#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 2.25 0.04 -2.82 -1.05 -0.99 -4.82 118.70 111.30 1k44 s GLU 3 Ca 0.00 -1.67 0.03 0.00 -0.15 0.00 0.00 54.97 53.17 1k44 s GLU 3 Cb 0.00 -2.63 -0.02 0.00 -0.44 0.00 0.00 34.13 31.03 1k44 s GLU 3 CO 0.00 -0.93 -0.08 1.03 0.95 0.00 0.00 175.26 176.23 1k44 s ARG 4 N -4.71 0.56 0.07 -4.83 0.52 -1.26 -1.88 118.95 107.43 1k44 s ARG 4 Ca 0.63 -0.71 -0.05 0.00 -0.52 0.00 0.00 55.73 55.07 1k44 s ARG 4 Cb -0.05 -0.38 -0.02 0.00 0.52 0.00 0.00 34.95 35.02 1k44 s ARG 4 CO 0.40 0.08 0.10 -0.08 0.02 0.00 0.00 175.30 175.81 1k44 s THR 5 N -1.20 0.18 -0.15 0.02 -1.32 -0.30 -4.74 115.64 108.13 1k44 s THR 5 Ca -0.07 -1.44 -0.08 0.00 -1.21 0.00 0.00 61.69 58.89 1k44 s THR 5 Cb -0.09 -1.41 -0.04 0.00 -1.51 0.00 0.00 72.50 69.45 1k44 s THR 5 CO 0.01 -0.80 0.14 -0.22 -2.21 0.00 0.00 174.62 171.54 1k44 s LEU 6 N -2.87 4.32 -0.07 9.08 2.96 -1.26 -1.31 118.68 129.53 1k44 s LEU 6 Ca 0.06 0.38 0.04 0.00 -0.22 0.00 0.00 54.13 54.38 1k44 s LEU 6 Cb 0.06 -2.08 0.00 0.00 0.50 0.00 0.00 46.19 44.68 1k44 s LEU 6 CO -0.10 0.33 -0.18 -0.69 -1.32 0.00 0.00 176.35 174.38 1k44 s VAL 7 N -0.53 1.54 -0.08 1.68 1.01 -0.02 -2.53 120.40 121.47 1k44 s VAL 7 Ca 0.12 -0.74 0.04 0.00 0.00 0.00 0.00 61.98 61.41 1k44 s VAL 7 Cb -0.12 -1.34 -0.00 0.00 0.00 0.00 0.00 36.38 34.92 1k44 s VAL 7 CO 0.02 0.44 -0.21 -0.76 0.00 0.00 0.00 175.10 174.59 1k44 s LEU 8 N 0.31 1.98 -0.38 3.92 1.43 -0.45 -0.89 118.68 124.60 1k44 s LEU 8 Ca -0.11 -0.48 -0.10 0.00 -1.03 0.00 0.00 54.13 52.41 1k44 s LEU 8 Cb -0.15 -1.24 0.04 0.00 0.03 0.00 0.00 46.19 44.88 1k44 s LEU 8 CO 0.05 0.15 0.21 -0.63 0.23 0.00 0.00 176.35 176.36 1k44 s ILE 9 N 0.25 4.44 0.98 -0.59 1.01 0.42 -1.01 121.20 126.70 1k44 s ILE 9 Ca -0.13 -1.02 -0.12 0.00 0.00 0.00 0.00 60.65 59.39 1k44 s ILE 9 Cb -0.16 -3.54 0.18 0.00 0.01 0.00 0.00 42.46 38.95 1k44 s ILE 9 CO 0.06 -0.30 1.08 -0.54 0.00 0.00 0.00 174.94 175.24 1k44 s LYS 10 N 1.51 0.55 0.33 2.79 1.02 0.01 -1.78 119.74 124.17 1k44 s LYS 10 Ca 0.02 0.73 0.10 0.00 0.02 0.00 0.00 55.97 56.84 1k44 s LYS 10 Cb -0.20 -1.73 0.88 0.00 -0.52 0.00 0.00 37.83 36.25 1k44 s LYS 10 CO 0.05 -2.70 1.75 -1.35 -0.92 0.00 0.00 175.35 172.18 1k44 h PRO 11 N -1.88 0.59 -0.11 -1.68 0.11 -1.87 0.11 132.00 127.26 1k44 h PRO 11 Ca -0.53 -0.04 -0.08 0.00 0.11 0.00 0.00 66.00 65.46 1k44 h PRO 11 Cb 1.31 -0.13 -0.01 0.00 0.11 0.00 0.00 31.00 32.27 1k44 h PRO 11 CO 0.54 0.39 -0.29 0.38 -0.21 0.00 0.00 178.00 178.81 1k44 h ASP 12 N 0.61 0.20 0.07 -2.05 2.03 -1.90 0.43 116.42 115.81 1k44 h ASP 12 Ca 0.61 -0.06 -0.13 0.00 -0.73 0.00 0.00 57.03 56.72 1k44 h ASP 12 Cb 1.16 -0.05 -0.01 0.00 -0.83 0.00 0.00 39.33 39.60 1k44 h ASP 12 CO -0.41 0.50 -0.44 1.23 -1.03 0.00 0.00 179.24 179.08 1k44 h GLY 13 N 1.01 0.49 0.82 7.15 0.00 -0.98 -2.25 103.07 109.32 1k44 h GLY 13 Ca 0.03 -0.51 -0.15 0.00 0.00 0.00 0.00 47.33 46.70 1k44 h GLY 13 CO 0.04 0.46 -0.53 -2.22 0.00 0.00 0.00 176.54 174.29 1k44 h ILE 14 N 0.37 1.40 0.00 2.60 2.04 -0.98 -2.15 117.51 120.79 1k44 h ILE 14 Ca 0.03 -1.93 -0.02 0.00 1.00 0.00 0.00 64.86 63.94 1k44 h ILE 14 Cb 0.93 2.38 -0.00 0.00 -0.74 0.00 0.00 36.82 39.38 1k44 h ILE 14 CO 0.08 0.57 -0.09 -0.08 0.00 0.00 0.00 178.15 178.63 1k44 h GLU 15 N 0.00 0.00 -0.38 2.37 4.81 -0.88 -1.10 114.58 119.41 1k44 h GLU 15 Ca -0.05 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.18 1k44 h GLU 15 Cb 1.21 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.59 1k44 h GLU 15 CO 0.11 0.09 0.00 0.54 -0.73 0.00 0.00 179.01 179.02 1k44 n ARG 16 N -4.33 2.00 -3.50 1.92 1.74 -0.85 -4.96 116.66 108.68 1k44 n ARG 16 Ca -0.03 -1.54 -0.20 0.00 -0.77 0.00 0.00 57.85 55.31 1k44 n ARG 16 Cb 0.17 -1.37 0.06 0.00 -1.02 0.00 0.00 32.46 30.29 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 0.75 -3.75 -0.08 5.56 6.02 -0.42 -4.93 117.38 120.53 1k44 n GLN 17 Ca 0.16 0.72 0.07 0.00 -0.01 0.00 0.00 57.00 57.93 1k44 n GLN 17 Cb 0.39 -5.34 0.11 0.00 1.02 0.00 0.00 30.24 26.42 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 -3.90 2.38 0.27 1.08 4.77 -0.82 -4.78 117.00 116.01 1k44 n LEU 18 Ca -0.19 -2.71 -0.16 0.00 -0.03 0.00 0.00 56.01 52.92 1k44 n LEU 18 Cb 0.64 -0.30 -0.08 0.00 -2.33 0.00 0.00 43.42 41.35 1k44 n LEU 18 CO 0.64 0.64 0.66 0.40 -1.33 0.00 0.00 177.39 178.40 1k44 h ILE 19 N 0.21 0.36 -0.63 -0.08 2.04 -1.90 -1.05 117.51 116.47 1k44 h ILE 19 Ca 0.00 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 65.85 1k44 h ILE 19 Cb 0.87 0.36 -0.03 0.00 -0.74 0.00 0.00 36.82 37.28 1k44 h ILE 19 CO 0.02 0.00 0.34 1.23 0.00 0.00 0.00 178.15 179.74 1k44 h GLY 20 N -0.75 0.95 0.64 5.37 0.00 -1.97 -1.73 103.07 105.58 1k44 h GLY 20 Ca -0.05 -0.44 0.03 0.00 0.00 0.00 0.00 47.33 46.87 1k44 h GLY 20 CO 0.04 0.42 -0.11 -2.09 0.00 0.00 0.00 176.54 174.79 1k44 h GLU 21 N 0.86 -0.15 -0.62 4.80 4.57 -1.85 0.17 114.58 122.37 1k44 h GLU 21 Ca 0.22 0.01 -0.01 0.00 -1.18 0.00 0.00 59.36 58.41 1k44 h GLU 21 Cb 0.05 0.03 -0.03 0.00 -0.16 0.00 0.00 28.75 28.65 1k44 h GLU 21 CO -0.03 -0.10 0.37 0.82 -1.18 0.00 0.00 179.01 178.88 1k44 h ILE 22 N -0.15 1.19 -0.49 2.32 2.04 -1.05 -2.26 117.51 119.10 1k44 h ILE 22 Ca 0.06 -0.43 -0.11 0.00 1.00 0.00 0.00 64.86 65.39 1k44 h ILE 22 Cb 0.24 0.34 -0.02 0.00 -0.74 0.00 0.00 36.82 36.65 1k44 h ILE 22 CO -0.16 0.19 -0.12 0.40 0.00 0.00 0.00 178.15 178.47 1k44 h ILE 23 N 0.84 1.27 -0.54 -0.67 2.04 -1.03 -2.92 117.51 116.50 1k44 h ILE 23 Ca 0.22 -1.26 0.07 0.00 1.00 0.00 0.00 64.86 64.90 1k44 h ILE 23 Cb -0.01 1.06 -0.06 0.00 -0.74 0.00 0.00 36.82 37.07 1k44 h ILE 23 CO -0.04 0.44 0.21 0.28 0.00 0.00 0.00 178.15 179.03 1k44 h SER 24 N 0.81 0.22 -0.66 1.72 0.02 -0.39 0.49 113.55 115.76 1k44 h SER 24 Ca 0.12 0.06 0.02 0.00 -0.84 0.00 0.00 61.79 61.16 1k44 h SER 24 Cb 0.68 0.04 -0.03 0.00 0.14 0.00 0.00 62.40 63.22 1k44 h SER 24 CO 0.05 0.15 0.43 0.03 -1.14 0.00 0.00 176.83 176.35 1k44 h ARG 25 N 0.40 0.82 -0.20 3.45 3.08 -1.30 0.19 114.38 120.81 1k44 h ARG 25 Ca 0.26 -0.05 -0.13 0.00 0.07 0.00 0.00 59.98 60.14 1k44 h ARG 25 Cb 0.28 -0.18 0.00 0.00 0.08 0.00 0.00 29.97 30.15 1k44 h ARG 25 CO -0.26 0.54 -0.37 0.82 -1.07 0.00 0.00 179.97 179.64 1k44 h ILE 26 N 0.84 1.33 -0.37 2.04 2.04 -1.08 -2.75 117.51 119.57 1k44 h ILE 26 Ca 0.25 -1.59 -0.03 0.00 1.00 0.00 0.00 64.86 64.49 1k44 h ILE 26 Cb -0.03 1.85 -0.02 0.00 -0.74 0.00 0.00 36.82 37.88 1k44 h ILE 26 CO -0.06 0.49 0.10 -0.33 0.00 0.00 0.00 178.15 178.35 1k44 h GLU 27 N 0.28 0.58 0.00 2.37 5.08 -0.24 -2.78 114.58 119.88 1k44 h GLU 27 Ca 0.01 -0.13 0.00 0.00 -1.00 0.00 0.00 59.36 58.24 1k44 h GLU 27 Cb 0.96 -0.08 0.00 0.00 0.50 0.00 0.00 28.75 30.13 1k44 h GLU 27 CO 0.08 0.61 0.00 0.07 -1.00 0.00 0.00 179.01 178.77 1k44 h ARG 28 N 0.45 0.00 0.00 2.33 0.11 -0.71 -1.62 114.38 114.94 1k44 h ARG 28 Ca 0.12 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.20 1k44 h ARG 28 Cb 0.28 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.36 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 -1.21 -3.46 116.57 113.61 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 0.48 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 32.11 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 0.60 0.76 3.91 5.01 0.00 -0.61 -5.10 105.19 109.76 1k44 n GLY 30 Ca 0.03 0.00 -0.27 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 3.69 0.06 0.99 1.43 -1.13 -4.92 118.68 118.80 1k44 s LEU 31 Ca 0.00 0.89 0.08 0.00 -1.03 0.00 0.00 54.13 54.07 1k44 s LEU 31 Cb 0.00 -3.83 -0.03 0.00 0.03 0.00 0.00 46.19 42.36 1k44 s LEU 31 CO 0.00 -0.53 -0.20 0.42 0.23 0.00 0.00 176.35 176.27 1k44 s THR 32 N -2.65 2.64 -0.49 5.49 -4.23 -0.22 -4.39 115.64 111.79 1k44 s THR 32 Ca 0.47 -1.31 -0.22 0.00 -1.18 0.00 0.00 61.69 59.45 1k44 s THR 32 Cb -0.10 -2.12 0.04 0.00 1.34 0.00 0.00 72.50 71.66 1k44 s THR 32 CO 0.43 0.29 0.77 -0.63 -0.54 0.00 0.00 174.62 174.93 1k44 s ILE 33 N -0.94 4.66 -0.05 2.99 1.09 -1.26 -0.85 121.20 126.84 1k44 s ILE 33 Ca 0.15 0.11 0.13 0.00 -1.10 0.00 0.00 60.65 59.93 1k44 s ILE 33 Cb -0.10 -4.36 -0.14 0.00 -1.06 0.00 0.00 42.46 36.80 1k44 s ILE 33 CO 0.05 -0.83 1.02 0.00 -0.10 0.00 0.00 174.94 175.08 1k44 h ALA 34 N 9.06 0.61 -2.93 9.38 0.00 -1.12 -3.47 119.26 130.79 1k44 h ALA 34 Ca -0.26 -0.95 -0.15 0.00 0.00 0.00 0.00 54.91 53.55 1k44 h ALA 34 Cb 1.09 0.15 -0.24 0.00 0.00 0.00 0.00 17.79 18.79 1k44 h ALA 34 CO 0.99 1.13 -0.37 0.00 0.00 0.00 0.00 179.25 180.99 1k44 s ALA 35 N -2.79 -0.70 -0.15 0.00 0.00 -1.17 -4.91 121.76 112.03 1k44 s ALA 35 Ca -0.01 0.67 -0.07 0.00 0.00 0.00 0.00 51.96 52.54 1k44 s ALA 35 Cb 0.09 -0.34 0.06 0.00 0.00 0.00 0.00 23.12 22.93 1k44 s ALA 35 CO 0.80 -0.16 0.36 -1.17 