#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 1.95 0.05 -2.82 -1.05 -0.96 -4.80 118.70 111.06 1k44 s GLU 3 Ca 0.00 -1.16 0.03 0.00 -0.15 0.00 0.00 54.97 53.69 1k44 s GLU 3 Cb 0.00 -2.42 -0.02 0.00 -0.44 0.00 0.00 34.13 31.24 1k44 s GLU 3 CO 0.00 -1.20 -0.09 1.03 0.95 0.00 0.00 175.26 175.94 1k44 s ARG 4 N -4.98 0.59 0.08 -4.83 0.52 -1.26 -1.53 118.95 107.54 1k44 s ARG 4 Ca 0.64 -0.78 -0.06 0.00 -0.52 0.00 0.00 55.73 55.01 1k44 s ARG 4 Cb -0.06 -0.42 -0.02 0.00 0.52 0.00 0.00 34.95 34.97 1k44 s ARG 4 CO 0.42 0.08 0.12 -0.08 0.02 0.00 0.00 175.30 175.86 1k44 s THR 5 N -1.31 0.16 -0.14 0.02 -1.32 -0.04 -4.70 115.64 108.31 1k44 s THR 5 Ca -0.08 -1.43 -0.07 0.00 -1.21 0.00 0.00 61.69 58.90 1k44 s THR 5 Cb -0.10 -1.46 -0.04 0.00 -1.51 0.00 0.00 72.50 69.39 1k44 s THR 5 CO 0.01 -0.73 0.12 -0.22 -2.21 0.00 0.00 174.62 171.59 1k44 s LEU 6 N -2.89 4.27 -0.06 9.08 2.96 -1.26 -1.21 118.68 129.56 1k44 s LEU 6 Ca 0.07 0.37 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 0.00 176.35 174.41 1k44 s VAL 7 N -0.64 1.51 -0.08 1.68 1.01 -0.04 -2.45 120.40 121.40 1k44 s VAL 7 Ca 0.13 -0.73 0.04 0.00 0.00 0.00 0.00 61.98 61.42 1k44 s VAL 7 Cb -0.12 -1.32 -0.00 0.00 0.00 0.00 0.00 36.38 34.95 1k44 s VAL 7 CO 0.02 0.43 -0.21 -0.76 0.00 0.00 0.00 175.10 174.58 1k44 s LEU 8 N 0.27 1.99 -0.39 3.92 1.43 -0.21 -0.92 118.68 124.77 1k44 s LEU 8 Ca -0.10 -0.48 -0.11 0.00 -1.03 0.00 0.00 54.13 52.42 1k44 s LEU 8 Cb -0.14 -1.25 0.04 0.00 0.03 0.00 0.00 46.19 44.87 1k44 s LEU 8 CO 0.04 0.16 0.22 -0.63 0.23 0.00 0.00 176.35 176.38 1k44 s ILE 9 N 0.21 4.49 0.96 -0.59 1.01 0.49 -0.76 121.20 127.02 1k44 s ILE 9 Ca -0.12 -1.02 -0.12 0.00 0.00 0.00 0.00 60.65 59.39 1k44 s ILE 9 Cb -0.16 -3.58 0.17 0.00 0.01 0.00 0.00 42.46 38.91 1k44 s ILE 9 CO 0.06 -0.32 1.09 -0.54 0.00 0.00 0.00 174.94 175.22 1k44 s LYS 10 N 1.52 0.70 0.32 2.79 1.02 0.02 -1.77 119.74 124.34 1k44 s LYS 10 Ca 0.02 0.84 0.10 0.00 0.02 0.00 0.00 55.97 56.95 1k44 s LYS 10 Cb -0.20 -1.74 0.89 0.00 -0.52 0.00 0.00 37.83 36.25 1k44 s LYS 10 CO 0.05 -2.63 1.74 -1.35 -0.92 0.00 0.00 175.35 172.24 1k44 h PRO 11 N -1.83 0.57 -0.18 -1.68 0.11 -1.87 0.14 132.00 127.26 1k44 h PRO 11 Ca -0.52 -0.03 -0.07 0.00 0.11 0.00 0.00 66.00 65.48 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 0.38 -0.21 0.38 -0.21 0.00 0.00 178.00 178.87 1k44 h ASP 12 N 0.59 0.30 -0.15 -2.05 2.03 -1.90 0.52 116.42 115.76 1k44 h ASP 12 Ca 0.64 -0.08 -0.12 0.00 -0.73 0.00 0.00 57.03 56.73 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 -0.46 0.53 -0.31 1.23 -1.03 0.00 0.00 179.24 179.20 1k44 h GLY 13 N 0.93 0.69 0.87 7.15 0.00 -0.92 -2.12 103.07 109.68 1k44 h GLY 13 Ca 0.05 -0.63 -0.15 0.00 0.00 0.00 0.00 47.33 46.60 1k44 h GLY 13 CO 0.04 0.57 -0.52 -2.22 0.00 0.00 0.00 176.54 174.41 1k44 h ILE 14 N 0.54 1.37 0.00 2.60 2.04 -0.94 -2.19 117.51 120.93 1k44 h ILE 14 Ca 0.06 -1.85 -0.02 0.00 1.00 0.00 0.00 64.86 64.05 1k44 h ILE 14 Cb 0.80 2.23 -0.00 0.00 -0.74 0.00 0.00 36.82 39.11 1k44 h ILE 14 CO 0.07 0.55 -0.09 -0.08 0.00 0.00 0.00 178.15 178.60 1k44 h GLU 15 N 0.11 0.00 -0.31 2.37 4.81 -0.85 -1.29 114.58 119.41 1k44 h GLU 15 Ca -0.04 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.19 1k44 h GLU 15 Cb 1.17 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.55 1k44 h GLU 15 CO 0.11 0.09 0.00 0.54 -0.73 0.00 0.00 179.01 179.01 1k44 n ARG 16 N -4.42 1.95 -3.45 1.92 1.74 -0.80 -4.96 116.66 108.63 1k44 n ARG 16 Ca -0.03 -1.45 -0.19 0.00 -0.77 0.00 0.00 57.85 55.42 1k44 n ARG 16 Cb 0.16 -1.38 0.07 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 0.67 -4.29 -0.10 5.56 6.02 -0.49 -4.93 117.38 119.82 1k44 n GLN 17 Ca 0.16 0.77 0.07 0.00 -0.01 0.00 0.00 57.00 57.99 1k44 n GLN 17 Cb 0.38 -5.54 0.12 0.00 1.02 0.00 0.00 30.24 26.21 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 2.46 0.29 1.08 4.77 -0.83 -4.78 117.00 116.12 1k44 n LEU 18 Ca -0.20 -2.72 -0.17 0.00 -0.03 0.00 0.00 56.01 52.90 1k44 n LEU 18 Cb 0.65 -0.31 -0.08 0.00 -2.33 0.00 0.00 43.42 41.34 1k44 n LEU 18 CO 0.62 0.65 0.64 0.40 -1.33 0.00 0.00 177.39 178.38 1k44 h ILE 19 N 0.32 0.31 -0.75 -0.08 2.04 -1.90 -1.19 117.51 116.25 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 0.90 0.31 -0.04 0.00 -0.74 0.00 0.00 36.82 37.25 1k44 h ILE 19 CO 0.03 0.00 0.43 1.23 0.00 0.00 0.00 178.15 