.49 1k44 s HIS 117 CO 0.10 -0.03 -0.07 0.20 -2.47 0.00 0.00 174.74 172.46 1k44 s GLY 118 N -0.17 0.43 0.30 1.59 0.00 -1.26 -1.21 107.32 107.01 1k44 s GLY 118 Ca -0.02 -0.54 -0.30 0.00 0.00 0.00 0.00 44.72 43.86 1k44 s GLY 118 CO -0.00 -0.55 1.55 -0.56 0.00 0.00 0.00 173.10 173.54 1k44 s SER 119 N -0.90 6.43 0.00 1.64 0.01 -1.04 -4.90 113.70 114.93 1k44 s SER 119 Ca -0.04 2.91 0.29 0.00 1.31 0.00 0.00 55.95 60.42 1k44 s SER 119 Cb -0.06 -2.64 1.18 0.00 0.21 0.00 0.00 66.02 64.70 1k44 s SER 119 CO 0.00 -0.86 1.85 -0.90 0.41 0.00 0.00 173.24 173.74 1k44 n ASP 120 N 1.96 0.24 -3.67 2.44 5.68 -1.26 -4.87 116.55 117.08 1k44 n ASP 120 Ca 0.07 -0.12 -0.05 0.00 -0.50 0.00 0.00 54.79 54.19 1k44 n ASP 120 Cb 0.38 -0.19 -0.02 0.00 -1.14 0.00 0.00 41.12 40.15 1k44 n ASP 120 CO 0.00 0.00 0.00 -0.94 -1.33 0.00 0.00 177.20 174.93 1k44 s SER 121 N -2.73 -0.25 0.17 -1.12 1.04 -1.26 -5.00 113.70 104.55 1k44 s SER 121 Ca 0.22 -0.27 -0.14 0.00 0.48 0.00 0.00 55.95 56.24 1k44 s SER 121 Cb 0.19 0.46 0.12 0.00 0.10 0.00 0.00 66.02 66.90 1k44 s SER 121 CO 0.52 -0.83 1.77 0.00 0.98 0.00 0.00 173.24 175.69 1k44 h ALA 122 N 2.00 0.59 -0.49 5.32 0.00 -1.95 0.45 119.26 125.18 1k44 h ALA 122 Ca -0.24 0.03 -0.00 0.00 0.00 0.00 0.00 54.91 54.70 1k44 h ALA 122 Cb 1.24 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 18.97 1k44 h ALA 122 CO 0.28 -0.15 0.30 1.49 0.00 0.00 0.00 179.25 181.17 1k44 h GLU 123 N 0.43 0.66 -0.43 0.00 4.81 -2.00 -2.17 114.58 115.88 1k44 h GLU 123 Ca 0.21 -0.05 -0.09 0.00 -0.13 0.00 0.00 59.36 59.29 1k44 h GLU 123 Cb 0.15 -0.14 -0.02 0.00 0.63 0.00 0.00 28.75 29.37 1k44 h GLU 123 CO -0.17 0.47 -0.11 1.03 -0.73 0.00 0.00 179.01 179.50 1k44 h SER 124 N 0.65 0.76 -0.27 1.04 0.87 -1.76 -3.03 113.55 111.82 1k44 h SER 124 Ca 0.18 -0.23 -0.02 0.00 -1.23 0.00 0.00 61.79 60.49 1k44 h SER 124 Cb -0.03 -0.21 -0.01 0.00 -0.44 0.00 0.00 62.40 61.71 1k44 h SER 124 CO -0.03 0.90 0.10 0.00 -0.53 0.00 0.00 176.83 177.27 1k44 h ALA 125 N 1.17 0.35 -0.45 6.23 0.00 0.29 -1.34 119.26 125.52 1k44 h ALA 125 Ca 0.12 -0.13 0.05 0.00 0.00 0.00 0.00 54.91 54.95 1k44 h ALA 125 Cb 0.59 -0.11 -0.05 0.00 0.00 0.00 0.00 17.79 18.23 1k44 h ALA 125 CO 0.04 -0.04 0.16 1.96 0.00 0.00 0.00 179.25 181.37 1k44 h GLN 126 N 0.28 0.33 -0.13 0.00 4.20 -1.35 0.94 115.11 119.38 1k44 h GLN 126 Ca 0.09 -0.02 -0.01 0.00 0.06 0.00 0.00 58.65 58.77 1k44 h GLN 126 Cb 0.20 -0.07 -0.01 0.00 0.30 0.00 0.00 27.48 27.90 1k44 h GLN 126 CO -0.01 