#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 2.15 0.05 -2.82 -1.05 -0.97 -4.82 118.70 111.24 1k44 s GLU 3 Ca 0.00 -1.47 0.03 0.00 -0.15 0.00 0.00 54.97 53.38 1k44 s GLU 3 Cb 0.00 -2.56 -0.03 0.00 -0.44 0.00 0.00 34.13 31.10 1k44 s GLU 3 CO 0.00 -1.00 -0.09 1.03 0.95 0.00 0.00 175.26 176.15 1k44 s ARG 4 N -4.79 0.58 0.09 -4.83 0.52 -1.26 -1.78 118.95 107.47 1k44 s ARG 4 Ca 0.63 -0.80 -0.06 0.00 -0.52 0.00 0.00 55.73 54.97 1k44 s ARG 4 Cb -0.06 -0.37 -0.01 0.00 0.52 0.00 0.00 34.95 35.02 1k44 s ARG 4 CO 0.40 0.07 0.13 -0.08 0.02 0.00 0.00 175.30 175.84 1k44 s THR 5 N -1.41 0.16 -0.13 0.02 -1.32 -0.34 -4.71 115.64 107.89 1k44 s THR 5 Ca -0.08 -1.41 -0.06 0.00 -1.21 0.00 0.00 61.69 58.93 1k44 s THR 5 Cb -0.10 -1.47 -0.04 0.00 -1.51 0.00 0.00 72.50 69.39 1k44 s THR 5 CO 0.01 -0.71 0.10 -0.22 -2.21 0.00 0.00 174.62 171.59 1k44 s LEU 6 N -2.90 4.15 -0.06 9.08 2.96 -1.26 -1.45 118.68 129.20 1k44 s LEU 6 Ca 0.08 0.34 0.03 0.00 -0.22 0.00 0.00 54.13 54.35 1k44 s LEU 6 Cb 0.06 -2.01 0.00 0.00 0.50 0.00 0.00 46.19 44.74 1k44 s LEU 6 CO -0.09 0.35 -0.17 -0.69 -1.32 0.00 0.00 176.35 174.43 1k44 s VAL 7 N -0.68 1.45 -0.07 1.68 1.01 -0.35 -2.46 120.40 120.99 1k44 s VAL 7 Ca 0.12 -0.69 0.05 0.00 0.00 0.00 0.00 61.98 61.46 1k44 s VAL 7 Cb -0.12 -1.28 -0.00 0.00 0.00 0.00 0.00 36.38 34.98 1k44 s VAL 7 CO 0.02 0.42 -0.22 -0.76 0.00 0.00 0.00 175.10 174.57 1k44 s LEU 8 N 0.35 2.01 -0.38 3.92 1.43 -0.27 -1.09 118.68 124.66 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 -1.26 0.05 0.00 0.03 0.00 0.00 46.19 44.86 1k44 s LEU 8 CO 0.04 0.18 0.21 -0.63 0.23 0.00 0.00 176.35 176.39 1k44 s ILE 9 N 0.09 4.35 0.95 -0.59 1.01 0.31 -0.84 121.20 126.48 1k44 s ILE 9 Ca -0.09 -1.07 -0.12 0.00 0.00 0.00 0.00 60.65 59.37 1k44 s ILE 9 Cb -0.15 -3.51 0.16 0.00 0.01 0.00 0.00 42.46 38.97 1k44 s ILE 9 CO 0.05 -0.32 1.09 -0.54 0.00 0.00 0.00 174.94 175.22 1k44 s LYS 10 N 1.49 0.79 0.33 2.79 1.02 0.27 -1.98 119.74 124.45 1k44 s LYS 10 Ca 0.02 0.86 0.11 0.00 0.02 0.00 0.00 55.97 56.97 1k44 s LYS 10 Cb -0.20 -1.75 0.92 0.00 -0.52 0.00 0.00 37.83 36.27 1k44 s LYS 10 CO 0.05 -2.57 1.74 -1.35 -0.92 0.00 0.00 175.35 172.29 1k44 h PRO 11 N -1.79 0.54 -0.16 -1.68 0.11 -1.87 0.17 132.00 127.32 1k44 h PRO 11 Ca -0.51 -0.03 -0.08 0.00 0.11 0.00 0.00 66.00 65.49 1k44 h PRO 11 Cb 1.30 -0.12 -0.01 0.00 0.11 0.00 0.00 31.00 32.27 1k44 h PRO 11 CO 0.53 0.36 -0.25 0.38 -0.21 0.00 0.00 178.00 178.81 1k44 h ASP 12 N 0.56 0.29 -0.07 -2.05 2.03 -1.91 0.54 116.42 115.81 1k44 h ASP 12 Ca 0.64 -0.09 -0.12 0.00 -0.73 0.00 0.00 57.03 56.73 1k44 h ASP 12 Cb 1.27 -0.08 -0.01 0.00 -0.83 0.00 0.00 39.33 39.68 1k44 h ASP 12 CO -0.45 0.55 -0.35 1.23 -1.03 0.00 0.00 179.24 179.18 1k44 h GLY 13 N 0.98 0.62 0.89 7.15 0.00 -0.87 -2.15 103.07 109.69 1k44 h GLY 13 Ca 0.04 -0.58 -0.16 0.00 0.00 0.00 0.00 47.33 46.63 1k44 h GLY 13 CO 0.04 0.53 -0.56 -2.22 0.00 0.00 0.00 176.54 174.33 1k44 h ILE 14 N 0.48 1.37 0.00 2.60 2.04 -0.94 -2.17 117.51 120.89 1k44 h ILE 14 Ca 0.05 -1.90 -0.02 0.00 1.00 0.00 0.00 64.86 63.98 1k44 h ILE 14 Cb 0.84 2.27 -0.00 0.00 -0.74 0.00 0.00 36.82 39.19 1k44 h ILE 14 CO 0.07 0.57 -0.11 -0.08 0.00 0.00 0.00 178.15 178.60 1k44 h GLU 15 N 0.11 0.00 -0.34 2.37 4.81 -0.83 -1.46 114.58 119.23 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 1.22 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.60 1k44 h GLU 15 CO 0.11 0.11 0.00 0.54 -0.73 0.00 0.00 179.01 179.05 1k44 n ARG 16 N -4.33 1.98 -3.45 1.92 1.74 -0.82 -4.96 116.66 108.75 1k44 n ARG 16 Ca -0.03 -1.50 -0.19 0.00 -0.77 0.00 0.00 57.85 55.37 1k44 n ARG 16 Cb 0.19 -1.38 0.07 0.00 -1.02 0.00 0.00 32.46 30.31 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 0.71 -4.04 -0.08 5.56 6.02 -0.55 -4.94 117.38 120.07 1k44 n GLN 17 Ca 0.16 0.76 0.06 0.00 -0.01 0.00 0.00 57.00 57.97 1k44 n GLN 17 Cb 0.38 -5.52 0.10 0.00 1.02 0.00 