0.00 0.00 0.00 175.76 175.59 1k44 s LEU 36 N -0.20 -0.08 -0.24 0.00 2.96 -1.26 -1.28 118.68 118.58 1k44 s LEU 36 Ca -0.03 0.79 -0.15 0.00 -0.22 0.00 0.00 54.13 54.51 1k44 s LEU 36 Cb -0.03 1.14 0.07 0.00 0.50 0.00 0.00 46.19 47.87 1k44 s LEU 36 CO 0.01 -0.20 0.60 -1.58 -1.32 0.00 0.00 176.35 173.86 1k44 s GLN 37 N 1.65 0.62 -0.12 1.98 0.74 -0.11 -5.00 119.66 119.43 1k44 s GLN 37 Ca -0.07 1.02 -0.17 0.00 0.05 0.00 0.00 55.36 56.19 1k44 s GLN 37 Cb -0.10 0.14 -0.04 0.00 1.10 0.00 0.00 33.01 34.11 1k44 s GLN 37 CO -0.11 -0.14 0.42 -1.17 -0.55 0.00 0.00 175.29 173.74 1k44 s LEU 38 N 1.26 4.29 0.14 3.68 2.96 -1.26 -0.83 118.68 128.92 1k44 s LEU 38 Ca -0.08 0.75 -0.24 0.00 -0.22 0.00 0.00 54.13 54.34 1k44 s LEU 38 Cb -0.06 -2.60 0.07 0.00 0.50 0.00 0.00 46.19 44.10 1k44 s LEU 38 CO -0.13 0.06 0.74 0.00 -1.32 0.00 0.00 176.35 175.70 1k44 s ARG 39 N 0.39 1.26 0.37 1.98 1.04 -0.35 -4.99 118.95 118.66 1k44 s ARG 39 Ca 0.23 -0.56 -0.10 0.00 -1.04 0.00 0.00 55.73 54.26 1k44 s ARG 39 Cb -0.15 0.52 -0.07 0.00 -2.04 0.00 0.00 34.95 33.22 1k44 s ARG 39 CO 0.09 -0.56 0.73 0.95 -0.04 0.00 0.00 175.30 176.46 1k44 s THR 40 N -3.57 4.81 -0.19 4.99 -4.23 -1.26 -1.17 115.64 115.01 1k44 s THR 40 Ca 0.05 0.57 -0.06 0.00 -1.18 0.00 0.00 61.69 61.07 1k44 s THR 40 Cb -0.02 -3.71 -0.03 0.00 1.34 0.00 0.00 72.50 70.07 1k44 s THR 40 CO -0.06 -0.44 0.03 -0.69 -0.54 0.00 0.00 174.62 172.92 1k44 s VAL 41 N -2.27 4.31 0.27 2.29 1.01 -1.26 -4.94 120.40 119.81 1k44 s VAL 41 Ca 0.50 -0.20 -0.29 0.00 0.00 0.00 0.00 61.98 62.00 1k44 s VAL 41 Cb -0.10 -2.95 -0.09 0.00 0.00 0.00 0.00 36.38 33.24 1k44 s VAL 41 CO 0.29 0.44 0.97 -0.94 0.00 0.00 0.00 175.10 175.86 1k44 s SER 42 N 0.76 7.48 0.51 3.32 1.04 -1.26 -4.73 113.70 120.82 1k44 s SER 42 Ca 0.02 1.97 0.25 0.00 0.48 0.00 0.00 55.95 58.66 1k44 s SER 42 Cb -0.14 -2.60 1.35 0.00 0.10 0.00 0.00 66.02 64.72 1k44 s SER 42 CO 0.02 0.03 1.96 0.00 0.98 0.00 0.00 173.24 176.23 1k44 h ALA 43 N 3.80 2.49 -0.26 5.32 0.00 -1.96 0.60 119.26 129.25 1k44 h ALA 43 Ca -0.46 -0.02 -0.08 0.00 0.00 0.00 0.00 54.91 54.36 1k44 h ALA 43 Cb 1.20 0.03 -0.01 0.00 0.00 0.00 0.00 17.79 19.00 1k44 h ALA 43 CO 0.67 -0.68 -0.18 0.93 0.00 0.00 0.00 179.25 179.99 1k44 h GLU 44 N 0.08 0.46 0.14 0.00 5.08 -2.00 -1.13 114.58 117.21 1k44 h GLU 44 Ca 0.31 -0.14 -0.30 0.00 -1.00 0.00 0.00 59.36 58.23 1k44 h GLU 44 Cb 1.12 -0.04 0.00 0.00 0.50 0.00 0.00 28.75 30.34 1k44 h GLU 44 CO -0.03 0.62 -1.39 1.25 -1.00 0.00 0.00 179.01 178.46 1k44 h LEU 45 N 0.42 0.46 -1.12 1.33 5.85 -0.28 -3.26 115.31 118.71 1k44 h LEU 45 Ca 0.07 -0.55 -0.09 0.00 0.84 0.00 0.00 57.88 58.15 1k44 h LEU 45 Cb 0.55 -0.15 -0.01 0.00 0.37 0.00 0.00 40.66 41.42 1k44 h LEU 45 CO 0.04 1.44 -0.44 0.00 -0.34 0.00 0.00 178.44 179.14 1k44 h ALA 46 N 0.49 1.28 0.00 1.25 0.00 -0.73 -0.41 119.26 121.14 1k44 h ALA 46 Ca -0.19 -0.40 -0.12 0.00 0.00 0.00 0.00 54.91 54.20 1k44 h ALA 46 Cb 2.02 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 19.72 1k44 h ALA 46 CO 0.20 0.55 -0.56 0.77 0.00 0.00 0.00 179.25 180.20 1k44 h SER 47 N 0.00 0.00 0.59 0.00 0.02 -1.30 -0.62 113.55 112.24 1k44 h SER 47 Ca -0.00 0.00 -0.28 0.00 -0.84 0.00 0.00 61.79 60.67 1k44 h SER 47 Cb 0.77 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 63.30 1k44 h SER 47 CO 0.06 0.56 -1.42 1.56 -1.14 0.00 0.00 176.83 176.45 1k44 h GLN 48 N 0.00 0.15 -0.14 3.45 4.20 -1.52 -1.85 115.11 119.40 1k44 h GLN 48 Ca -0.01 -0.26 -0.20 0.00 0.06 0.00 0.00 58.65 58.24 1k44 h GLN 48 Cb 1.04 0.10 0.00 0.00 0.30 0.00 0.00 27.48 28.92 1k44 h GLN 48 CO 0.07 1.00 -0.71 1.25 -0.67 0.00 0.00 178.83 179.77 1k44 h HIS 49 N 0.04 0.84 -0.60 2.96 2.76 -0.98 -3.13 115.15 117.05 1k44 h HIS 49 Ca -0.19 -0.36 -0.15 0.00 -2.20 0.00 0.00 60.37 57.47 1k44 h HIS 49 Cb 1.96 -0.14 -0.09 0.00 1.55 0.00 0.00 27.41 30.69 1k44 h HIS 49 CO 0.04 1.15 0.16 0.66 -1.30 0.00 0.00 177.93 178.64 1k44 n TYR 50 N -3.91 2.01 0.33 5.26 4.01 -0.25 -4.66 117.16 119.95 1k44 n TYR 50 Ca -0.05 -1.14 0.16 0.00 -0.16 0.00 0.00 57.90 56.71 1k44 n TYR 50 Cb 0.70 -0.59 0.85 0.00 -0.31 0.00 0.00 39.34 40.00 1k44 n TYR 50 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 1k44 h ALA 51 N 2.48 1.30 -0.68 -0.72 0.00 -1.28 -1.99 119.26 118.37 1k44 h ALA 51 Ca 0.19 0.00 0.04 0.00 0.00 0.00 0.00 54.91 55.14 1k44 h ALA 51 Cb 