179.83 1k44 h GLY 20 N -0.80 1.11 0.71 5.37 0.00 -1.97 -1.88 103.07 105.61 1k44 h GLY 20 Ca -0.05 -0.49 0.02 0.00 0.00 0.00 0.00 47.33 46.80 1k44 h GLY 20 CO 0.03 0.47 -0.12 -2.09 0.00 0.00 0.00 176.54 174.84 1k44 h GLU 21 N 1.04 -0.19 -0.67 4.80 4.57 -1.85 0.21 114.58 122.49 1k44 h GLU 21 Ca 0.27 0.01 -0.00 0.00 -1.18 0.00 0.00 59.36 58.46 1k44 h GLU 21 Cb 0.01 0.04 -0.03 0.00 -0.16 0.00 0.00 28.75 28.61 1k44 h GLU 21 CO -0.05 -0.13 0.41 0.82 -1.18 0.00 0.00 179.01 178.88 1k44 h ILE 22 N -0.20 1.19 -0.47 2.32 2.04 -1.07 -2.27 117.51 119.05 1k44 h ILE 22 Ca 0.04 -0.42 -0.12 0.00 1.00 0.00 0.00 64.86 65.37 1k44 h ILE 22 Cb 0.25 0.26 -0.01 0.00 -0.74 0.00 0.00 36.82 36.58 1k44 h ILE 22 CO -0.11 0.20 -0.17 0.40 0.00 0.00 0.00 178.15 178.47 1k44 h ILE 23 N 0.91 1.27 -0.54 -0.67 2.04 -1.08 -2.84 117.51 116.61 1k44 h ILE 23 Ca 0.24 -1.31 0.07 0.00 1.00 0.00 0.00 64.86 64.86 1k44 h ILE 23 Cb -0.03 1.14 -0.06 0.00 -0.74 0.00 0.00 36.82 37.12 1k44 h ILE 23 CO -0.05 0.45 0.21 0.28 0.00 0.00 0.00 178.15 179.04 1k44 h SER 24 N 0.78 0.22 -0.57 1.72 0.02 -0.30 0.82 113.55 116.24 1k44 h SER 24 Ca 0.11 0.06 0.00 0.00 -0.84 0.00 0.00 61.79 61.13 1k44 h SER 24 Cb 0.73 0.04 -0.03 0.00 0.14 0.00 0.00 62.40 63.28 1k44 h SER 24 CO 0.06 0.15 0.36 0.03 -1.14 0.00 0.00 176.83 176.29 1k44 h ARG 25 N 0.40 0.78 -0.23 3.45 3.08 -1.28 0.25 114.38 120.82 1k44 h ARG 25 Ca 0.26 -0.06 -0.12 0.00 0.07 0.00 0.00 59.98 60.13 1k44 h ARG 25 Cb 0.29 -0.17 -0.00 0.00 0.08 0.00 0.00 29.97 30.17 1k44 h ARG 25 CO -0.26 0.53 -0.34 0.82 -1.07 0.00 0.00 179.97 179.66 1k44 h ILE 26 N 0.79 1.32 -0.31 2.04 2.04 -1.03 -2.76 117.51 119.60 1k44 h ILE 26 Ca 0.21 -1.54 -0.03 0.00 1.00 0.00 0.00 64.86 64.51 1k44 h ILE 26 Cb -0.05 1.76 -0.01 0.00 -0.74 0.00 0.00 36.82 37.77 1k44 h ILE 26 CO -0.04 0.48 0.09 -0.33 0.00 0.00 0.00 178.15 178.34 1k44 h GLU 27 N 0.33 0.49 0.00 2.37 5.08 -0.07 -2.72 114.58 120.06 1k44 h GLU 27 Ca 0.02 -0.11 0.00 0.00 -1.00 0.00 0.00 59.36 58.27 1k44 h GLU 27 Cb 0.92 -0.07 0.00 0.00 0.50 0.00 0.00 28.75 30.10 1k44 h GLU 27 CO 0.08 0.55 0.00 0.07 -1.00 0.00 0.00 179.01 178.71 1k44 h ARG 28 N 0.34 0.00 0.00 2.33 0.11 -0.59 -1.32 114.38 115.26 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 0.27 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.35 1k44 h ARG 28 CO -0.00 0.00 0.00 1.17 0.10 0.00 0.00 179.97 181.24 1k44 n LYS 29 N -2.46 0.23 0.00 0.08 3.00 -1.04 -4.89 118.16 113.08 1k44 n LYS 29 Ca 0.02 0.28 0.00 0.00 -0.00 0.00 0.00 58.31 58.61 1k44 n LYS 29 Cb 0.25 -1.82 0.00 0.00 0.00 0.00 0.00 35.03 33.46 1k44 n LYS 29 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 1k44 n GLY 30 N 0.88 0.69 3.91 3.14 0.00 -0.50 -5.10 105.19 108.21 1k44 n GLY 30 Ca 0.04 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.79 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 3.63 0.05 0.99 1.43 -1.13 -4.94 118.68 118.72 1k44 s LEU 31 Ca 0.00 0.92 0.08 0.00 -1.03 0.00 0.00 54.13 54.10 1k44 s LEU 31 Cb 0.00 -3.88 -0.03 0.00 0.03 0.00 0.00 46.19 42.31 1k44 s LEU 31 CO 0.00 -0.57 -0.20 0.42 0.23 0.00 0.00 176.35 176.22 1k44 s THR 32 N -2.74 2.63 -0.52 5.49 -4.23 -0.41 -4.40 115.64 111.47 1k44 s THR 32 Ca 0.47 -1.27 -0.23 0.00 -1.18 0.00 0.00 61.69 59.48 1k44 s THR 32 Cb -0.10 -2.10 0.04 0.00 1.34 0.00 0.00 72.50 71.68 1k44 s THR 32 CO 0.45 0.32 0.83 -0.63 -0.54 0.00 0.00 174.62 175.05 1k44 s ILE 33 N -0.92 4.56 -0.08 2.99 1.09 -1.26 -0.96 121.20 126.63 1k44 s ILE 33 Ca 0.14 0.12 0.14 0.00 -1.10 0.00 0.00 60.65 59.96 1k44 s ILE 33 Cb -0.10 -4.43 -0.11 0.00 -1.06 0.00 0.00 42.46 36.75 1k44 s ILE 33 CO 0.05 -0.95 1.04 0.00 -0.10 0.00 0.00 174.94 174.97 1k44 h ALA 34 N 9.16 0.63 -2.91 9.38 0.00 -1.20 -3.47 119.26 130.86 1k44 h ALA 34 Ca -0.26 -0.85 -0.14 0.00 0.00 0.00 0.00 54.91 53.65 1k44 h ALA 34 Cb 1.08 0.15 -0.24 0.00 0.00 0.00 0.00 17.79 18.77 1k44 h ALA 34 CO 1.03 1.00 -0.33 0.00 0.00 0.00 0.00 179.25 180.95 1k44 s ALA 35 N -2.85 -0.80 -0.13 0.00 0.00 -1.17 -4.92 121.76 111.90 1k44 s ALA 35 Ca -0.01 0.86 -0.06 0.00 0.00 0.00 0.00 51.96 52.74 1k44 s ALA 35 Cb 0.08 -0.47 0.06 0.00 0.00 0.00 0.00 23.12 22.79 1k44 s ALA 35 CO 0.80 -0.16 0.31 -1.17 0.00 0.00 0.00 175.76 175.53 1k44 s LEU 36 N 0.02 0.10 -0.24 0.00 2.96 -1.26 -1.00 118.68 119.26 1k44 s LEU 36 Ca -0.01 0.67 -0.16 0.00 -0.22 0.00 0.00 54.13 