0.00 30.24 26.23 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 -3.83 2.39 0.25 1.08 4.77 -0.82 -4.78 117.00 116.05 1k44 n LEU 18 Ca -0.19 -2.66 -0.16 0.00 -0.03 0.00 0.00 56.01 52.98 1k44 n LEU 18 Cb 0.64 -0.28 -0.08 0.00 -2.33 0.00 0.00 43.42 41.37 1k44 n LEU 18 CO 0.62 0.64 0.68 0.40 -1.33 0.00 0.00 177.39 178.40 1k44 h ILE 19 N 0.25 0.42 -0.76 -0.08 2.04 -1.90 -1.07 117.51 116.41 1k44 h ILE 19 Ca 0.00 0.00 -0.03 0.00 1.00 0.00 0.00 64.86 65.83 1k44 h ILE 19 Cb 0.85 0.42 -0.03 0.00 -0.74 0.00 0.00 36.82 37.31 1k44 h ILE 19 CO 0.02 0.00 0.35 1.23 0.00 0.00 0.00 178.15 179.75 1k44 h GLY 20 N -0.68 1.19 0.85 5.37 0.00 -1.97 -1.72 103.07 106.10 1k44 h GLY 20 Ca -0.04 -0.60 0.01 0.00 0.00 0.00 0.00 47.33 46.70 1k44 h GLY 20 CO 0.02 0.57 -0.03 -2.09 0.00 0.00 0.00 176.54 175.02 1k44 h GLU 21 N 1.08 -0.02 -0.64 4.80 4.57 -1.84 0.19 114.58 122.71 1k44 h GLU 21 Ca 0.26 0.00 -0.01 0.00 -1.18 0.00 0.00 59.36 58.43 1k44 h GLU 21 Cb 0.14 0.00 -0.03 0.00 -0.16 0.00 0.00 28.75 28.70 1k44 h GLU 21 CO -0.03 -0.01 0.35 0.82 -1.18 0.00 0.00 179.01 178.95 1k44 h ILE 22 N -0.02 1.21 -0.45 2.32 2.04 -1.06 -2.27 117.51 119.28 1k44 h ILE 22 Ca 0.03 -0.53 -0.12 0.00 1.00 0.00 0.00 64.86 65.25 1k44 h ILE 22 Cb 0.07 0.38 -0.01 0.00 -0.74 0.00 0.00 36.82 36.52 1k44 h ILE 22 CO -0.08 0.23 -0.18 0.40 0.00 0.00 0.00 178.15 178.52 1k44 h ILE 23 N 0.88 1.27 -0.70 -0.67 2.04 -1.05 -2.88 117.51 116.40 1k44 h ILE 23 Ca 0.23 -1.33 0.08 0.00 1.00 0.00 0.00 64.86 64.84 1k44 h ILE 23 Cb 0.05 1.18 -0.07 0.00 -0.74 0.00 0.00 36.82 37.25 1k44 h ILE 23 CO -0.04 0.45 0.36 0.28 0.00 0.00 0.00 178.15 179.21 1k44 h SER 24 N 0.75 0.49 -0.49 1.72 0.02 -0.39 0.53 113.55 116.18 1k44 h SER 24 Ca 0.10 0.05 -0.02 0.00 -0.84 0.00 0.00 61.79 61.08 1k44 h SER 24 Cb 0.75 -0.03 -0.03 0.00 0.14 0.00 0.00 62.40 63.23 1k44 h SER 24 CO 0.06 0.29 0.23 0.03 -1.14 0.00 0.00 176.83 176.30 1k44 h ARG 25 N 0.62 0.75 -0.25 3.45 3.08 -1.28 0.15 114.38 120.91 1k44 h ARG 25 Ca 0.34 -0.10 -0.12 0.00 0.07 0.00 0.00 59.98 60.17 1k44 h ARG 25 Cb 0.32 -0.14 -0.00 0.00 0.08 0.00 0.00 29.97 30.23 1k44 h ARG 25 CO -0.25 0.60 -0.30 0.82 -1.07 0.00 0.00 179.97 179.78 1k44 h ILE 26 N 0.75 1.31 -0.38 2.04 2.04 -1.05 -2.80 117.51 119.42 1k44 h ILE 26 Ca 0.18 -1.48 -0.04 0.00 1.00 0.00 0.00 64.86 64.52 1k44 h ILE 26 Cb 0.11 1.67 -0.02 0.00 -0.74 0.00 0.00 36.82 37.85 1k44 h ILE 26 CO -0.02 0.47 0.08 -0.33 0.00 0.00 0.00 178.15 178.34 1k44 h GLU 27 N 0.37 0.62 0.00 2.37 5.08 -0.35 -2.77 114.58 119.90 1k44 h GLU 27 Ca 0.03 -0.16 0.00 0.00 -1.00 0.00 0.00 59.36 58.24 1k44 h GLU 27 Cb 0.87 -0.08 0.00 0.00 0.50 0.00 0.00 28.75 30.05 1k44 h GLU 27 CO 0.07 0.66 0.00 0.07 -1.00 0.00 0.00 179.01 178.82 1k44 h ARG 28 N 0.47 0.00 0.00 2.33 0.11 -0.77 -1.65 114.38 114.86 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 0.34 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.42 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 -2.38 0.23 0.00 0.08 3.00 -1.06 -4.89 118.16 113.15 1k44 n LYS 29 Ca 0.02 0.26 0.00 0.00 -0.00 0.00 0.00 58.31 58.59 1k44 n LYS 29 Cb 0.27 -1.81 0.00 0.00 0.00 0.00 0.00 35.03 33.50 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 1.00 0.71 3.91 3.14 0.00 -0.62 -5.09 105.19 108.23 1k44 n GLY 30 Ca 0.05 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.80 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 3.66 0.06 0.99 1.43 -1.12 -4.93 118.68 118.77 1k44 s LEU 31 Ca 0.00 0.91 0.08 0.00 -1.03 0.00 0.00 54.13 54.09 1k44 s LEU 31 Cb 0.00 -3.85 -0.03 0.00 0.03 0.00 0.00 46.19 42.33 1k44 s LEU 31 CO 0.00 -0.55 -0.20 0.42 0.23 0.00 0.00 176.35 176.24 1k44 s THR 32 N -2.70 2.64 -0.51 5.49 -4.23 -0.35 -4.39 115.64 111.58 1k44 s THR 32 Ca 0.47 -1.32 -0.23 0.00 -1.18 0.00 0.00 61.69 59.44 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 0.44 0.29 0.81 -0.63 -0.54 0.00 0.00 174.62 174.99 