2.08 0.00 -0.05 0.00 0.00 0.00 0.00 17.79 19.82 1k44 h ALA 51 CO 0.59 -0.30 0.41 0.93 0.00 0.00 0.00 179.25 180.87 1k44 h GLU 52 N 0.00 0.75 -1.20 0.00 4.39 -1.86 -1.98 114.58 114.69 1k44 h GLU 52 Ca 0.00 -0.05 -0.42 0.00 0.34 0.00 0.00 59.36 59.24 1k44 h GLU 52 Cb 0.60 -0.17 -0.20 0.00 -0.10 0.00 0.00 28.75 28.88 1k44 h GLU 52 CO 0.00 0.50 0.54 0.72 -1.16 0.00 0.00 179.01 179.60 1k44 n HIS 53 N -4.73 2.15 -0.32 4.33 8.25 -0.75 -4.63 115.22 119.53 1k44 n HIS 53 Ca 0.08 -2.00 0.11 0.00 -0.26 0.00 0.00 57.72 55.66 1k44 n HIS 53 Cb 0.13 -0.98 0.29 0.00 1.12 0.00 0.00 29.99 30.55 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 1.28 0.57 0.03 -0.41 4.57 -1.50 -3.18 114.58 115.94 1k44 h GLU 54 Ca 0.42 -0.03 -0.32 0.00 -1.18 0.00 0.00 59.36 58.25 1k44 h GLU 54 Cb 1.43 -0.13 -0.04 0.00 -0.16 0.00 0.00 28.75 29.85 1k44 h GLU 54 CO 0.95 0.38 -1.76 0.41 -1.18 0.00 0.00 179.01 177.80 1k44 n GLY 55 N -1.33 -0.67 2.23 1.92 0.00 -1.26 -4.98 105.19 101.10 1k44 n GLY 55 Ca 0.21 -0.05 -0.29 0.00 0.00 0.00 0.00 46.02 45.89 1k44 n GLY 55 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1k44 n LYS 56 N -4.08 0.00 -0.05 1.61 5.02 -1.20 -4.89 118.16 114.57 1k44 n LYS 56 Ca -0.37 0.00 -0.05 0.00 -2.02 0.00 0.00 58.31 55.87 1k44 n LYS 56 Cb 0.83 -0.67 -0.04 0.00 -0.02 0.00 0.00 35.03 35.14 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 0.37 -0.15 -0.43 1.97 0.11 -1.94 -3.08 132.00 128.85 1k44 h PRO 57 Ca -0.23 0.01 0.13 0.00 0.11 0.00 0.00 66.00 66.02 1k44 h PRO 57 Cb 0.97 0.03 -0.02 0.00 0.11 0.00 0.00 31.00 32.09 1k44 h PRO 57 CO 0.34 -0.10 0.50 0.27 -0.21 0.00 0.00 178.00 178.80 1k44 h PHE 58 N -0.15 0.00 -1.25 0.65 -5.15 -1.94 -3.29 116.94 105.81 1k44 h PHE 58 Ca 0.03 0.00 0.40 0.00 -0.20 0.00 0.00 57.97 58.19 1k44 h PHE 58 Cb 0.22 0.00 -0.09 0.00 0.22 0.00 0.00 35.95 36.30 1k44 h PHE 58 CO -0.63 0.00 0.85 0.34 -2.00 0.00 0.00 178.31 176.87 1k44 n PHE 59 N -3.61 0.32 0.15 6.09 -0.00 -1.17 -0.44 117.46 118.80 1k44 n PHE 59 Ca 0.08 0.32 -0.13 0.00 -0.00 0.00 0.00 57.45 57.72 1k44 n PHE 59 Cb 0.68 -0.72 -0.08 0.00 -0.00 0.00 0.00 39.48 39.36 1k44 n PHE 59 CO 0.00 0.00 0.00 0.78 -0.00 0.00 0.00 176.76 177.54 1k44 h GLY 60 N 0.00 -0.40 2.00 7.13 0.00 -1.84 -2.74 103.07 107.22 1k44 h GLY 60 Ca 0.70 0.15 0.00 0.00 0.00 0.00 0.00 47.33 48.18 1k44 h GLY 60 CO -0.22 -0.15 0.00 1.76 0.00 0.00 0.00 176.54 177.94 1k44 h SER 61 N -0.72 0.00 -0.23 0.19 0.02 -1.05 -2.39 113.55 109.36 1k44 h SER 61 Ca -0.04 0.00 -0.09 0.00 -0.84 0.00 0.00 61.79 60.82 1k44 h SER 61 Cb 0.49 0.00 -0.00 0.00 0.14 0.00 0.00 62.40 63.03 1k44 h SER 61 CO 0.06 0.00 -0.22 0.25 -1.14 0.00 0.00 176.83 175.78 1k44 h LEU 62 N 0.00 0.59 -0.79 5.07 5.85 -1.26 -1.16 115.31 123.61 1k44 h LEU 62 Ca 0.00 -0.47 -0.08 0.00 0.84 0.00 0.00 57.88 58.16 1k44 h LEU 62 Cb 0.42 -0.16 -0.01 0.00 0.37 0.00 0.00 40.66 41.28 1k44 h LEU 62 CO 0.00 0.94 -0.39 -0.07 -0.34 0.00 0.00 178.44 178.58 1k44 h LEU 63 N 0.24 0.00 -0.42 2.25 4.07 -1.20 -2.13 115.31 118.11 1k44 h LEU 63 Ca 0.04 0.00 -0.17 0.00 0.08 0.00 0.00 57.88 57.82 1k44 h LEU 63 Cb 0.77 0.00 -0.00 0.00 1.08 0.00 0.00 40.66 42.51 1k44 h LEU 63 CO 0.06 0.39 -0.57 -0.33 -1.08 0.00 0.00 178.44 176.90 1k44 h GLU 64 N 0.00 0.66 0.01 1.13 5.08 -1.26 -2.42 114.58 117.79 1k44 h GLU 64 Ca -0.00 -0.43 -0.00 0.00 -1.00 0.00 0.00 59.36 57.93 1k44 h GLU 64 Cb 0.97 0.05 0.00 0.00 0.50 0.00 0.00 28.75 30.28 1k44 h GLU 64 CO 0.05 1.05 -0.00 0.35 -1.00 0.00 0.00 179.01 179.46 1k44 h PHE 65 N 0.50 -0.01 0.00 4.33 3.04 -1.05 -0.49 116.94 123.26 1k44 h PHE 65 Ca 0.00 -0.00 0.00 0.00 3.98 0.00 0.00 57.97 61.95 1k44 h PHE 65 Cb 1.14 0.00 0.00 0.00 2.56 0.00 0.00 35.95 39.65 1k44 h PHE 65 CO 0.06 0.72 0.00 0.97 -2.02 0.00 0.00 178.31 178.04 1k44 h ILE 66 N -0.75 0.00 0.00 1.41 6.09 -1.49 -1.99 117.51 120.78 1k44 h ILE 66 Ca -0.00 -0.23 0.00 0.00 -1.37 0.00 0.00 64.86 63.26 1k44 h ILE 66 Cb 0.73 1.14 0.00 0.00 0.47 0.00 0.00 36.82 39.16 1k44 h ILE 66 CO 0.00 0.00 -0.91 0.41 -3.07 0.00 0.00 178.15 174.58 1k44 n THR 67 N -2.89 0.00 0.26 2.19 -1.04 -0.91 -4.46 114.28 107.43 1k44 n THR 67 Ca -0.01 -0.06 0.12 0.00 -2.04 0.00 0.00 64.05 62.07 1k44 n THR 67 Cb 0.18 0.99 0.68 0.00 -1.82 0.00 0.00 70.33 70.35 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 0.00 0.00 -3.48 8.00 4.64 -0.28 -3.46 