54.41 1k44 s LEU 36 Cb -0.03 0.95 0.07 0.00 0.50 0.00 0.00 46.19 47.68 1k44 s LEU 36 CO 0.01 -0.19 0.60 -1.58 -1.32 0.00 0.00 176.35 173.87 1k44 s GLN 37 N 1.54 0.63 -0.13 1.98 0.74 0.10 -5.00 119.66 119.52 1k44 s GLN 37 Ca -0.08 1.03 -0.17 0.00 0.05 0.00 0.00 55.36 56.20 1k44 s GLN 37 Cb -0.10 0.15 -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 1.25 4.27 0.15 3.68 2.96 -1.26 -0.47 118.68 129.27 1k44 s LEU 38 Ca -0.07 0.72 -0.24 0.00 -0.22 0.00 0.00 54.13 54.32 1k44 s LEU 38 Cb -0.06 -2.59 0.06 0.00 0.50 0.00 0.00 46.19 44.10 1k44 s LEU 38 CO -0.13 0.04 0.75 0.00 -1.32 0.00 0.00 176.35 175.69 1k44 s ARG 39 N 0.53 1.30 0.41 1.98 1.04 -0.26 -4.98 118.95 118.97 1k44 s ARG 39 Ca 0.23 -0.60 -0.06 0.00 -1.04 0.00 0.00 55.73 54.26 1k44 s ARG 39 Cb -0.14 0.52 -0.05 0.00 -2.04 0.00 0.00 34.95 33.24 1k44 s ARG 39 CO 0.08 -0.58 0.71 0.95 -0.04 0.00 0.00 175.30 176.43 1k44 s THR 40 N -3.58 4.92 -0.21 4.99 -4.23 -1.26 -1.22 115.64 115.05 1k44 s THR 40 Ca 0.06 0.22 -0.05 0.00 -1.18 0.00 0.00 61.69 60.74 1k44 s THR 40 Cb -0.02 -3.80 -0.02 0.00 1.34 0.00 0.00 72.50 69.99 1k44 s THR 40 CO -0.05 -0.63 0.00 -0.69 -0.54 0.00 0.00 174.62 172.71 1k44 s VAL 41 N -2.48 3.93 0.48 2.29 1.01 -1.26 -4.94 120.40 119.43 1k44 s VAL 41 Ca 0.47 -0.32 -0.15 0.00 0.00 0.00 0.00 61.98 61.98 1k44 s VAL 41 Cb -0.10 -2.79 -0.08 0.00 0.00 0.00 0.00 36.38 33.42 1k44 s VAL 41 CO 0.37 0.42 0.93 -0.94 0.00 0.00 0.00 175.10 175.88 1k44 s SER 42 N 1.11 6.60 0.40 3.32 1.04 -1.26 -4.72 113.70 120.20 1k44 s SER 42 Ca 0.03 1.45 0.10 0.00 0.48 0.00 0.00 55.95 58.01 1k44 s SER 42 Cb -0.14 -2.46 0.90 0.00 0.10 0.00 0.00 66.02 64.41 1k44 s SER 42 CO 0.01 -0.53 1.99 0.00 0.98 0.00 0.00 173.24 175.69 1k44 h ALA 43 N 1.03 1.85 0.17 5.32 0.00 -1.99 -0.22 119.26 125.43 1k44 h ALA 43 Ca -0.47 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.42 1k44 h ALA 43 Cb 1.18 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.84 1k44 h ALA 43 CO 0.62 0.05 -0.08 1.49 0.00 0.00 0.00 179.25 181.33 1k44 h GLU 44 N 0.56 -0.22 -0.67 0.00 4.81 -1.99 -0.95 114.58 116.12 1k44 h GLU 44 Ca 0.27 0.01 -0.00 0.00 -0.13 0.00 0.00 59.36 59.51 1k44 h GLU 44 Cb 0.33 0.05 -0.03 0.00 0.63 0.00 0.00 28.75 29.72 1k44 h GLU 44 CO -0.08 -0.03 0.40 1.25 -0.73 0.00 0.00 179.01 179.83 1k44 h LEU 45 N -0.38 0.81 -0.39 1.64 5.85 -1.80 -1.58 115.31 119.45 1k44 h LEU 45 Ca -0.02 -0.06 0.04 0.00 0.84 0.00 0.00 57.88 58.67 1k44 h LEU 45 Cb 0.29 -0.20 -0.04 0.00 0.37 0.00 0.00 40.66 41.08 1k44 h LEU 45 CO 0.04 0.64 0.16 0.00 -0.34 0.00 0.00 178.44 178.94 1k44 h ALA 46 N 1.21 0.47 -0.59 1.25 0.00 -0.94 -0.46 119.26 120.19 1k44 h ALA 46 Ca 0.24 0.03 -0.01 0.00 0.00 0.00 0.00 54.91 55.17 1k44 h ALA 46 Cb -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 17.79 17.73 1k44 h ALA 46 CO -0.04 -0.22 0.32 0.77 0.00 0.00 0.00 179.25 180.08 1k44 h SER 47 N 0.34 0.73 0.21 0.00 0.02 -0.66 -1.93 113.55 112.27 1k44 h SER 47 Ca 0.18 -0.06 -0.26 0.00 -0.84 0.00 0.00 61.79 60.81 1k44 h SER 47 Cb 0.13 -0.19 0.01 0.00 0.14 0.00 0.00 62.40 62.49 1k44 h SER 47 CO -0.16 0.60 -1.06 1.56 -1.14 0.00 0.00 176.83 176.63 1k44 h GLN 48 N 0.83 0.53 -0.46 3.45 4.20 -0.74 -2.69 115.11 120.24 1k44 h GLN 48 Ca 0.21 -0.62 -0.10 0.00 0.06 0.00 0.00 58.65 58.20 1k44 h GLN 48 Cb 0.03 0.19 -0.02 0.00 0.30 0.00 0.00 27.48 27.98 1k44 h GLN 48 CO -0.03 1.24 -0.13 1.25 -0.67 0.00 0.00 178.83 180.48 1k44 h HIS 49 N 0.28 0.95 -0.80 2.96 2.76 -0.94 -2.99 115.15 117.37 1k44 h HIS 49 Ca -0.12 -0.19 -0.37 0.00 -2.20 0.00 0.00 60.37 57.49 1k44 h HIS 49 Cb 1.71 -0.24 -0.22 0.00 1.55 0.00 0.00 27.41 30.21 1k44 h HIS 49 CO 0.08 0.93 0.41 0.66 -1.30 0.00 0.00 177.93 178.71 1k44 n TYR 50 N -4.15 2.50 -0.14 5.26 4.01 -0.74 -4.76 117.16 119.14 1k44 n TYR 50 Ca 0.01 -1.63 -0.06 0.00 -0.16 0.00 0.00 57.90 56.06 1k44 n TYR 50 Cb 0.39 -0.79 -0.00 0.00 -0.31 0.00 0.00 39.34 38.63 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 1.41 -0.07 0.00 -0.72 0.00 -1.32 -1.70 119.26 116.86 1k44 h ALA 51 Ca 0.46 0.13 0.00 0.00 0.00 0.00 0.00 54.91 55.50 1k44 h ALA 51 Cb 2.48 0.67 0.00 0.00 0.00 0.00 0.00 17.79 20.95 1k44 h ALA 51 CO 0.86 -0.67 0.00 -0.85 0.00 0.00 0.00 179.25 178.59 1k44 n GLU 52 N -5.42 0.00 0.00 0.00 0.28 -1.26 -0.39 120.64 113.86 1k44 n GLU 52 Ca 0.02 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.02 