1k44 s ILE 33 N -0.95 4.59 -0.07 2.99 1.09 -1.26 -0.79 121.20 126.80 1k44 s ILE 33 Ca 0.15 0.13 0.14 0.00 -1.10 0.00 0.00 60.65 59.96 1k44 s ILE 33 Cb -0.10 -4.41 -0.11 0.00 -1.06 0.00 0.00 42.46 36.77 1k44 s ILE 33 CO 0.05 -0.92 1.03 0.00 -0.10 0.00 0.00 174.94 175.01 1k44 h ALA 34 N 9.13 0.63 -2.89 9.38 0.00 -0.97 -3.47 119.26 131.08 1k44 h ALA 34 Ca -0.26 -0.87 -0.14 0.00 0.00 0.00 0.00 54.91 53.64 1k44 h ALA 34 Cb 1.08 0.15 -0.24 0.00 0.00 0.00 0.00 17.79 18.78 1k44 h ALA 34 CO 1.02 1.02 -0.34 0.00 0.00 0.00 0.00 179.25 180.95 1k44 s ALA 35 N -2.84 -0.77 -0.15 0.00 0.00 -1.15 -4.91 121.76 111.94 1k44 s ALA 35 Ca -0.01 0.78 -0.07 0.00 0.00 0.00 0.00 51.96 52.66 1k44 s ALA 35 Cb 0.08 -0.41 0.06 0.00 0.00 0.00 0.00 23.12 22.85 1k44 s ALA 35 CO 0.80 -0.17 0.35 -1.17 0.00 0.00 0.00 175.76 175.57 1k44 s LEU 36 N -0.11 -0.03 -0.24 0.00 2.96 -1.26 -1.03 118.68 118.97 1k44 s LEU 36 Ca -0.03 0.77 -0.16 0.00 -0.22 0.00 0.00 54.13 54.50 1k44 s LEU 36 Cb -0.03 1.12 0.07 0.00 0.50 0.00 0.00 46.19 47.85 1k44 s LEU 36 CO 0.01 -0.19 0.61 -1.58 -1.32 0.00 0.00 176.35 173.88 1k44 s GLN 37 N 1.58 0.65 -0.11 1.98 0.74 0.09 -5.00 119.66 119.58 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 0.17 -0.05 0.00 1.10 0.00 0.00 33.01 34.13 1k44 s GLN 37 CO -0.11 -0.13 0.43 -1.17 -0.55 0.00 0.00 175.29 173.75 1k44 s LEU 38 N 1.21 4.30 0.14 3.68 2.96 -1.26 -0.49 118.68 129.22 1k44 s LEU 38 Ca -0.07 0.77 -0.24 0.00 -0.22 0.00 0.00 54.13 54.36 1k44 s LEU 38 Cb -0.06 -2.61 0.07 0.00 0.50 0.00 0.00 46.19 44.09 1k44 s LEU 38 CO -0.12 0.07 0.75 0.00 -1.32 0.00 0.00 176.35 175.73 1k44 s ARG 39 N 0.35 1.25 0.46 1.98 1.04 -0.16 -4.98 118.95 118.90 1k44 s ARG 39 Ca 0.23 -0.56 -0.04 0.00 -1.04 0.00 0.00 55.73 54.32 1k44 s ARG 39 Cb -0.15 0.51 -0.04 0.00 -2.04 0.00 0.00 34.95 33.24 1k44 s ARG 39 CO 0.09 -0.56 0.75 0.95 -0.04 0.00 0.00 175.30 176.49 1k44 s THR 40 N -3.55 4.92 -0.12 4.99 -4.23 -1.26 -0.99 115.64 115.40 1k44 s THR 40 Ca 0.06 0.09 0.02 0.00 -1.18 0.00 0.00 61.69 60.68 1k44 s THR 40 Cb -0.02 -3.86 -0.00 0.00 1.34 0.00 0.00 72.50 69.96 1k44 s THR 40 CO -0.06 -0.80 -0.20 -0.69 -0.54 0.00 0.00 174.62 172.34 1k44 s VAL 41 N -2.68 2.37 0.44 2.29 1.01 -1.26 -4.93 120.40 117.63 1k44 s VAL 41 Ca 0.46 -0.89 -0.11 0.00 0.00 0.00 0.00 61.98 61.44 1k44 s VAL 41 Cb -0.10 -1.95 -0.06 0.00 0.00 0.00 0.00 36.38 34.26 1k44 s VAL 41 CO 0.44 0.54 0.82 -0.94 0.00 0.00 0.00 175.10 175.95 1k44 s SER 42 N 0.53 6.49 0.36 3.32 1.04 -1.26 -4.69 113.70 119.50 1k44 s SER 42 Ca -0.12 1.19 0.11 0.00 0.48 0.00 0.00 55.95 57.61 1k44 s SER 42 Cb -0.17 -2.35 0.89 0.00 0.10 0.00 0.00 66.02 64.49 1k44 s SER 42 CO 0.04 -0.47 1.82 0.00 0.98 0.00 0.00 173.24 175.62 1k44 h ALA 43 N 1.01 1.92 0.90 5.32 0.00 -1.98 -0.08 119.26 126.36 1k44 h ALA 43 Ca -0.47 0.04 -0.04 0.00 0.00 0.00 0.00 54.91 54.44 1k44 h ALA 43 Cb 1.19 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.91 1k44 h ALA 43 CO 0.63 -0.23 -0.48 1.49 0.00 0.00 0.00 179.25 180.66 1k44 h GLU 44 N 0.62 -1.22 -0.58 0.00 4.81 -1.99 -0.24 114.58 115.97 1k44 h GLU 44 Ca 0.51 0.08 0.07 0.00 -0.13 0.00 0.00 59.36 59.90 1k44 h GLU 44 Cb 0.98 0.28 -0.06 0.00 0.63 0.00 0.00 28.75 30.58 1k44 h GLU 44 CO -0.26 -0.82 0.26 1.25 -0.73 0.00 0.00 179.01 178.71 1k44 h LEU 45 N -1.27 0.32 -0.76 1.64 5.85 -1.75 0.01 115.31 119.35 1k44 h LEU 45 Ca -0.12 0.05 0.05 0.00 0.84 0.00 0.00 57.88 58.70 1k44 h LEU 45 Cb 0.99 0.00 -0.05 0.00 0.37 0.00 0.00 40.66 41.97 1k44 h LEU 45 CO 0.17 0.21 0.47 0.00 -0.34 0.00 0.00 178.44 178.94 1k44 h ALA 46 N 1.35 1.02 -0.60 1.25 0.00 -0.91 0.17 119.26 121.55 1k44 h ALA 46 Ca 0.27 -0.01 -0.10 0.00 0.00 0.00 0.00 54.91 55.07 1k44 h ALA 46 Cb 0.26 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 17.82 1k44 h ALA 46 CO -0.23 0.21 -0.03 0.77 0.00 0.00 0.00 179.25 179.97 1k44 h SER 47 N 0.88 1.06 -0.37 0.00 0.02 -0.22 -0.14 113.55 