113.55 118.97 1k44 h SER 68 Ca 0.00 0.00 -0.17 0.00 -0.47 0.00 0.00 61.79 61.15 1k44 h SER 68 Cb 0.45 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 62.51 1k44 h SER 68 CO 0.00 0.14 0.03 0.61 -0.87 0.00 0.00 176.83 176.74 1k44 n GLY 69 N -0.50 1.65 3.83 -0.77 0.00 -1.26 -5.09 105.19 103.04 1k44 n GLY 69 Ca -0.01 -1.45 -0.31 0.00 0.00 0.00 0.00 46.02 44.25 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 -2.48 2.93 0.16 1.61 0.04 -1.26 -4.53 135.00 131.47 1k44 s PRO 70 Ca 0.23 0.86 0.02 0.00 0.04 0.00 0.00 61.00 62.15 1k44 s PRO 70 Cb -0.03 -2.00 -0.05 0.00 0.04 0.00 0.00 34.50 32.47 1k44 s PRO 70 CO 0.16 -1.08 -0.02 0.14 0.04 0.00 0.00 177.00 176.24 1k44 s VAL 71 N -3.10 0.75 -0.19 -0.36 -7.23 -0.32 -3.90 120.40 106.05 1k44 s VAL 71 Ca 0.58 -1.98 -0.03 0.00 -1.81 0.00 0.00 61.98 58.74 1k44 s VAL 71 Cb -0.13 -2.01 -0.01 0.00 0.56 0.00 0.00 36.38 34.79 1k44 s VAL 71 CO 0.55 -0.58 -0.07 -0.69 -0.31 0.00 0.00 175.10 173.99 1k44 s VAL 72 N -3.61 3.25 -0.00 1.32 1.01 -0.73 -1.21 120.40 120.43 1k44 s VAL 72 Ca 0.21 -0.55 0.02 0.00 0.00 0.00 0.00 61.98 61.66 1k44 s VAL 72 Cb 0.05 -2.45 -0.03 0.00 0.00 0.00 0.00 36.38 33.95 1k44 s VAL 72 CO 0.02 0.46 -0.03 0.00 0.00 0.00 0.00 175.10 175.55 1k44 s ALA 73 N 1.15 3.17 -0.01 5.51 0.00 -0.01 -0.43 121.76 131.13 1k44 s ALA 73 Ca 0.02 -0.98 -0.19 0.00 0.00 0.00 0.00 51.96 50.81 1k44 s ALA 73 Cb -0.14 -1.25 0.04 0.00 0.00 0.00 0.00 23.12 21.76 1k44 s ALA 73 CO -0.02 0.63 0.41 0.00 0.00 0.00 0.00 175.76 176.78 1k44 s ALA 74 N -1.04 -1.03 -0.30 0.00 0.00 -0.07 -0.93 121.76 118.38 1k44 s ALA 74 Ca 0.18 0.53 -0.08 0.00 0.00 0.00 0.00 51.96 52.60 1k44 s ALA 74 Cb -0.11 0.11 0.00 0.00 0.00 0.00 0.00 23.12 23.12 1k44 s ALA 74 CO 0.09 -0.32 0.10 0.42 0.00 0.00 0.00 175.76 176.05 1k44 s ILE 75 N -1.52 4.16 -0.18 0.00 1.01 -0.40 -0.84 121.20 123.42 1k44 s ILE 75 Ca -0.11 -0.59 -0.10 0.00 0.00 0.00 0.00 60.65 59.85 1k44 s ILE 75 Cb -0.03 -3.13 -0.05 0.00 0.01 0.00 0.00 42.46 39.26 1k44 s ILE 75 CO 0.04 0.09 0.14 -0.69 0.00 0.00 0.00 174.94 174.52 1k44 s VAL 76 N 1.54 5.42 0.03 2.92 1.01 -0.43 -0.45 120.40 130.44 1k44 s VAL 76 Ca 0.03 0.21 0.06 0.00 0.00 0.00 0.00 61.98 62.28 1k44 s VAL 76 Cb -0.17 -3.47 -0.02 0.00 0.00 0.00 0.00 36.38 32.72 1k44 s VAL 76 CO 0.03 0.47 -0.17 -0.70 0.00 0.00 0.00 175.10 174.73 1k44 s GLU 77 N 0.13 1.22 0.00 2.72 2.12 -0.03 -1.15 118.70 123.72 1k44 s GLU 77 Ca 0.09 -0.78 0.00 0.00 0.36 0.00 0.00 54.97 54.64 1k44 s GLU 77 Cb -0.11 -1.26 0.00 0.00 0.26 0.00 0.00 34.13 33.02 1k44 s GLU 77 CO -0.01 0.32 0.00 0.41 -0.54 0.00 0.00 175.26 175.45 1k44 n GLY 78 N 2.09 0.69 3.70 -1.50 0.00 -0.79 -1.06 105.19 108.32 1k44 n GLY 78 Ca -0.17 -1.56 -0.42 0.00 0.00 0.00 0.00 46.02 43.88 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 -1.66 2.40 -1.54 2.61 2.01 -1.26 -2.22 115.64 115.98 1k44 s THR 79 Ca 0.00 0.10 0.00 0.00 0.31 0.00 0.00 61.69 62.10 1k44 s THR 79 Cb 0.00 -3.07 0.00 0.00 0.01 0.00 0.00 72.50 69.44 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 4.96 -1.74 -0.27 4.92 3.00 -1.26 -4.88 116.66 121.40 1k44 n ARG 80 Ca 0.17 0.87 0.08 0.00 -0.01 0.00 0.00 57.85 58.95 1k44 n ARG 80 Cb 0.37 -5.37 0.21 0.00 0.00 0.00 0.00 32.46 27.67 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 0.78 1.07 0.12 7.54 0.00 -1.73 0.11 119.26 127.15 1k44 h ALA 81 Ca -0.37 0.18 -0.01 0.00 0.00 0.00 0.00 54.91 54.71 1k44 h ALA 81 Cb 1.21 0.23 0.00 0.00 0.00 0.00 0.00 17.79 19.23 1k44 h ALA 81 CO 0.47 -0.35 -0.06 0.82 0.00 0.00 0.00 179.25 180.13 1k44 h ILE 82 N 0.28 0.88 -0.28 0.00 2.04 -1.87 -1.18 117.51 117.39 1k44 h ILE 82 Ca 0.46 -0.00 -0.14 0.00 1.00 0.00 0.00 64.86 66.18 1k44 h ILE 82 Cb 0.81 0.88 -0.01 0.00 -0.74 0.00 0.00 36.82 37.77 1k44 h ILE 82 CO -0.54 0.00 -0.39 0.00 0.00 0.00 0.00 178.15 177.22 1k44 h ALA 83 N 0.72 0.80 -0.36 1.87 0.00 -1.80 -2.92 119.26 117.57 1k44 h ALA 83 Ca -0.02 -0.44 -0.02 0.00 0.00 0.00 0.00 54.91 54.44 1k44 h ALA 83 Cb 0.12 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 17.79 1k44 h ALA 83 CO 0.03 0.65 0.16 0.00 0.00 0.00 0.00 179.25 180.09 1k44 h ALA 84 N 1.03 0.47 -0.52 0.00 0.00 -0.63 -0.42 119.26 119.20 1k44 h ALA 84 Ca 0.05 -0.12 -0.05 0.00 0.00 0.00 0.00 54.91 54.79 1k44 h ALA 84 Cb 0.91 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.53 1k44 h ALA 84 CO 