1k44 n GLU 52 Cb 0.33 -1.33 0.00 0.00 1.43 0.00 0.00 31.44 31.87 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 -0.78 0.00 -0.37 -1.84 8.25 -0.64 -4.81 115.22 115.04 1k44 n HIS 53 Ca 0.00 -0.38 0.01 0.00 -0.26 0.00 0.00 57.72 57.09 1k44 n HIS 53 Cb 0.00 -0.04 0.07 0.00 1.12 0.00 0.00 29.99 31.14 1k44 n HIS 53 CO 0.00 0.00 0.00 -1.91 0.64 0.00 0.00 176.34 175.07 1k44 n GLU 54 N -0.38 -0.19 -3.09 -0.41 4.07 0.48 -2.54 120.64 118.58 1k44 n GLU 54 Ca 0.00 1.50 -0.44 0.00 -0.06 0.00 0.00 57.16 58.16 1k44 n GLU 54 Cb 0.24 -2.23 0.00 0.00 -0.06 0.00 0.00 31.44 29.40 1k44 n GLU 54 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 1k44 n GLY 55 N -1.50 4.15 3.43 8.31 0.00 -1.26 -4.88 105.19 113.45 1k44 n GLY 55 Ca 0.11 -2.39 -0.15 0.00 0.00 0.00 0.00 46.02 43.60 1k44 n GLY 55 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1k44 s LYS 56 N -0.52 0.77 0.37 1.61 1.02 -1.05 -5.06 119.74 116.88 1k44 s LYS 56 Ca 0.35 0.44 0.15 0.00 0.02 0.00 0.00 55.97 56.93 1k44 s LYS 56 Cb -0.04 0.36 1.01 0.00 -0.52 0.00 0.00 37.83 38.64 1k44 s LYS 56 CO -0.02 -0.17 1.77 -1.35 -0.92 0.00 0.00 175.35 174.66 1k44 h PRO 57 N 4.35 0.47 -0.01 -1.68 0.11 -1.92 -1.75 132.00 131.57 1k44 h PRO 57 Ca -0.28 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.80 1k44 h PRO 57 Cb 1.16 -0.11 0.00 0.00 0.11 0.00 0.00 31.00 32.17 1k44 h PRO 57 CO 0.27 0.31 -0.33 1.97 -0.21 0.00 0.00 178.00 180.01 1k44 n PHE 58 N -4.68 0.00 -0.26 0.65 1.16 -1.26 -4.33 117.46 108.75 1k44 n PHE 58 Ca 0.25 0.00 0.14 0.00 -1.87 0.00 0.00 57.45 55.96 1k44 n PHE 58 Cb 0.79 -0.10 0.41 0.00 -1.61 0.00 0.00 39.48 38.97 1k44 n PHE 58 CO 0.00 0.00 0.00 0.35 -1.87 0.00 0.00 176.76 175.24 1k44 h PHE 59 N 1.32 0.75 0.00 2.97 3.04 -1.55 0.23 116.94 123.70 1k44 h PHE 59 Ca 0.00 0.02 -0.10 0.00 3.98 0.00 0.00 57.97 61.87 1k44 h PHE 59 Cb 0.55 -0.23 -0.01 0.00 2.56 0.00 0.00 35.95 38.81 1k44 h PHE 59 CO 0.00 0.25 -0.48 0.78 -2.02 0.00 0.00 178.31 176.84 1k44 h GLY 60 N 0.61 0.00 1.39 2.40 0.00 -1.77 -2.31 103.07 103.40 1k44 h GLY 60 Ca 0.45 0.00 -0.30 0.00 0.00 0.00 0.00 47.33 47.48 1k44 h GLY 60 CO -0.20 0.00 -1.30 1.76 0.00 0.00 0.00 176.54 176.80 1k44 h SER 61 N 0.00 0.71 -0.58 0.19 0.02 -0.97 -2.80 113.55 110.12 1k44 h SER 61 Ca -0.00 -0.71 0.02 0.00 -0.84 0.00 0.00 61.79 60.26 1k44 h SER 61 Cb 0.94 -0.23 -0.03 0.00 0.14 0.00 0.00 62.40 63.22 1k44 h SER 61 CO 0.06 1.54 0.36 0.25 -1.14 0.00 0.00 176.83 177.91 1k44 h LEU 62 N 0.17 0.61 -0.51 5.07 5.85 -0.59 -0.94 115.31 124.97 1k44 h LEU 62 Ca -0.19 -0.00 -0.13 0.00 0.84 0.00 0.00 57.88 58.40 1k44 h LEU 62 Cb 1.99 -0.14 -0.01 0.00 0.37 0.00 0.00 40.66 42.87 1k44 h LEU 62 CO 0.24 0.43 -0.18 -0.07 -0.34 0.00 0.00 178.44 178.52 1k44 h LEU 63 N 0.73 1.04 -1.12 2.25 3.38 -1.48 -2.53 115.31 117.57 1k44 h LEU 63 Ca 0.23 -0.38 -0.09 0.00 0.09 0.00 0.00 57.88 57.73 1k44 h LEU 63 Cb -0.01 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 40.44 1k44 h LEU 63 CO -0.08 1.18 -0.33 -0.08 0.09 0.00 0.00 178.44 179.22 1k44 h GLU 64 N 0.89 0.19 0.09 1.13 4.81 -1.18 -2.98 114.58 117.52 1k44 h GLU 64 Ca 0.12 -0.07 -0.00 0.00 -0.13 0.00 0.00 59.36 59.28 1k44 h GLU 64 Cb 0.75 -0.01 0.00 0.00 0.63 0.00 0.00 28.75 30.13 1k44 h GLU 64 CO 0.06 0.50 -0.04 0.35 -0.73 0.00 0.00 179.01 179.15 1k44 h PHE 65 N 0.16 -0.11 0.00 0.92 -0.00 -1.10 -2.45 116.94 114.37 1k44 h PHE 65 Ca 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 57.97 57.99 1k44 h PHE 65 Cb 0.67 0.04 0.00 0.00 -0.00 0.00 0.00 35.95 36.66 1k44 h PHE 65 CO 0.01 0.42 0.01 1.51 -0.00 0.00 0.00 178.31 180.26 1k44 n ILE 66 N -4.82 1.46 0.27 1.41 0.13 -0.96 -1.05 119.36 115.80 1k44 n ILE 66 Ca -0.07 0.38 0.03 0.00 -1.10 0.00 0.00 62.75 61.98 1k44 n ILE 66 Cb 0.28 -1.38 -0.03 0.00 -0.84 0.00 0.00 39.64 37.67 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 -1.36 0.00 0.26 9.51 -1.04 -1.13 -4.50 114.28 116.03 1k44 n THR 67 Ca 0.00 -0.37 0.13 0.00 -2.04 0.00 0.00 64.05 61.77 1k44 n THR 67 Cb 0.01 1.00 0.69 0.00 -1.82 0.00 0.00 70.33 70.22 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 0.02 0.00 -5.24 8.00 4.64 -0.58 -3.46 113.55 116.93 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 0.14 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 62.20 1k44 h SER 68 CO 0.00 0.13 0.07 -0.83 -0.87 0.00 0.00 176.83 175.33 1k44 s GLY 