114.78 1k44 h SER 47 Ca 0.32 -0.31 -0.04 0.00 -0.84 0.00 0.00 61.79 60.92 1k44 h SER 47 Cb 0.11 -0.29 -0.01 0.00 0.14 0.00 0.00 62.40 62.35 1k44 h SER 47 CO -0.15 1.12 0.06 1.56 -1.14 0.00 0.00 176.83 178.28 1k44 h GLN 48 N 0.97 0.61 0.12 3.45 4.20 -0.31 -2.11 115.11 122.04 1k44 h GLN 48 Ca 0.17 -0.16 -0.01 0.00 0.06 0.00 0.00 58.65 58.71 1k44 h GLN 48 Cb 0.59 -0.07 0.00 0.00 0.30 0.00 0.00 27.48 28.30 1k44 h GLN 48 CO 0.04 0.67 -0.06 1.25 -0.67 0.00 0.00 178.83 180.06 1k44 h HIS 49 N 0.45 -0.15 -0.41 2.96 2.76 -0.53 -3.06 115.15 117.15 1k44 h HIS 49 Ca 0.11 -0.00 -0.16 0.00 -2.20 0.00 0.00 60.37 58.12 1k44 h HIS 49 Cb 0.35 0.05 -0.09 0.00 1.55 0.00 0.00 27.41 29.27 1k44 h HIS 49 CO 0.02 0.06 0.20 0.66 -1.30 0.00 0.00 177.93 177.57 1k44 n TYR 50 N -5.08 1.34 -0.33 5.26 4.01 -0.08 -4.57 117.16 117.72 1k44 n TYR 50 Ca -0.08 -0.85 0.21 0.00 -0.16 0.00 0.00 57.90 57.02 1k44 n TYR 50 Cb 0.16 -0.48 0.48 0.00 -0.31 0.00 0.00 39.34 39.19 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 2.11 2.13 -0.78 -0.72 0.00 -1.27 -1.81 119.26 118.92 1k44 h ALA 51 Ca 0.19 0.07 0.15 0.00 0.00 0.00 0.00 54.91 55.32 1k44 h ALA 51 Cb 1.66 0.02 -0.05 0.00 0.00 0.00 0.00 17.79 19.42 1k44 h ALA 51 CO 0.43 -0.54 0.52 0.93 0.00 0.00 0.00 179.25 180.58 1k44 h GLU 52 N 0.44 0.44 -0.79 0.00 5.08 -1.87 -2.59 114.58 115.28 1k44 h GLU 52 Ca 0.60 -0.03 -0.39 0.00 -1.00 0.00 0.00 59.36 58.54 1k44 h GLU 52 Cb 1.42 -0.10 -0.23 0.00 0.50 0.00 0.00 28.75 30.34 1k44 h GLU 52 CO -0.32 0.29 0.42 0.72 -1.00 0.00 0.00 179.01 179.11 1k44 n HIS 53 N -4.49 2.46 -0.29 4.33 8.25 -0.68 -4.77 115.22 120.04 1k44 n HIS 53 Ca 0.15 -1.71 0.11 0.00 -0.26 0.00 0.00 57.72 56.01 1k44 n HIS 53 Cb 0.53 -0.79 0.26 0.00 1.12 0.00 0.00 29.99 31.11 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 1.18 0.26 -0.61 -0.41 4.57 -1.58 -2.39 114.58 115.60 1k44 h GLU 54 Ca 0.48 -0.02 0.00 0.00 -1.18 0.00 0.00 59.36 58.65 1k44 h GLU 54 Cb 2.49 -0.06 0.00 0.00 -0.16 0.00 0.00 28.75 31.02 1k44 h GLU 54 CO 0.87 0.17 0.00 0.41 -1.18 0.00 0.00 179.01 179.28 1k44 n GLY 55 N -1.36 2.63 3.80 1.92 0.00 -1.26 -4.92 105.19 106.00 1k44 n GLY 55 Ca 0.20 -0.68 -0.36 0.00 0.00 0.00 0.00 46.02 45.17 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 -1.10 4.40 0.60 1.61 1.02 -0.90 -4.96 119.74 120.42 1k44 s LYS 56 Ca 0.42 1.11 0.28 0.00 0.02 0.00 0.00 55.97 57.80 1k44 s LYS 56 Cb 0.22 -2.76 1.44 0.00 -0.52 0.00 0.00 37.83 36.21 1k44 s LYS 56 CO 0.27 0.29 1.85 -1.35 -0.92 0.00 0.00 175.35 175.49 1k44 h PRO 57 N 3.12 0.00 -0.01 -1.68 0.11 -1.94 -1.13 132.00 130.47 1k44 h PRO 57 Ca -0.47 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.64 1k44 h PRO 57 Cb 1.19 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.30 1k44 h PRO 57 CO 0.65 0.00 -0.66 1.97 -0.21 0.00 0.00 178.00 179.75 1k44 n PHE 58 N -3.52 0.00 -0.36 0.65 1.16 -1.26 -4.45 117.46 109.68 1k44 n PHE 58 Ca 0.07 0.00 0.08 0.00 -1.87 0.00 0.00 57.45 55.74 1k44 n PHE 58 Cb 0.68 -0.01 0.25 0.00 -1.61 0.00 0.00 39.48 38.79 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 1.49 1.13 0.61 2.97 3.04 -1.42 -0.95 116.94 123.80 1k44 h PHE 59 Ca 0.00 0.03 -0.02 0.00 3.98 0.00 0.00 57.97 61.96 1k44 h PHE 59 Cb 0.65 -0.35 -0.01 0.00 2.56 0.00 0.00 35.95 38.80 1k44 h PHE 59 CO 0.00 0.41 -0.46 0.78 -2.02 0.00 0.00 178.31 177.02 1k44 h GLY 60 N 0.95 -1.19 2.00 2.40 0.00 -1.78 -2.59 103.07 102.86 1k44 h GLY 60 Ca 0.51 0.52 -0.04 0.00 0.00 0.00 0.00 47.33 48.33 1k44 h GLY 60 CO -0.29 -0.39 -0.17 1.48 0.00 0.00 0.00 176.54 177.17 1k44 h SER 61 N -1.03 0.00 0.59 0.19 4.64 -1.80 -2.31 113.55 113.82 1k44 h SER 61 Ca -0.07 0.00 -0.04 0.00 -0.47 0.00 0.00 61.79 61.20 1k44 h SER 61 Cb 0.86 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.95 1k44 h SER 61 CO 0.02 0.17 -0.21 0.25 -0.87 0.00 0.00 176.83 176.19 1k44 h LEU 62 N 0.00 0.00 0.02 5.97 5.85 -0.90 -1.29 115.31 124.96 