0.08 0.05 0.12 0.28 0.00 0.00 0.00 179.25 179.78 1k44 h VAL 85 N 0.45 1.22 -0.51 0.00 2.07 -1.22 -0.40 116.25 117.86 1k44 h VAL 85 Ca 0.12 -0.80 -0.07 0.00 0.82 0.00 0.00 66.70 66.77 1k44 h VAL 85 Cb 0.15 0.70 -0.02 0.00 -1.52 0.00 0.00 31.29 30.60 1k44 h VAL 85 CO -0.01 0.30 0.05 0.03 0.02 0.00 0.00 177.57 177.95 1k44 h ARG 86 N 0.76 0.87 -0.26 1.57 3.08 -1.27 -0.58 114.38 118.55 1k44 h ARG 86 Ca 0.17 -0.25 0.00 0.00 0.07 0.00 0.00 59.98 59.97 1k44 h ARG 86 Cb 0.29 -0.09 -0.01 0.00 0.08 0.00 0.00 29.97 30.24 1k44 h ARG 86 CO -0.00 0.88 0.17 0.37 -1.07 0.00 0.00 179.97 180.31 1k44 h GLN 87 N 0.74 0.34 -0.89 0.04 4.15 -0.63 -1.42 115.11 117.44 1k44 h GLN 87 Ca 0.15 -0.02 -0.02 0.00 0.77 0.00 0.00 58.65 59.53 1k44 h GLN 87 Cb 0.45 -0.08 -0.04 0.00 0.21 0.00 0.00 27.48 28.02 1k44 h GLN 87 CO 0.02 0.24 0.49 -0.07 -1.93 0.00 0.00 178.83 177.57 1k44 h LEU 88 N 0.34 1.11 -0.15 -2.39 4.07 -0.85 -3.16 115.31 114.29 1k44 h LEU 88 Ca 0.09 -0.10 -0.21 0.00 0.08 0.00 0.00 57.88 57.75 1k44 h LEU 88 Cb -0.03 -0.28 0.01 0.00 1.08 0.00 0.00 40.66 41.44 1k44 h LEU 88 CO -0.02 0.89 -0.72 0.00 -1.08 0.00 0.00 178.44 177.51 1k44 h ALA 89 N 1.26 0.28 0.00 1.53 0.00 -0.86 -1.10 119.26 120.37 1k44 h ALA 89 Ca 0.31 -0.58 0.00 0.00 0.00 0.00 0.00 54.91 54.64 1k44 h ALA 89 Cb 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.80 1k44 h ALA 89 CO -0.05 0.62 0.00 0.41 0.00 0.00 0.00 179.25 180.23 1k44 n GLY 90 N 0.70 0.08 3.50 0.00 0.00 -0.56 -1.95 105.19 106.96 1k44 n GLY 90 Ca -0.08 -1.76 -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 0.22 -1.59 0.14 -0.02 0.00 -1.26 -4.89 105.19 97.80 1k44 n GLY 91 Ca 0.00 -0.94 -0.08 0.00 0.00 0.00 0.00 46.02 45.00 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 -2.25 0.95 -3.47 2.61 2.02 -1.95 -3.38 112.91 107.44 1k44 h THR 92 Ca -0.53 -0.09 -0.59 0.00 0.77 0.00 0.00 66.41 65.97 1k44 h THR 92 Cb 1.31 0.66 -0.10 0.00 -1.74 0.00 0.00 68.15 68.28 1k44 h THR 92 CO 0.44 0.05 0.70 -0.62 0.37 0.00 0.00 175.52 176.46 1k44 s ASP 93 N -5.36 6.47 0.66 4.18 -1.08 -1.26 -4.60 116.67 115.68 1k44 s ASP 93 Ca -0.13 0.05 0.38 0.00 -0.52 0.00 0.00 52.55 52.32 1k44 s ASP 93 Cb 0.11 -2.48 2.05 0.00 -1.46 0.00 0.00 42.92 41.13 1k44 s ASP 93 CO 0.70 -1.21 2.15 1.55 0.52 0.00 0.00 175.17 178.89 1k44 h PRO 94 N 9.25 0.00 0.00 4.34 0.13 -1.83 0.11 132.00 144.00 1k44 h PRO 94 Ca -0.25 0.00 -0.29 0.00 -0.87 0.00 0.00 66.00 64.59 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 1.09 0.00 -2.10 0.28 -0.23 0.00 0.00 178.00 177.04 1k44 n VAL 95 N -2.97 1.10 0.00 1.56 0.31 -1.26 -4.25 118.33 112.82 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 0.21 -1.05 -0.15 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 -2.95 0.65 -0.02 5.55 6.02 -1.18 -4.70 117.38 120.76 1k44 n GLN 96 Ca -0.32 -0.14 -0.02 0.00 -0.01 0.00 0.00 57.00 56.50 1k44 n GLN 96 Cb 0.90 -1.56 -0.03 0.00 1.02 0.00 0.00 30.24 30.57 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 1.90 -2.66 -1.58 0.00 0.24 -5.01 120.51 111.13 1k44 n ALA 97 Ca -0.05 -0.24 -0.41 0.00 0.00 0.00 0.00 53.44 52.74 1k44 n ALA 97 Cb 0.60 0.25 -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 -2.09 3.23 0.44 0.00 0.00 -0.37 -4.01 121.76 118.95 1k44 s ALA 98 Ca -0.04 0.41 -0.18 0.00 0.00 0.00 0.00 51.96 52.16 1k44 s ALA 98 Cb 0.01 -3.21 -0.09 0.00 0.00 0.00 0.00 23.12 19.83 1k44 s ALA 98 CO 0.14 -0.16 0.92 0.00 0.00 0.00 0.00 175.76 176.66 1k44 s ALA 99 N 0.81 3.10 0.54 0.00 0.00 -1.26 -4.60 121.76 120.34 1k44 s ALA 99 Ca 0.47 0.25 -0.21 0.00 0.00 0.00 0.00 51.96 52.46 1k44 s ALA 99 Cb -0.20 -3.06 -0.05 0.00 0.00 0.00 0.00 23.12 19.80 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 -3.49 3.23 0.00 0.00 0.02 -1.26 -2.13 135.00 131.37 1k44 s PRO 100 Ca 0.59 2.08 0.00 0.00 0.02 0.00 0.00 61.00 63.69 1k44 s PRO 100 Cb -0.10 -2.23 0.00 0.00 0.02 0.00 0.00 34.50 32.19 1k44 s PRO 100 CO 0.21 -1.07 0.00 0.41 -0.33 0.00 0.00 177.00 176.21 1k44 n GLY 101 N 0.65 2.23 3.98 0.52 0.00 -1.26 -4.96 105.19 106.35 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 -2.57 3.15 0.10 2.61 -4.23 -0.91 -4.91 115.64 108.88 1k44 s THR 102 Ca 0.00 -0.77 -0.22 0.00 -1.18 0.00 0.00 61.69 59.52 1k44 s THR 102 Cb 0.00 -3.13 -0.12 0.00 1.34 0.00 0.00 72.50 70.59 1k44 s THR 102 CO 0.00 -0.07 1.73 0.40 -0.54 0.00 0.00 174.62 176.14 