69 N -4.21 0.93 0.74 -0.77 0.00 -1.26 -5.12 107.32 97.62 1k44 s GLY 69 Ca -0.02 -1.13 -0.11 0.00 0.00 0.00 0.00 44.72 43.45 1k44 s GLY 69 CO 0.59 -0.64 1.07 2.56 0.00 0.00 0.00 173.10 176.69 1k44 s PRO 70 N -2.52 2.60 0.17 2.90 0.04 -1.26 -4.60 135.00 132.33 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 -1.96 -0.05 0.00 0.04 0.00 0.00 34.50 32.51 1k44 s PRO 70 CO 0.16 -1.32 -0.00 0.14 0.04 0.00 0.00 177.00 176.02 1k44 s VAL 71 N -3.06 0.68 -0.18 -0.36 -7.23 -0.36 -3.93 120.40 105.96 1k44 s VAL 71 Ca 0.59 -1.98 -0.02 0.00 -1.81 0.00 0.00 61.98 58.76 1k44 s VAL 71 Cb -0.14 -2.10 -0.01 0.00 0.56 0.00 0.00 36.38 34.68 1k44 s VAL 71 CO 0.55 -0.49 -0.08 -0.69 -0.31 0.00 0.00 175.10 174.08 1k44 s VAL 72 N -3.65 3.26 0.02 1.32 1.01 -0.73 -1.10 120.40 120.52 1k44 s VAL 72 Ca 0.23 -0.55 0.03 0.00 0.00 0.00 0.00 61.98 61.70 1k44 s VAL 72 Cb 0.06 -2.44 -0.04 0.00 0.00 0.00 0.00 36.38 33.97 1k44 s VAL 72 CO 0.04 0.47 -0.05 0.00 0.00 0.00 0.00 175.10 175.55 1k44 s ALA 73 N 1.00 3.08 -0.01 5.51 0.00 0.38 -0.38 121.76 131.35 1k44 s ALA 73 Ca -0.00 -1.04 -0.20 0.00 0.00 0.00 0.00 51.96 50.72 1k44 s ALA 73 Cb -0.15 -1.15 0.04 0.00 0.00 0.00 0.00 23.12 21.86 1k44 s ALA 73 CO -0.00 0.63 0.43 0.00 0.00 0.00 0.00 175.76 176.82 1k44 s ALA 74 N -1.06 -1.10 -0.30 0.00 0.00 -0.10 -0.72 121.76 118.48 1k44 s ALA 74 Ca 0.19 0.59 -0.08 0.00 0.00 0.00 0.00 51.96 52.65 1k44 s ALA 74 Cb -0.11 0.12 0.01 0.00 0.00 0.00 0.00 23.12 23.13 1k44 s ALA 74 CO 0.09 -0.33 0.10 0.42 0.00 0.00 0.00 175.76 176.04 1k44 s ILE 75 N -1.55 4.13 -0.17 0.00 1.01 -0.17 -0.87 121.20 123.58 1k44 s ILE 75 Ca -0.11 -0.66 -0.11 0.00 0.00 0.00 0.00 60.65 59.78 1k44 s ILE 75 Cb -0.03 -3.14 -0.05 0.00 0.01 0.00 0.00 42.46 39.25 1k44 s ILE 75 CO 0.04 0.05 0.18 -0.69 0.00 0.00 0.00 174.94 174.52 1k44 s VAL 76 N 1.52 5.39 0.03 2.92 1.01 -0.35 -0.57 120.40 130.36 1k44 s VAL 76 Ca 0.03 0.30 0.06 0.00 0.00 0.00 0.00 61.98 62.37 1k44 s VAL 76 Cb -0.17 -3.51 -0.02 0.00 0.00 0.00 0.00 36.38 32.68 1k44 s VAL 76 CO 0.03 0.46 -0.18 -0.70 0.00 0.00 0.00 175.10 174.71 1k44 s GLU 77 N 0.15 1.25 0.00 2.72 2.12 -0.13 -0.86 118.70 123.95 1k44 s GLU 77 Ca 0.11 -0.84 0.00 0.00 0.36 0.00 0.00 54.97 54.61 1k44 s GLU 77 Cb -0.12 -1.31 0.00 0.00 0.26 0.00 0.00 34.13 32.96 1k44 s GLU 77 CO 0.01 0.34 0.00 0.41 -0.54 0.00 0.00 175.26 175.47 1k44 n GLY 78 N 1.98 1.01 3.70 -1.50 0.00 -0.58 -1.28 105.19 108.52 1k44 n GLY 78 Ca -0.17 -1.56 -0.42 0.00 0.00 0.00 0.00 46.02 43.87 1k44 n GLY 78 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 1k44 n THR 79 N -1.50 0.19 -2.11 2.61 -1.04 -1.26 -2.17 114.28 109.00 1k44 n THR 79 Ca 0.00 -0.03 -0.16 0.00 -2.04 0.00 0.00 64.05 61.82 1k44 n THR 79 Cb 0.00 -2.06 -0.03 0.00 -1.82 0.00 0.00 70.33 66.43 1k44 n THR 79 CO 0.00 0.00 0.00 0.54 -0.64 0.00 0.00 175.07 174.97 1k44 n ARG 80 N 4.85 -1.80 -0.26 -2.82 3.00 -1.26 -4.87 116.66 113.51 1k44 n ARG 80 Ca 0.17 0.81 0.07 0.00 -0.01 0.00 0.00 57.85 58.89 1k44 n ARG 80 Cb 0.36 -5.33 0.20 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 0.84 1.00 0.12 7.54 0.00 -1.71 0.11 119.26 127.16 1k44 h ALA 81 Ca -0.36 0.18 -0.00 0.00 0.00 0.00 0.00 54.91 54.73 1k44 h ALA 81 Cb 1.19 0.24 -0.00 0.00 0.00 0.00 0.00 17.79 19.22 1k44 h ALA 81 CO 0.45 -0.35 -0.07 0.82 0.00 0.00 0.00 179.25 180.10 1k44 h ILE 82 N 0.27 0.84 -0.21 0.00 2.04 -1.86 -0.96 117.51 117.63 1k44 h ILE 82 Ca 0.44 0.00 -0.14 0.00 1.00 0.00 0.00 64.86 66.15 1k44 h ILE 82 Cb 0.76 0.84 -0.01 0.00 -0.74 0.00 0.00 36.82 37.68 1k44 h ILE 82 CO -0.53 0.00 -0.47 0.00 0.00 0.00 0.00 178.15 177.15 1k44 h ALA 83 N 0.69 0.79 -0.28 1.87 0.00 -1.80 -2.93 119.26 117.60 1k44 h ALA 83 Ca -0.01 -0.47 -0.01 0.00 0.00 0.00 0.00 54.91 54.42 1k44 h ALA 83 Cb 0.16 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.84 1k44 h ALA 83 CO 0.01 0.66 0.13 0.00 0.00 0.00 0.00 179.25 180.05 1k44 h ALA 84 N 1.05 0.37 -0.56 0.00 0.00 -0.62 -0.44 119.26 119.07 1k44 h ALA 84 Ca 0.03 -0.10 -0.04 0.00 0.00 0.00 0.00 54.91 54.79 1k44 h ALA 84 Cb 0.98 -0.11 -0.03 0.00 0.00 0.00 0.00 17.79 18.63 1k44 h ALA 84 CO 0.09 -0.06 0.20 0.28 0.00 0.00 0.00 179.25 179.76 1k44 h VAL 85 N 0.32 1.21 -0.45 0.00 2.07 -1.19 -0.37 116.25 117.84 1k44 h VAL 85 Ca 0.10 -0.69 -0.06 0.00 0.82 0.00 0.00 66.70 66.87 1k44 h VAL 85 Cb 0.14 0.57 -0.02 0.00 -1.52 0.00 0.00 