1k44 h LEU 62 Ca -0.00 0.00 -0.29 0.00 0.84 0.00 0.00 57.88 58.43 1k44 h LEU 62 Cb 0.50 0.00 -0.04 0.00 0.37 0.00 0.00 40.66 41.48 1k44 h LEU 62 CO 0.02 0.21 -1.63 -0.07 -0.34 0.00 0.00 178.44 176.63 1k44 h LEU 63 N 0.00 0.05 -0.74 2.25 3.38 -1.04 -3.19 115.31 116.03 1k44 h LEU 63 Ca -0.00 -0.10 -0.13 0.00 0.09 0.00 0.00 57.88 57.73 1k44 h LEU 63 Cb 0.56 -0.02 -0.01 0.00 0.09 0.00 0.00 40.66 41.28 1k44 h LEU 63 CO 0.03 1.09 -0.51 -0.08 0.09 0.00 0.00 178.44 179.06 1k44 h GLU 64 N 0.01 0.32 0.09 1.13 4.81 -1.15 -3.00 114.58 116.79 1k44 h GLU 64 Ca -0.26 -0.18 -0.00 0.00 -0.13 0.00 0.00 59.36 58.78 1k44 h GLU 64 Cb 1.98 0.01 0.00 0.00 0.63 0.00 0.00 28.75 31.38 1k44 h GLU 64 CO 0.09 0.75 -0.04 0.35 -0.73 0.00 0.00 179.01 179.43 1k44 h PHE 65 N 0.25 -0.11 0.00 0.92 3.04 -1.37 -2.06 116.94 117.61 1k44 h PHE 65 Ca 0.01 -0.00 0.00 0.00 3.98 0.00 0.00 57.97 61.96 1k44 h PHE 65 Cb 0.98 0.04 0.00 0.00 2.56 0.00 0.00 35.95 39.53 1k44 h PHE 65 CO 0.02 0.41 0.00 1.51 -2.02 0.00 0.00 178.31 178.24 1k44 n ILE 66 N -4.83 0.87 0.22 1.41 0.13 -1.20 -0.93 119.36 115.03 1k44 n ILE 66 Ca -0.08 0.22 0.02 0.00 -1.10 0.00 0.00 62.75 61.82 1k44 n ILE 66 Cb 0.29 -1.14 -0.00 0.00 -0.84 0.00 0.00 39.64 37.95 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 -1.26 0.00 0.19 9.51 -1.04 -1.13 -4.52 114.28 116.03 1k44 n THR 67 Ca 0.02 -0.45 0.08 0.00 -2.04 0.00 0.00 64.05 61.66 1k44 n THR 67 Cb 0.04 1.06 0.26 0.00 -1.82 0.00 0.00 70.33 69.87 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 0.56 0.00 -5.26 8.00 4.64 -0.28 -3.47 113.55 117.74 1k44 h SER 68 Ca 0.00 0.00 -0.16 0.00 -0.47 0.00 0.00 61.79 61.16 1k44 h SER 68 Cb 0.17 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 62.23 1k44 h SER 68 CO 0.00 0.29 0.06 -0.83 -0.87 0.00 0.00 176.83 175.49 1k44 s GLY 69 N -4.34 0.97 0.74 -0.77 0.00 -1.26 -5.11 107.32 97.55 1k44 s GLY 69 Ca 0.03 -1.16 -0.11 0.00 0.00 0.00 0.00 44.72 43.48 1k44 s GLY 69 CO 0.68 -0.66 1.07 2.56 0.00 0.00 0.00 173.10 176.76 1k44 s PRO 70 N -2.51 2.59 0.17 2.90 0.04 -1.26 -4.58 135.00 132.34 1k44 s PRO 70 Ca 0.23 0.89 0.02 0.00 0.04 0.00 0.00 61.00 62.17 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 0.17 -1.32 -0.01 0.14 0.04 0.00 0.00 177.00 176.01 1k44 s VAL 71 N -3.06 0.69 -0.20 -0.36 -7.23 -0.16 -3.93 120.40 106.15 1k44 s VAL 71 Ca 0.59 -1.98 -0.03 0.00 -1.81 0.00 0.00 61.98 58.75 1k44 s VAL 71 Cb -0.15 -2.08 -0.01 0.00 0.56 0.00 0.00 36.38 34.71 1k44 s VAL 71 CO 0.55 -0.52 -0.07 -0.69 -0.31 0.00 0.00 175.10 174.07 1k44 s VAL 72 N -3.65 3.24 -0.02 1.32 1.01 -0.84 -0.98 120.40 120.48 1k44 s VAL 72 Ca 0.23 -0.55 0.01 0.00 0.00 0.00 0.00 61.98 61.66 1k44 s VAL 72 Cb 0.06 -2.45 -0.04 0.00 0.00 0.00 0.00 36.38 33.96 1k44 s VAL 72 CO 0.03 0.45 0.01 0.00 0.00 0.00 0.00 175.10 175.59 1k44 s ALA 73 N 1.24 3.30 -0.01 5.51 0.00 0.36 -0.53 121.76 131.63 1k44 s ALA 73 Ca 0.03 -0.91 -0.17 0.00 0.00 0.00 0.00 51.96 50.91 1k44 s ALA 73 Cb -0.14 -1.39 0.03 0.00 0.00 0.00 0.00 23.12 21.62 1k44 s ALA 73 CO -0.03 0.64 0.36 0.00 0.00 0.00 0.00 175.76 176.73 1k44 s ALA 74 N -1.05 -0.92 -0.29 0.00 0.00 -0.25 -0.73 121.76 118.52 1k44 s ALA 74 Ca 0.18 0.44 -0.07 0.00 0.00 0.00 0.00 51.96 52.51 1k44 s ALA 74 Cb -0.11 0.09 0.00 0.00 0.00 0.00 0.00 23.12 23.10 1k44 s ALA 74 CO 0.09 -0.29 0.09 0.42 0.00 0.00 0.00 175.76 176.07 1k44 s ILE 75 N -1.43 4.10 -0.17 0.00 1.01 -0.20 -1.21 121.20 123.30 1k44 s ILE 75 Ca -0.12 -0.61 -0.11 0.00 0.00 0.00 0.00 60.65 59.81 1k44 s ILE 75 Cb -0.04 -3.09 -0.05 0.00 0.01 0.00 0.00 42.46 39.29 1k44 s ILE 75 CO 0.04 0.10 0.18 -0.69 0.00 0.00 0.00 174.94 174.57 1k44 s VAL 76 N 1.53 5.39 0.03 2.92 1.01 -0.53 -0.23 120.40 130.53 1k44 s VAL 76 Ca 0.03 0.29 0.06 0.00 0.00 0.00 0.00 61.98 62.37 1k44 s VAL 76 Cb -0.17 -3.50 -0.02 0.00 0.00 0.00 0.00 36.38 32.69 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 0.11 1.26 0.00 2.72 