1k44 h ILE 103 N 0.39 1.04 -0.33 2.99 2.04 -1.22 -0.45 117.51 121.97 1k44 h ILE 103 Ca -0.43 -0.11 -0.16 0.00 1.00 0.00 0.00 64.86 65.17 1k44 h ILE 103 Cb 1.28 0.96 -0.01 0.00 -0.74 0.00 0.00 36.82 38.31 1k44 h ILE 103 CO 0.51 0.04 -0.43 0.03 0.00 0.00 0.00 178.15 178.30 1k44 h ARG 104 N 0.09 0.83 -0.79 2.37 3.08 -1.66 -2.22 114.38 116.09 1k44 h ARG 104 Ca 0.03 -0.45 -0.04 0.00 0.07 0.00 0.00 59.98 59.58 1k44 h ARG 104 Cb 0.02 0.02 -0.04 0.00 0.08 0.00 0.00 29.97 30.05 1k44 h ARG 104 CO -0.01 1.09 0.32 0.78 -1.07 0.00 0.00 179.97 181.08 1k44 h GLY 105 N 0.84 1.26 1.77 0.04 0.00 -1.66 -0.49 103.07 104.82 1k44 h GLY 105 Ca 0.05 -0.67 -0.20 0.00 0.00 0.00 0.00 47.33 46.50 1k44 h GLY 105 CO 0.10 0.64 -1.05 -0.55 0.00 0.00 0.00 176.54 175.68 1k44 h ASP 106 N 1.14 0.00 0.00 0.19 3.32 -1.06 -3.42 116.42 116.59 1k44 h ASP 106 Ca 0.26 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.31 1k44 h ASP 106 Cb 0.20 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.75 1k44 h ASP 106 CO -0.02 0.88 -0.70 0.49 -1.72 0.00 0.00 179.24 178.16 1k44 n PHE 107 N -3.25 0.00 -4.16 4.55 3.72 -0.84 -5.07 117.46 112.42 1k44 n PHE 107 Ca -0.03 0.00 -0.24 0.00 -0.05 0.00 0.00 57.45 57.13 1k44 n PHE 107 Cb 0.91 -0.01 -0.06 0.00 -0.94 0.00 0.00 39.48 39.38 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 -0.01 4.37 0.00 -0.20 -5.04 121.76 122.59 1k44 s ALA 108 Ca -0.00 -1.43 -0.00 0.00 0.00 0.00 0.00 51.96 50.53 1k44 s ALA 108 Cb 0.01 -1.15 -0.01 0.00 0.00 0.00 0.00 23.12 21.97 1k44 s ALA 108 CO 0.04 0.33 -0.01 1.28 0.00 0.00 0.00 175.76 177.40 1k44 n LEU 109 N -0.81 2.24 -4.53 0.00 4.32 -1.26 -4.62 117.00 112.34 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 -0.04 -0.10 0.00 -1.62 0.00 0.00 43.42 42.23 1k44 n LEU 109 CO 0.42 0.39 -0.45 -1.61 -1.22 0.00 0.00 177.39 174.92 1k44 s GLU 110 N -2.02 1.91 0.27 3.23 2.02 -1.26 -4.44 118.70 118.41 1k44 s GLU 110 Ca -0.01 -1.28 -0.01 0.00 0.02 0.00 0.00 54.97 53.69 1k44 s GLU 110 Cb 0.00 -2.10 0.39 0.00 0.10 0.00 0.00 34.13 32.52 1k44 s GLU 110 CO 0.02 0.44 1.78 1.15 0.02 0.00 0.00 175.26 178.68 1k44 h THR 111 N 3.03 1.23 -0.64 3.63 2.02 -1.97 -2.86 112.91 117.36 1k44 h THR 111 Ca -0.47 -0.96 0.05 0.00 0.77 0.00 0.00 66.41 65.80 1k44 h THR 111 Cb 1.20 0.89 -0.05 0.00 -1.74 0.00 0.00 68.15 68.44 1k44 h THR 111 CO 0.51 0.34 0.36 1.56 0.37 0.00 0.00 175.52 178.65 1k44 h GLN 112 N 0.69 0.64 -2.49 6.66 7.50 -1.96 -3.17 115.11 122.98 1k44 h GLN 112 Ca 0.14 -0.04 -0.69 0.00 0.50 0.00 0.00 58.65 58.56 1k44 h GLN 112 Cb 0.43 -0.15 -0.36 0.00 0.05 0.00 0.00 27.48 27.45 1k44 h GLN 112 CO 0.02 0.43 0.04 1.19 -1.50 0.00 0.00 178.83 179.00 1k44 n PHE 113 N -4.80 3.05 -1.20 2.96 3.72 -1.08 -4.85 117.46 115.26 1k44 n PHE 113 Ca 0.08 -3.43 -0.19 0.00 -0.05 0.00 0.00 57.45 53.86 1k44 n PHE 113 Cb 0.16 -0.87 0.21 0.00 -0.94 0.00 0.00 39.48 38.04 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 0.95 3.92 0.00 4.37 6.94 -1.20 -4.52 115.26 125.72 1k44 n ASN 114 Ca 0.29 -3.54 0.00 0.00 -0.02 0.00 0.00 54.58 51.31 1k44 n ASN 114 Cb 0.37 -0.81 0.00 0.00 -2.36 0.00 0.00 39.78 36.98 1k44 n ASN 114 CO 0.00 0.00 0.00 0.18 -1.03 0.00 0.00 177.26 176.41 1k44 n LEU 115 N -0.93 0.00 -4.26 -4.53 4.77 -1.26 -4.81 117.00 105.98 1k44 n LEU 115 Ca 0.54 0.00 -0.14 0.00 -0.03 0.00 0.00 56.01 56.38 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 -0.27 0.54 -1.33 0.00 0.00 177.39 176.88 1k44 s VAL 116 N 0.00 0.44 -0.01 4.08 0.11 -1.26 -0.81 120.40 122.95 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 -0.16 0.03 -2.28 -3.33 0.00 0.00 175.10 169.36 1k44 s HIS 117 N -3.84 0.00 0.01 1.54 2.46 -0.18 -4.92 115.29 110.36 1k44 s HIS 117 Ca 0.33 0.01 0.02 0.00 0.47 0.00 0.00 55.06 55.90 1k44 s HIS 117 Cb 0.07 -0.01 -0.01 0.00 -0.13 0.00 0.00 32.58 32.50 1k44 s HIS 117 CO 0.10 -0.05 -0.07 0.20 -2.47 0.00 0.00 174.74 172.45 1k44 s GLY 118 N -0.22 0.36 0.37 1.59 0.00 -1.26 -1.34 107.32 106.82 1k44 s GLY 118 Ca -0.03 -0.39 -0.28 0.00 0.00 0.00 0.00 44.72 44.03 1k44 s GLY 118 CO -0.00 -0.36 1.43 -0.56 0.00 0.00 0.00 173.10 173.61 1k44 s SER 119 N -0.48 6.43 0.00 1.64 0.01 -1.05 -4.91 113.70 115.34 1k44 s SER 119 Ca -0.00 2.94 0.28 0.00 1.31 0.00 0.00 55.95 60.48 1k44 s SER 119 Cb -0.04 -2.66 1.00 0.00 0.21 0.00 0.00 66.02 64.53 1k44 s SER 119 CO -0.00 -0.80 1.72 -0.90 