31.29 30.46 1k44 h VAL 85 CO -0.01 0.27 0.04 0.03 0.02 0.00 0.00 177.57 177.92 1k44 h ARG 86 N 0.81 0.76 -0.21 1.57 3.08 -1.29 -0.32 114.38 118.77 1k44 h ARG 86 Ca 0.19 -0.22 0.02 0.00 0.07 0.00 0.00 59.98 60.04 1k44 h ARG 86 Cb 0.20 -0.08 -0.02 0.00 0.08 0.00 0.00 29.97 30.15 1k44 h ARG 86 CO -0.01 0.80 0.09 0.37 -1.07 0.00 0.00 179.97 180.15 1k44 h GLN 87 N 0.61 0.19 -0.89 0.04 4.15 -0.63 -1.51 115.11 117.07 1k44 h GLN 87 Ca 0.13 -0.01 -0.00 0.00 0.77 0.00 0.00 58.65 59.54 1k44 h GLN 87 Cb 0.43 -0.04 -0.04 0.00 0.21 0.00 0.00 27.48 28.04 1k44 h GLN 87 CO 0.01 0.13 0.55 -0.07 -1.93 0.00 0.00 178.83 177.52 1k44 h LEU 88 N 0.20 1.05 -0.20 -2.39 4.07 -0.84 -3.18 115.31 114.02 1k44 h LEU 88 Ca 0.09 -0.06 -0.19 0.00 0.08 0.00 0.00 57.88 57.81 1k44 h LEU 88 Cb 0.04 -0.27 0.01 0.00 1.08 0.00 0.00 40.66 41.52 1k44 h LEU 88 CO -0.08 0.80 -0.60 0.00 -1.08 0.00 0.00 178.44 177.48 1k44 h ALA 89 N 1.30 0.34 0.00 1.53 0.00 -0.80 -1.08 119.26 120.55 1k44 h ALA 89 Ca 0.32 -0.53 0.00 0.00 0.00 0.00 0.00 54.91 54.69 1k44 h ALA 89 Cb -0.07 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 17.68 1k44 h ALA 89 CO -0.06 0.60 0.00 0.41 0.00 0.00 0.00 179.25 180.19 1k44 n GLY 90 N 0.54 0.07 3.51 0.00 0.00 -0.59 -1.88 105.19 106.85 1k44 n GLY 90 Ca -0.06 -1.77 -0.30 0.00 0.00 0.00 0.00 46.02 43.89 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 -1.52 0.18 -0.02 0.00 -1.26 -4.89 105.19 97.91 1k44 n GLY 91 Ca 0.00 -0.95 -0.06 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 -2.28 0.99 -3.53 2.61 2.02 -1.95 -3.38 112.91 107.40 1k44 h THR 92 Ca -0.53 -0.15 -0.60 0.00 0.77 0.00 0.00 66.41 65.90 1k44 h THR 92 Cb 1.31 0.51 -0.11 0.00 -1.74 0.00 0.00 68.15 68.12 1k44 h THR 92 CO 0.44 0.08 0.61 -0.62 0.37 0.00 0.00 175.52 176.41 1k44 s ASP 93 N -5.47 6.46 0.62 4.18 -1.08 -1.26 -4.58 116.67 115.53 1k44 s ASP 93 Ca -0.13 0.01 0.36 0.00 -0.52 0.00 0.00 52.55 52.28 1k44 s ASP 93 Cb 0.12 -2.46 1.98 0.00 -1.46 0.00 0.00 42.92 41.10 1k44 s ASP 93 CO 0.72 -1.13 2.11 1.55 0.52 0.00 0.00 175.17 178.94 1k44 h PRO 94 N 9.17 0.00 0.00 4.34 0.13 -1.83 0.11 132.00 143.92 1k44 h PRO 94 Ca -0.25 0.00 -0.27 0.00 -0.87 0.00 0.00 66.00 64.62 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 1.06 0.00 -2.02 0.28 -0.23 0.00 0.00 178.00 177.08 1k44 n VAL 95 N -2.89 1.03 -0.00 1.56 0.31 -1.26 -4.26 118.33 112.81 1k44 n VAL 95 Ca -0.02 -0.44 0.08 0.00 -0.01 0.00 0.00 64.34 63.95 1k44 n VAL 95 Cb 0.18 -1.03 -0.14 0.00 -0.91 0.00 0.00 33.84 31.94 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 -2.92 0.65 -0.02 5.55 6.02 -1.18 -4.70 117.38 120.78 1k44 n GLN 96 Ca -0.30 -0.11 -0.03 0.00 -0.01 0.00 0.00 57.00 56.55 1k44 n GLN 96 Cb 0.87 -1.58 -0.03 0.00 1.02 0.00 0.00 30.24 30.52 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 -2.31 1.88 -2.69 -1.58 0.00 0.22 -5.01 120.51 111.02 1k44 n ALA 97 Ca -0.07 -0.28 -0.41 0.00 0.00 0.00 0.00 53.44 52.68 1k44 n ALA 97 Cb 0.65 0.24 -0.04 0.00 0.00 0.00 0.00 19.45 20.30 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 3.22 0.44 0.00 0.00 -0.23 -4.02 121.76 119.05 1k44 s ALA 98 Ca -0.04 0.41 -0.19 0.00 0.00 0.00 0.00 51.96 52.14 1k44 s ALA 98 Cb 0.02 -3.21 -0.10 0.00 0.00 0.00 0.00 23.12 19.82 1k44 s ALA 98 CO 0.16 -0.18 0.93 0.00 0.00 0.00 0.00 175.76 176.68 1k44 s ALA 99 N 0.88 3.08 0.56 0.00 0.00 -1.26 -4.60 121.76 120.43 1k44 s ALA 99 Ca 0.47 0.30 -0.21 0.00 0.00 0.00 0.00 51.96 52.52 1k44 s ALA 99 Cb -0.20 -3.09 -0.04 0.00 0.00 0.00 0.00 23.12 19.78 1k44 s ALA 99 CO 0.25 0.06 1.30 -2.14 0.00 0.00 0.00 175.76 175.23 1k44 s PRO 100 N -3.38 3.11 0.00 0.00 0.02 -1.26 -2.10 135.00 131.38 1k44 s PRO 100 Ca 0.60 2.07 0.00 0.00 0.02 0.00 0.00 61.00 63.70 1k44 s PRO 100 Cb -0.09 -2.16 0.00 0.00 0.02 0.00 0.00 34.50 32.27 1k44 s PRO 100 CO 0.18 -1.17 0.00 0.41 -0.33 0.00 0.00 177.00 176.09 1k44 n GLY 101 N 0.68 2.40 3.98 0.52 0.00 -1.26 -4.96 105.19 106.55 1k44 n GLY 101 Ca 0.11 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.93 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 -2.63 2.78 0.07 2.61 -4.23 -0.89 -4.91 115.64 108.44 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 -3.01 -0.15 0.00 1.34 0.00 0.00 72.50 70.69 1k44 s THR 102 CO 0.00 -0.00 1.64 0.40 -0.54 0.00 0.00 174.62 176.12 1k44 h ILE 103 N 0.23 1.10 -0.25 2.99 2.04 -1.21 -1.05 117.51 