2.12 0.03 -1.20 118.70 123.74 1k44 s GLU 77 Ca 0.12 -0.84 0.00 0.00 0.36 0.00 0.00 54.97 54.61 1k44 s GLU 77 Cb -0.12 -1.32 0.00 0.00 0.26 0.00 0.00 34.13 32.95 1k44 s GLU 77 CO 0.01 0.34 0.00 0.41 -0.54 0.00 0.00 175.26 175.48 1k44 n GLY 78 N 1.99 0.97 3.70 -1.50 0.00 -0.74 -1.22 105.19 108.40 1k44 n GLY 78 Ca -0.17 -1.53 -0.42 0.00 0.00 0.00 0.00 46.02 43.90 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 -1.72 2.45 -1.61 2.61 2.01 -1.26 -2.21 115.64 115.91 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 -3.06 0.00 0.00 0.01 0.00 0.00 72.50 69.45 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 5.15 -1.71 -0.27 4.92 3.00 -1.26 -4.88 116.66 121.61 1k44 n ARG 80 Ca 0.17 0.90 0.09 0.00 -0.01 0.00 0.00 57.85 59.00 1k44 n ARG 80 Cb 0.38 -5.42 0.23 0.00 0.00 0.00 0.00 32.46 27.64 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 0.75 1.10 0.22 7.54 0.00 -1.72 0.86 119.26 128.01 1k44 h ALA 81 Ca -0.39 0.18 -0.01 0.00 0.00 0.00 0.00 54.91 54.70 1k44 h ALA 81 Cb 1.23 0.25 0.00 0.00 0.00 0.00 0.00 17.79 19.27 1k44 h ALA 81 CO 0.49 -0.37 -0.11 0.82 0.00 0.00 0.00 179.25 180.09 1k44 h ILE 82 N 0.27 0.79 -0.22 0.00 2.04 -1.87 -1.12 117.51 117.41 1k44 h ILE 82 Ca 0.47 -0.04 -0.12 0.00 1.00 0.00 0.00 64.86 66.17 1k44 h ILE 82 Cb 0.86 0.81 -0.01 0.00 -0.74 0.00 0.00 36.82 37.74 1k44 h ILE 82 CO -0.56 0.01 -0.39 0.00 0.00 0.00 0.00 178.15 177.21 1k44 h ALA 83 N 0.46 0.92 -0.40 1.87 0.00 -1.81 -2.93 119.26 117.36 1k44 h ALA 83 Ca -0.03 -0.43 -0.04 0.00 0.00 0.00 0.00 54.91 54.42 1k44 h ALA 83 Cb 0.24 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 17.91 1k44 h ALA 83 CO 0.05 0.63 0.10 0.00 0.00 0.00 0.00 179.25 180.03 1k44 h ALA 84 N 1.16 0.53 -0.46 0.00 0.00 -0.68 -0.71 119.26 119.11 1k44 h ALA 84 Ca 0.04 -0.19 -0.06 0.00 0.00 0.00 0.00 54.91 54.70 1k44 h ALA 84 Cb 0.86 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 18.48 1k44 h ALA 84 CO 0.07 0.20 0.03 0.28 0.00 0.00 0.00 179.25 179.84 1k44 h VAL 85 N 0.51 1.23 -0.43 0.00 2.07 -1.20 -0.73 116.25 117.70 1k44 h VAL 85 Ca 0.13 -0.90 -0.06 0.00 0.82 0.00 0.00 66.70 66.69 1k44 h VAL 85 Cb 0.30 0.84 -0.02 0.00 -1.52 0.00 0.00 31.29 30.90 1k44 h VAL 85 CO 0.00 0.32 0.02 0.03 0.02 0.00 0.00 177.57 177.96 1k44 h ARG 86 N 0.69 0.74 -0.20 1.57 3.08 -1.31 -0.48 114.38 118.48 1k44 h ARG 86 Ca 0.14 -0.23 0.01 0.00 0.07 0.00 0.00 59.98 59.98 1k44 h ARG 86 Cb 0.38 -0.07 -0.02 0.00 0.08 0.00 0.00 29.97 30.34 1k44 h ARG 86 CO 0.01 0.81 0.09 0.37 -1.07 0.00 0.00 179.97 180.18 1k44 h GLN 87 N 0.59 0.20 -0.87 0.04 4.15 -0.76 -1.29 115.11 117.16 1k44 h GLN 87 Ca 0.12 -0.01 -0.00 0.00 0.77 0.00 0.00 58.65 59.53 1k44 h GLN 87 Cb 0.46 -0.04 -0.04 0.00 0.21 0.00 0.00 27.48 28.06 1k44 h GLN 87 CO 0.02 0.13 0.54 -0.07 -1.93 0.00 0.00 178.83 177.52 1k44 h LEU 88 N 0.20 1.04 -0.19 -2.39 4.07 -0.92 -3.15 115.31 113.97 1k44 h LEU 88 Ca 0.08 -0.06 -0.19 0.00 0.08 0.00 0.00 57.88 57.79 1k44 h LEU 88 Cb 0.02 -0.26 0.01 0.00 1.08 0.00 0.00 40.66 41.51 1k44 h LEU 88 CO -0.06 0.79 -0.64 0.00 -1.08 0.00 0.00 178.44 177.45 1k44 h ALA 89 N 1.29 0.33 0.00 1.53 0.00 -0.80 -1.12 119.26 120.50 1k44 h ALA 89 Ca 0.32 -0.55 0.00 0.00 0.00 0.00 0.00 54.91 54.68 1k44 h ALA 89 Cb -0.07 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.69 1k44 h ALA 89 CO -0.06 0.62 0.00 0.41 0.00 0.00 0.00 179.25 180.21 1k44 n GLY 90 N 0.58 -0.06 3.48 0.00 0.00 -0.51 -1.96 105.19 106.72 1k44 n GLY 90 Ca -0.07 -1.75 -0.30 0.00 0.00 0.00 0.00 46.02 43.90 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 0.07 -1.68 0.15 -0.02 0.00 -1.26 -4.89 105.19 97.56 1k44 n GLY 91 Ca 0.00 -0.95 -0.07 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 -2.27 0.99 -3.51 2.61 2.02 -1.95 -3.38 112.91 107.43 1k44 h THR 92 Ca -0.54 -0.12 -0.59 0.00 0.77 0.00 0.00 66.41 65.93 1k44 h THR 92 Cb 1.32 0.61 -0.10 0.00 -1.74 0.00 0.00 68.15 68.23 1k44 h