0.41 0.00 0.00 173.24 173.67 1k44 n ASP 120 N 0.51 0.86 -3.75 2.44 5.68 -1.26 -4.87 116.55 116.16 1k44 n ASP 120 Ca 0.01 -0.86 -0.03 0.00 -0.50 0.00 0.00 54.79 53.40 1k44 n ASP 120 Cb 0.40 0.04 -0.01 0.00 -1.14 0.00 0.00 41.12 40.40 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 -2.40 -0.17 0.14 -1.12 1.04 -1.26 -5.00 113.70 104.93 1k44 s SER 121 Ca 0.29 -0.39 -0.18 0.00 0.48 0.00 0.00 55.95 56.15 1k44 s SER 121 Cb 0.20 0.47 0.01 0.00 0.10 0.00 0.00 66.02 66.80 1k44 s SER 121 CO 0.47 -0.87 1.73 0.00 0.98 0.00 0.00 173.24 175.56 1k44 h ALA 122 N 2.00 0.28 -0.45 5.32 0.00 -1.93 0.22 119.26 124.70 1k44 h ALA 122 Ca -0.24 0.05 -0.14 0.00 0.00 0.00 0.00 54.91 54.58 1k44 h ALA 122 Cb 1.23 0.07 -0.01 0.00 0.00 0.00 0.00 17.79 19.08 1k44 h ALA 122 CO 0.26 -0.36 -0.26 1.05 0.00 0.00 0.00 179.25 179.93 1k44 h GLU 123 N 0.15 0.97 -0.54 0.00 4.11 -1.99 -2.01 114.58 115.28 1k44 h GLU 123 Ca 0.13 -0.44 -0.03 0.00 0.07 0.00 0.00 59.36 59.09 1k44 h GLU 123 Cb 0.13 -0.02 -0.03 0.00 0.50 0.00 0.00 28.75 29.34 1k44 h GLU 123 CO -0.17 1.11 0.21 1.03 0.07 0.00 0.00 179.01 181.25 1k44 h SER 124 N 0.83 0.71 -0.33 3.06 0.87 -1.86 -2.57 113.55 114.25 1k44 h SER 124 Ca 0.10 -0.09 -0.04 0.00 -1.23 0.00 0.00 61.79 60.53 1k44 h SER 124 Cb 0.84 -0.18 -0.01 0.00 -0.44 0.00 0.00 62.40 62.60 1k44 h SER 124 CO 0.07 0.64 0.07 0.00 -0.53 0.00 0.00 176.83 177.08 1k44 h ALA 125 N 1.46 0.44 -0.34 6.23 0.00 -0.19 -1.40 119.26 125.46 1k44 h ALA 125 Ca 0.18 -0.19 0.04 0.00 0.00 0.00 0.00 54.91 54.94 1k44 h ALA 125 Cb 0.16 -0.13 -0.04 0.00 0.00 0.00 0.00 17.79 17.79 1k44 h ALA 125 CO -0.02 0.12 0.12 1.96 0.00 0.00 0.00 179.25 181.44 1k44 h GLN 126 N 0.38 0.26 -0.15 0.00 4.20 -1.13 0.10 115.11 118.78 1k44 h GLN 126 Ca 0.10 -0.02 -0.00 0.00 0.06 0.00 0.00 58.65 58.79 1k44 h GLN 126 Cb 0.32 -0.06 -0.01 0.00 0.30 0.00 0.00 27.48 28.04 1k44 h GLN 126 CO 0.00 0.17 0.08 -0.09 -0.67 0.00 0.00 178.83 178.33 1k44 h ARG 127 N 0.27 0.21 -0.47 1.46 2.43 -1.37 -2.00 114.38 114.91 1k44 h ARG 127 Ca 0.15 -0.03 -0.07 0.00 -0.81 0.00 0.00 59.98 59.23 1k44 h ARG 127 Cb 0.12 -0.04 -0.02 0.00 -0.42 0.00 0.00 29.97 29.61 1k44 h ARG 127 CO -0.15 0.23 0.04 0.93 -1.51 0.00 0.00 179.97 179.51 1k44 h GLU 128 N 0.14 0.81 -0.44 0.20 5.08 -0.99 -1.86 114.58 117.52 1k44 h GLU 128 Ca 0.05 -0.24 -0.04 0.00 -1.00 0.00 0.00 59.36 58.13 1k44 h GLU 128 Cb 0.08 -0.08 -0.02 0.00 0.50 0.00 0.00 28.75 29.23 1k44 h GLU 128 CO -0.01 0.84 0.11 0.82 -1.00 0.00 0.00 179.01 179.77 1k44 h ILE 129 N 0.67 1.23 -0.94 3.13 2.04 -0.77 -0.12 117.51 122.76 1k44 h ILE 129 Ca 0.14 -0.81 -0.00 0.00 1.00 0.00 0.00 64.86 65.19 1k44 h ILE 129 Cb 0.44 0.92 -0.05 0.00 -0.74 0.00 0.00 36.82 37.40 1k44 h ILE 129 CO 0.02 0.29 0.57 0.00 0.00 0.00 0.00 178.15 179.02 1k44 h ALA 130 N 0.97 1.25 -0.12 1.87 0.00 -1.32 0.65 119.26 122.55 1k44 h ALA 130 Ca 0.14 -0.10 -0.02 0.00 0.00 0.00 0.00 54.91 54.93 1k44 h ALA 130 Cb 0.32 -0.38 -0.00 0.00 0.00 0.00 0.00 17.79 17.73 1k44 h ALA 130 CO 0.00 0.65 -0.01 1.25 0.00 0.00 0.00 179.25 181.15 1k44 h LEU 131 N 1.29 0.22 0.00 0.00 5.85 -0.99 -2.56 115.31 119.11 1k44 h LEU 131 Ca 0.34 -0.33 -0.22 0.00 0.84 0.00 0.00 57.88 58.51 1k44 h LEU 131 Cb -0.07 -0.06 -0.04 0.00 0.37 0.00 0.00 40.66 40.87 1k44 h LEU 131 CO -0.06 0.49 -1.28 -0.50 -0.34 0.00 0.00 178.44 176.74 1k44 h TRP 132 N -0.06 0.00 -2.16 1.25 4.06 -0.81 -3.39 115.95 114.83 1k44 h TRP 132 Ca 0.03 0.00 -0.56 0.00 2.06 0.00 0.00 58.89 60.42 1k44 h TRP 132 Cb 0.38 0.00 -0.41 0.00 -1.00 0.00 0.00 29.16 28.13 1k44 h TRP 132 CO 0.04 0.87 -0.82 1.19 -3.56 0.00 0.00 178.44 176.16 1k44 n PHE 133 N -3.14 2.47 -1.66 0.49 3.72 0.23 -5.08 117.46 114.48 1k44 n PHE 133 Ca -0.08 -3.94 -0.55 0.00 -0.05 0.00 0.00 57.45 52.83 1k44 n PHE 133 Cb 0.94 -0.47 -0.07 0.00 -0.94 0.00 0.00 39.48 38.95 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 0.37 1.14 -1.87 -1.08 -0.04 -0.96 -3.35 135.00 129.21 1k44 n PRO 134 Ca 0.28 0.41 -0.00 0.00 -0.04 0.00 0.00 63.50 64.15 1k44 n PRO 134 Cb 0.47 -2.08 0.00 0.00 -0.04 0.00 0.00 33.50 31.86 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 3.48 -0.56 0.00 0.55 0.00 -1.26 -5.10 105.19 102.29 1k44 n GLY 135 Ca 0.23 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 46.24 1k44 n GLY 135 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32