121.36 1k44 h ILE 103 Ca -0.42 -0.28 -0.15 0.00 1.00 0.00 0.00 64.86 65.02 1k44 h ILE 103 Cb 1.29 1.21 -0.01 0.00 -0.74 0.00 0.00 36.82 38.58 1k44 h ILE 103 CO 0.50 0.08 -0.44 0.03 0.00 0.00 0.00 178.15 178.32 1k44 h ARG 104 N -0.05 0.64 -0.71 2.37 3.08 -1.64 -2.02 114.38 116.05 1k44 h ARG 104 Ca 0.01 -0.35 -0.06 0.00 0.07 0.00 0.00 59.98 59.65 1k44 h ARG 104 Cb 0.11 0.02 -0.03 0.00 0.08 0.00 0.00 29.97 30.15 1k44 h ARG 104 CO -0.00 0.96 0.22 0.78 -1.07 0.00 0.00 179.97 180.86 1k44 h GLY 105 N 0.99 1.18 1.65 0.04 0.00 -1.68 -0.67 103.07 104.59 1k44 h GLY 105 Ca 0.03 -0.69 -0.24 0.00 0.00 0.00 0.00 47.33 46.43 1k44 h GLY 105 CO 0.09 0.65 -1.24 -0.55 0.00 0.00 0.00 176.54 175.49 1k44 h ASP 106 N 1.06 0.06 0.00 0.19 3.32 -1.15 -3.42 116.42 116.48 1k44 h ASP 106 Ca 0.23 -0.08 0.00 0.00 0.02 0.00 0.00 57.03 57.20 1k44 h ASP 106 Cb 0.30 -0.02 0.00 0.00 0.22 0.00 0.00 39.33 39.83 1k44 h ASP 106 CO -0.01 1.06 -0.68 0.49 -1.72 0.00 0.00 179.24 178.38 1k44 n PHE 107 N -3.29 0.00 -4.17 4.55 3.72 -0.76 -5.07 117.46 112.44 1k44 n PHE 107 Ca -0.06 0.00 -0.23 0.00 -0.05 0.00 0.00 57.45 57.11 1k44 n PHE 107 Cb 0.98 -0.03 -0.06 0.00 -0.94 0.00 0.00 39.48 39.43 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 -1.76 3.44 0.00 4.37 0.00 -0.26 -5.04 121.76 122.50 1k44 s ALA 108 Ca -0.00 -1.45 0.00 0.00 0.00 0.00 0.00 51.96 50.51 1k44 s ALA 108 Cb 0.02 -1.14 0.00 0.00 0.00 0.00 0.00 23.12 22.00 1k44 s ALA 108 CO 0.10 0.31 0.00 1.28 0.00 0.00 0.00 175.76 177.45 1k44 n LEU 109 N -0.91 2.19 -4.54 0.00 4.32 -1.26 -4.63 117.00 112.17 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 0.58 0.00 -0.10 0.00 -1.62 0.00 0.00 43.42 42.28 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 -2.00 1.95 0.29 3.23 2.02 -1.26 -4.45 118.70 118.48 1k44 s GLU 110 Ca 0.00 -1.27 0.01 0.00 0.02 0.00 0.00 54.97 53.73 1k44 s GLU 110 Cb 0.00 -2.12 0.44 0.00 0.10 0.00 0.00 34.13 32.55 1k44 s GLU 110 CO 0.00 0.44 1.80 1.15 0.02 0.00 0.00 175.26 178.67 1k44 h THR 111 N 2.97 1.23 -0.65 3.63 2.02 -1.97 -2.87 112.91 117.27 1k44 h THR 111 Ca -0.47 -0.96 0.04 0.00 0.77 0.00 0.00 66.41 65.79 1k44 h THR 111 Cb 1.20 0.96 -0.05 0.00 -1.74 0.00 0.00 68.15 68.52 1k44 h THR 111 CO 0.52 0.33 0.38 1.56 0.37 0.00 0.00 175.52 178.68 1k44 h GLN 112 N 0.62 0.71 -2.47 6.66 7.50 -1.96 -3.17 115.11 123.00 1k44 h GLN 112 Ca 0.12 -0.04 -0.69 0.00 0.50 0.00 0.00 58.65 58.54 1k44 h GLN 112 Cb 0.43 -0.16 -0.36 0.00 0.05 0.00 0.00 27.48 27.44 1k44 h GLN 112 CO 0.02 0.47 0.01 1.19 -1.50 0.00 0.00 178.83 179.02 1k44 n PHE 113 N -4.75 3.11 -1.17 2.96 3.72 -1.09 -4.84 117.46 115.40 1k44 n PHE 113 Ca 0.07 -3.47 -0.19 0.00 -0.05 0.00 0.00 57.45 53.82 1k44 n PHE 113 Cb 0.12 -0.85 0.22 0.00 -0.94 0.00 0.00 39.48 38.03 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 0.88 4.09 0.00 4.37 0.23 -1.20 -4.53 115.26 119.10 1k44 n ASN 114 Ca 0.30 -3.49 0.00 0.00 -0.53 0.00 0.00 54.58 50.85 1k44 n ASN 114 Cb 0.37 -0.81 0.00 0.00 -2.08 0.00 0.00 39.78 37.26 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 -0.85 0.00 -4.26 -4.53 4.77 -1.26 -4.80 117.00 106.07 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 1.60 0.00 -0.10 0.00 -2.33 0.00 0.00 43.42 42.59 1k44 n LEU 115 CO 0.56 0.00 -0.28 0.54 -1.33 0.00 0.00 177.39 176.88 1k44 s VAL 116 N 0.00 0.48 0.00 4.08 0.11 -1.26 -0.80 120.40 123.02 1k44 s VAL 116 Ca 0.00 -1.98 0.00 0.00 -2.93 0.00 0.00 61.98 57.07 1k44 s VAL 116 Cb 0.00 -2.37 -0.00 0.00 -1.53 0.00 0.00 36.38 32.48 1k44 s VAL 116 CO 0.00 -0.23 -0.00 -2.28 -3.33 0.00 0.00 175.10 169.26 1k44 s HIS 117 N -3.80 0.02 0.02 1.54 2.46 0.06 -4.92 115.29 110.68 1k44 s HIS 117 Ca 0.31 -0.02 0.03 0.00 0.47 0.00 0.00 55.06 55.85 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 0.09 -0.01 -0.08 0.20 -2.47 0.00 0.00 174.74 172.47 1k44 s GLY 118 N -0.06 0.48 0.37 1.59 0.00 -1.26 -1.04 107.32 107.40 1k44 s GLY 118 Ca -0.01 -0.58 -0.28 0.00 0.00 0.00 0.00 44.72 43.85 1k44 s GLY 118 CO -0.00 -0.58 1.49 -0.56 0.00 0.00 0.00 173.10 173.45 1k44 s SER 119 N -0.93 6.35 0.00 1.64 0.01 -1.02 -4.90 113.70 114.85 1k44 s SER 119 Ca -0.03 3.04 0.27 0.00 1.31 0.00 0.00 55.95 60.54 1k44 s SER 119 Cb -0.07 -2.67 0.81 0.00 0.21 0.00 0.00 66.02 64.31 1k44 s SER 119 CO 0.00 -0.87 1.60 -0.90 0.41 0.00 0.00 173.24 173.48 1k44 n ASP 120 N 0.59 1.09 -3.63 2.44 5.68 -1.26 -4.84 116.55 116.62 1k44 n ASP 120 Ca 0.01 -0.98 -0.06 0.00 -0.50 0.00 0.00 54.79 53.27 1k44 n ASP 120 Cb 0.39 0.11 -0.02 0.00 -1.14 0.00 0.00 41.12 40.46 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 -2.42 -0.27 0.32 -1.12 1.04 -1.26 -5.00 113.70 104.98 1k44 s SER 121 Ca 0.27 -0.21 -0.00 0.00 0.48 0.00 0.00 55.95 56.48 1k44 s SER 121 Cb 0.20 0.44 0.52 0.00 0.10 0.00 0.00 66.02 67.28 1k44 s SER 121 CO 0.49 -0.77 1.97 0.00 0.98 0.00 0.00 173.24 175.91 1k44 h ALA 122 N 2.00 1.48 -0.20 5.32 0.00 -1.95 0.31 119.26 126.21 1k44 h ALA 122 Ca -0.23 -0.05 -0.08 0.00 0.00 0.00 0.00 54.91 54.55 1k44 h ALA 122 Cb 1.24 -0.30 -0.00 0.00 0.00 0.00 0.00 17.79 18.73 1k44 h ALA 122 CO 0.28 0.47 -0.18 1.49 0.00 0.00 0.00 179.25 181.30 1k44 h GLU 123 N 1.02 0.48 -0.04 0.00 4.81 -2.00 -2.26 114.58 116.60 1k44 h GLU 123 Ca 0.30 -0.25 -0.09 0.00 -0.13 0.00 0.00 59.36 59.19 1k44 h GLU 123 Cb -0.06 0.01 -0.01 0.00 0.63 0.00 0.00 28.75 29.32 1k44 h GLU 123 CO -0.07 0.82 -0.39 1.03 -0.73 0.00 0.00 179.01 179.67 1k44 h SER 124 N 0.16 0.08 -0.03 1.04 0.87 -1.82 -2.56 113.55 111.28 1k44 h SER 124 Ca 0.03 -0.03 -0.01 0.00 -1.23 0.00 0.00 61.79 60.56 1k44 h SER 124 Cb 0.72 -0.02 -0.00 0.00 -0.44 0.00 0.00 62.40 62.66 1k44 h SER 124 CO 0.05 0.46 -0.02 0.00 -0.53 0.00 0.00 176.83 176.79 1k44 h ALA 125 N 1.55 0.04 -1.00 6.23 0.00 -0.27 -0.90 119.26 124.91 1k44 h ALA 125 Ca 0.00 -0.23 0.08 0.00 0.00 0.00 0.00 54.91 54.77 1k44 h ALA 125 Cb 0.71 -0.01 -0.07 0.00 0.00 0.00 0.00 17.79 18.42 1k44 h ALA 125 CO 0.05 -0.22 0.64 0.37 0.00 0.00 0.00 179.25 180.09 1k44 h GLN 126 N -0.35 1.10 -0.17 0.00 4.15 -1.33 0.19 115.11 118.70 1k44 h GLN 126 Ca 0.01 -0.07 -0.06 0.00 0.77 0.00 0.00 58.65 59.30 1k44 h GLN 126 Cb 0.46 -0.25 -0.00 0.00 0.21 0.00 0.00 27.48 27.89 1k44 h GLN 126 CO 0.00 0.73 -0.11 -0.09 -1.93 0.00 0.00 178.83 177.43 1k44 h ARG 127 N 1.13 0.37 -0.24 1.69 2.43 -1.35 -2.78 114.38 115.63 1k44 h ARG 127 Ca 0.45 -0.18 -0.15 0.00 -0.81 0.00 0.00 59.98 59.30 1k44 h ARG 127 Cb 0.24 -0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 29.78 1k44 h ARG 127 CO -0.20 0.71 -0.45 0.93 -1.51 0.00 0.00 179.97 179.45 1k44 h GLU 128 N 0.04 0.62 0.47 0.20 5.08 -0.66 -2.26 114.58 118.06 1k44 h GLU 128 Ca 0.03 -0.34 -0.02 0.00 -1.00 0.00 0.00 59.36 58.03 1k44 h GLU 128 Cb 0.61 0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.89 1k44 h GLU 128 CO 0.03 0.95 -0.23 0.82 -1.00 0.00 0.00 179.01 179.58 1k44 h ILE 129 N 0.50 0.53 -1.00 3.13 1.08 -0.69 -1.34 117.51 119.72 1k44 h ILE 129 Ca 0.03 0.00 0.17 0.00 -0.39 0.00 0.00 64.86 64.67 1k44 h ILE 129 Cb 0.98 0.53 -0.10 0.00 -3.07 0.00 0.00 36.82 35.16 1k44 h ILE 129 CO 0.09 0.00 0.62 0.00 -0.69 0.00 0.00 178.15 178.17 1k44 h ALA 130 N -0.10 1.66 -0.24 1.87 0.00 -1.47 0.30 119.26 121.27 1k44 h ALA 130 Ca -0.06 0.05 -0.17 0.00 0.00 0.00 0.00 54.91 54.73 1k44 h ALA 130 Cb 0.49 -0.13 -0.00 0.00 0.00 0.00 0.00 17.79 18.15 1k44 h ALA 130 CO 0.10 0.02 -0.52 1.25 0.00 0.00 0.00 179.25 180.10 1k44 h LEU 131 N 0.82 0.78 0.00 0.00 5.85 -1.06 -3.13 115.31 118.57 1k44 h LEU 131 Ca 0.54 -0.41 -0.23 0.00 0.84 0.00 0.00 57.88 58.62 1k44 h LEU 131 Cb 0.77 -0.22 -0.04 0.00 0.37 0.00 0.00 40.66 41.53 1k44 h LEU 131 CO -0.32 1.15 -2.02 0.79 -0.34 0.00 0.00 178.44 177.70 1k44 n TRP 132 N -3.99 0.31 -3.39 1.25 7.02 -0.53 -4.63 117.44 113.48 1k44 n TRP 132 Ca -0.03 0.11 -0.26 0.00 -1.02 0.00 0.00 57.50 56.29 1k44 n TRP 132 Cb 0.60 -0.92 -0.08 0.00 -2.42 0.00 0.00 31.31 28.48 1k44 n TRP 132 CO 0.00 0.00 0.00 1.19 -2.02 0.00 0.00 177.69 176.86 1k44 n PHE 133 N -2.70 1.49 -1.70 -5.99 3.72 0.10 -5.09 117.46 107.29 1k44 n PHE 133 Ca -0.20 -3.84 -0.43 0.00 -0.05 0.00 0.00 57.45 52.94 1k44 n PHE 133 Cb 0.94 -0.38 -0.03 0.00 -0.94 0.00 0.00 39.48 39.07 1k44 n PHE 133 CO 0.00 0.00 0.00 -2.30 -0.05 0.00 0.00 176.76 174.41 1k44 n PRO 134 N 1.45 2.74 0.00 -1.08 -0.02 -1.18 -1.75 135.00 135.16 1k44 n PRO 134 Ca 0.25 0.99 0.00 0.00 -2.02 0.00 0.00 63.50 62.73 1k44 n PRO 134 Cb 0.46 -2.86 0.00 0.00 -0.02 0.00 0.00 33.50 31.08 1k44 n PRO 134 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1k44 n GLY 135 N 4.06 2.99 0.00 -1.23 0.00 -1.26 -5.12 105.19 104.62 1k44 n GLY 135 Ca 0.17 0.00 0.11 0.00 0.00 0.00 0.00 46.02 46.30 1k44 n GLY 135 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32