THR 92 CO 0.44 0.06 0.65 -0.62 0.37 0.00 0.00 175.52 176.42 1k44 s ASP 93 N -5.42 6.46 0.66 4.18 -1.08 -1.26 -4.59 116.67 115.62 1k44 s ASP 93 Ca -0.13 0.03 0.37 0.00 -0.52 0.00 0.00 52.55 52.30 1k44 s ASP 93 Cb 0.11 -2.47 2.03 0.00 -1.46 0.00 0.00 42.92 41.13 1k44 s ASP 93 CO 0.71 -1.16 2.16 1.55 0.52 0.00 0.00 175.17 178.96 1k44 h PRO 94 N 9.20 0.00 0.00 4.34 0.13 -1.83 0.99 132.00 144.83 1k44 h PRO 94 Ca -0.25 0.00 -0.30 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 1.07 0.00 -2.12 0.28 -0.23 0.00 0.00 178.00 177.00 1k44 n VAL 95 N -3.09 1.13 -0.01 1.56 0.31 -1.26 -4.27 118.33 112.70 1k44 n VAL 95 Ca -0.02 -0.52 0.10 0.00 -0.01 0.00 0.00 64.34 63.89 1k44 n VAL 95 Cb 0.22 -1.00 -0.16 0.00 -0.91 0.00 0.00 33.84 31.99 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 0.66 -0.02 5.55 6.02 -1.18 -4.70 117.38 120.79 1k44 n GLN 96 Ca -0.32 -0.17 -0.03 0.00 -0.01 0.00 0.00 57.00 56.47 1k44 n GLN 96 Cb 0.92 -1.54 -0.03 0.00 1.02 0.00 0.00 30.24 30.62 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 -2.29 1.89 -2.71 -1.58 0.00 0.19 -5.01 120.51 111.01 1k44 n ALA 97 Ca -0.06 -0.26 -0.41 0.00 0.00 0.00 0.00 53.44 52.72 1k44 n ALA 97 Cb 0.61 0.26 -0.04 0.00 0.00 0.00 0.00 19.45 20.28 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 -2.10 3.24 0.46 0.00 0.00 -0.33 -4.05 121.76 118.98 1k44 s ALA 98 Ca -0.04 0.38 -0.20 0.00 0.00 0.00 0.00 51.96 52.10 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 -0.20 0.97 0.00 0.00 0.00 0.00 175.76 176.68 1k44 s ALA 99 N 0.97 3.03 0.55 0.00 0.00 -1.26 -4.59 121.76 120.47 1k44 s ALA 99 Ca 0.46 0.36 -0.21 0.00 0.00 0.00 0.00 51.96 52.57 1k44 s ALA 99 Cb -0.20 -3.15 -0.05 0.00 0.00 0.00 0.00 23.12 19.73 1k44 s ALA 99 CO 0.24 -0.01 1.29 -2.14 0.00 0.00 0.00 175.76 175.14 1k44 s PRO 100 N -3.43 3.14 0.00 0.00 0.02 -1.26 -2.16 135.00 131.30 1k44 s PRO 100 Ca 0.62 2.06 0.00 0.00 0.02 0.00 0.00 61.00 63.70 1k44 s PRO 100 Cb -0.10 -2.17 0.00 0.00 0.02 0.00 0.00 34.50 32.25 1k44 s PRO 100 CO 0.19 -1.14 0.00 0.41 -0.33 0.00 0.00 177.00 176.13 1k44 n GLY 101 N 0.66 2.24 3.98 0.52 0.00 -1.26 -4.96 105.19 106.38 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 -2.58 3.00 0.08 2.61 -4.23 -0.92 -4.92 115.64 108.68 1k44 s THR 102 Ca 0.00 -0.78 -0.23 0.00 -1.18 0.00 0.00 61.69 59.50 1k44 s THR 102 Cb 0.00 -3.08 -0.16 0.00 1.34 0.00 0.00 72.50 70.61 1k44 s THR 102 CO 0.00 -0.04 1.69 0.40 -0.54 0.00 0.00 174.62 176.13 1k44 h ILE 103 N 0.34 1.03 -0.32 2.99 2.04 -1.22 -0.90 117.51 121.47 1k44 h ILE 103 Ca -0.42 -0.11 -0.15 0.00 1.00 0.00 0.00 64.86 65.18 1k44 h ILE 103 Cb 1.28 1.11 -0.01 0.00 -0.74 0.00 0.00 36.82 38.46 1k44 h ILE 103 CO 0.50 0.03 -0.39 0.03 0.00 0.00 0.00 178.15 178.33 1k44 h ARG 104 N -0.05 0.77 -0.69 2.37 3.08 -1.66 -2.03 114.38 116.16 1k44 h ARG 104 Ca -0.00 -0.39 -0.05 0.00 0.07 0.00 0.00 59.98 59.60 1k44 h ARG 104 Cb 0.05 0.01 -0.03 0.00 0.08 0.00 0.00 29.97 30.08 1k44 h ARG 104 CO 0.00 1.02 0.23 0.78 -1.07 0.00 0.00 179.97 180.92 1k44 h GLY 105 N 0.92 1.14 1.64 0.04 0.00 -1.67 -0.57 103.07 104.57 1k44 h GLY 105 Ca 0.05 -0.65 -0.24 0.00 0.00 0.00 0.00 47.33 46.49 1k44 h GLY 105 CO 0.09 0.61 -1.25 -0.55 0.00 0.00 0.00 176.54 175.44 1k44 h ASP 106 N 1.02 0.05 0.00 0.19 3.32 -1.13 -3.42 116.42 116.46 1k44 h ASP 106 Ca 0.23 -0.07 0.00 0.00 0.02 0.00 0.00 57.03 57.21 1k44 h ASP 106 Cb 0.27 -0.02 0.00 0.00 0.22 0.00 0.00 39.33 39.81 1k44 h ASP 106 CO -0.01 1.05 -0.67 0.49 -1.72 0.00 0.00 179.24 178.38 1k44 n PHE 107 N -3.28 0.00 -4.16 4.55 3.72 -0.77 -5.07 117.46 112.45 1k44 n PHE 107 Ca -0.06 0.00 -0.24 0.00 -0.05 0.00 0.00 57.45 57.10 1k44 n PHE 107 Cb 0.98 -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 -1.75 3.44 -0.01 4.37 0.00 -0.23 -5.04 121.76 122.56 1k44 s ALA 108 Ca -0.00 -1.41 -0.00 0.00 0.00 0.00 0.00 51.96 50.55 1k44 s ALA 108 Cb 0.02 -1.17 -0.00 0.00 0.00 0.00 0.00 23.12 