0.22 0.06 -0.09 -0.67 0.00 0.00 178.83 178.34 1k44 h ARG 127 N 0.34 0.19 -0.50 1.46 2.43 -1.44 -2.15 114.38 114.71 1k44 h ARG 127 Ca 0.21 -0.03 -0.07 0.00 -0.81 0.00 0.00 59.98 59.28 1k44 h ARG 127 Cb 0.19 -0.03 -0.02 0.00 -0.42 0.00 0.00 29.97 29.69 1k44 h ARG 127 CO -0.20 0.25 0.04 0.93 -1.51 0.00 0.00 179.97 179.48 1k44 h GLU 128 N 0.08 0.86 -0.35 0.20 5.08 -0.93 -1.81 114.58 117.72 1k44 h GLU 128 Ca 0.05 -0.25 -0.04 0.00 -1.00 0.00 0.00 59.36 58.11 1k44 h GLU 128 Cb 0.13 -0.09 -0.01 0.00 0.50 0.00 0.00 28.75 29.27 1k44 h GLU 128 CO -0.01 0.88 0.08 0.82 -1.00 0.00 0.00 179.01 179.78 1k44 h ILE 129 N 0.73 1.23 -1.00 3.13 2.04 -0.81 -0.42 117.51 122.41 1k44 h ILE 129 Ca 0.15 -0.78 0.02 0.00 1.00 0.00 0.00 64.86 65.24 1k44 h ILE 129 Cb 0.46 1.07 -0.05 0.00 -0.74 0.00 0.00 36.82 37.56 1k44 h ILE 129 CO 0.02 0.26 0.66 0.00 0.00 0.00 0.00 178.15 179.09 1k44 h ALA 130 N 0.92 1.30 -0.15 1.87 0.00 -1.34 0.57 119.26 122.43 1k44 h ALA 130 Ca 0.11 -0.06 -0.03 0.00 0.00 0.00 0.00 54.91 54.93 1k44 h ALA 130 Cb 0.32 -0.39 -0.01 0.00 0.00 0.00 0.00 17.79 17.71 1k44 h ALA 130 CO 0.00 0.64 -0.01 1.25 0.00 0.00 0.00 179.25 181.13 1k44 h LEU 131 N 1.34 0.27 0.00 0.00 5.85 -0.99 -2.61 115.31 119.16 1k44 h LEU 131 Ca 0.38 -0.32 -0.24 0.00 0.84 0.00 0.00 57.88 58.53 1k44 h LEU 131 Cb -0.12 -0.07 -0.04 0.00 0.37 0.00 0.00 40.66 40.80 1k44 h LEU 131 CO -0.09 0.52 -1.33 -0.50 -0.34 0.00 0.00 178.44 176.70 1k44 h TRP 132 N 0.00 0.00 -2.15 1.25 4.06 -0.85 -3.39 115.95 114.87 1k44 h TRP 132 Ca 0.04 0.00 -0.56 0.00 2.06 0.00 0.00 58.89 60.43 1k44 h TRP 132 Cb 0.39 0.00 -0.41 0.00 -1.00 0.00 0.00 29.16 28.14 1k44 h TRP 132 CO 0.04 0.95 -0.83 1.19 -3.56 0.00 0.00 178.44 176.22 1k44 n PHE 133 N -3.17 2.38 -1.66 0.49 3.72 0.20 -5.09 117.46 114.34 1k44 n PHE 133 Ca -0.08 -3.93 -0.54 0.00 -0.05 0.00 0.00 57.45 52.84 1k44 n PHE 133 Cb 0.98 -0.47 -0.06 0.00 -0.94 0.00 0.00 39.48 38.98 1k44 n PHE 133 CO 0.00 0.00 0.00 -0.35 -0.05 0.00 0.00 176.76 176.36 1k44 n PRO 134 N 0.39 1.21 -1.90 -1.08 -0.04 -0.98 -3.37 135.00 129.23 1k44 n PRO 134 Ca 0.28 0.44 -0.00 0.00 -0.04 0.00 0.00 63.50 64.18 1k44 n PRO 134 Cb 0.48 -2.11 0.00 0.00 -0.04 0.00 0.00 33.50 31.83 1k44 n PRO 134 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1k44 n GLY 135 N 3.45 -0.59 0.00 0.55 0.00 -1.26 -5.10 105.19 102.23 1k44 n GLY 135 Ca 0.23 0.02 0.00 0.00 0.00 0.00 0.00 46.02 46.26 1k44 n GLY 135 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32