21.96 1k44 s ALA 108 CO 0.09 0.35 -0.01 1.28 0.00 0.00 0.00 175.76 177.47 1k44 n LEU 109 N -0.77 2.09 -4.54 0.00 4.32 -1.26 -4.62 117.00 112.21 1k44 n LEU 109 Ca -0.08 0.00 -0.28 0.00 -0.02 0.00 0.00 56.01 55.63 1k44 n LEU 109 Cb 0.57 -0.02 -0.10 0.00 -1.62 0.00 0.00 43.42 42.25 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 -2.01 1.96 0.28 3.23 2.02 -1.26 -4.43 118.70 118.49 1k44 s GLU 110 Ca -0.01 -1.23 -0.00 0.00 0.02 0.00 0.00 54.97 53.74 1k44 s GLU 110 Cb 0.00 -2.14 0.40 0.00 0.10 0.00 0.00 34.13 32.49 1k44 s GLU 110 CO 0.01 0.45 1.79 1.15 0.02 0.00 0.00 175.26 178.68 1k44 h THR 111 N 3.04 1.23 -0.69 3.63 2.02 -1.97 -2.85 112.91 117.33 1k44 h THR 111 Ca -0.48 -0.95 0.05 0.00 0.77 0.00 0.00 66.41 65.81 1k44 h THR 111 Cb 1.19 0.89 -0.05 0.00 -1.74 0.00 0.00 68.15 68.43 1k44 h THR 111 CO 0.51 0.33 0.40 1.56 0.37 0.00 0.00 175.52 178.69 1k44 h GLN 112 N 0.69 0.72 -2.46 6.66 7.50 -1.96 -3.15 115.11 123.11 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 0.42 -0.16 -0.36 0.00 0.05 0.00 0.00 27.48 27.43 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 3.13 -1.22 2.96 3.72 -1.08 -4.84 117.46 115.37 1k44 n PHE 113 Ca 0.09 -3.47 -0.21 0.00 -0.05 0.00 0.00 57.45 53.81 1k44 n PHE 113 Cb 0.16 -0.84 0.19 0.00 -0.94 0.00 0.00 39.48 38.05 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 0.84 3.84 0.00 4.37 6.94 -1.19 -4.53 115.26 125.53 1k44 n ASN 114 Ca 0.30 -3.57 0.00 0.00 -0.02 0.00 0.00 54.58 51.29 1k44 n ASN 114 Cb 0.37 -0.82 0.00 0.00 -2.36 0.00 0.00 39.78 36.97 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 -1.04 0.00 -4.30 -4.53 4.77 -1.26 -4.81 117.00 105.83 1k44 n LEU 115 Ca 0.57 0.00 -0.16 0.00 -0.03 0.00 0.00 56.01 56.39 1k44 n LEU 115 Cb 1.63 0.00 -0.10 0.00 -2.33 0.00 0.00 43.42 42.62 1k44 n LEU 115 CO 0.58 0.00 -0.28 0.54 -1.33 0.00 0.00 177.39 176.90 1k44 s VAL 116 N 0.00 0.63 -0.01 4.08 0.11 -1.26 -0.57 120.40 123.38 1k44 s VAL 116 Ca 0.00 -2.00 -0.01 0.00 -2.93 0.00 0.00 61.98 57.04 1k44 s VAL 116 Cb 0.00 -2.48 0.00 0.00 -1.53 0.00 0.00 36.38 32.37 1k44 s VAL 116 CO 0.00 -0.15 0.03 -2.28 -3.33 0.00 0.00 175.10 169.37 1k44 s HIS 117 N -3.70 -0.03 0.01 1.54 2.46 -0.02 -4.92 115.29 110.62 1k44 s HIS 117 Ca 0.33 0.07 0.02 0.00 0.47 0.00 0.00 55.06 55.96 1k44 s HIS 117 Cb 0.07 0.01 -0.01 0.00 -0.13 0.00 0.00 32.58 32.52 1k44 s HIS 117 CO 0.11 -0.03 -0.08 0.20 -2.47 0.00 0.00 174.74 172.47 1k44 s GLY 118 N -0.05 0.42 0.35 1.59 0.00 -1.26 -1.11 107.32 107.27 1k44 s GLY 118 Ca -0.01 -0.45 -0.28 0.00 0.00 0.00 0.00 44.72 43.98 1k44 s GLY 118 CO 0.00 -0.43 1.46 1.44 0.00 0.00 0.00 173.10 175.57 1k44 n SER 119 N 2.50 3.54 -0.23 1.64 7.64 -1.03 -4.89 113.62 122.78 1k44 n SER 119 Ca -0.16 1.21 0.13 0.00 1.01 0.00 0.00 58.87 61.07 1k44 n SER 119 Cb 0.57 -1.58 0.46 0.00 -1.01 0.00 0.00 64.21 62.65 1k44 n SER 119 CO 0.00 0.00 0.00 -0.90 -3.01 0.00 0.00 175.04 171.13 1k44 n ASP 120 N 0.86 0.91 -3.58 6.43 5.68 -1.26 -4.88 116.55 120.72 1k44 n ASP 120 Ca 0.04 -0.86 -0.09 0.00 -0.50 0.00 0.00 54.79 53.37 1k44 n ASP 120 Cb 0.38 0.07 -0.02 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 -2.44 -0.42 0.16 -1.12 1.04 -1.26 -5.00 113.70 104.66 1k44 s SER 121 Ca 0.27 -0.19 -0.15 0.00 0.48 0.00 0.00 55.95 56.35 1k44 s SER 121 Cb 0.20 0.59 0.07 0.00 0.10 0.00 0.00 66.02 66.97 1k44 s SER 121 CO 0.49 -1.00 1.77 0.00 0.98 0.00 0.00 173.24 175.48 1k44 h ALA 122 N 2.00 0.48 -0.39 5.32 0.00 -1.94 0.46 119.26 125.18 1k44 h ALA 122 Ca -0.27 0.03 -0.00 0.00 0.00 0.00 0.00 54.91 54.66 1k44 h ALA 122 Cb 1.28 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 19.02 1k44 h ALA 122 CO 0.32 -0.20 0.24 1.49 0.00 0.00 0.00 179.25 181.10 1k44 h GLU 123 N 0.36 0.53 -0.49 0.00 4.81 -2.00 -2.19 114.58 115.61 1k44 h GLU 123 Ca 0.17 -0.05 -0.05 0.00 -0.13 0.00 0.00 59.36 59.31 1k44 h GLU 123 Cb 0.11 -0.11 -0.02 0.00 0.63 0.00 0.00 28.75 29.36 1k44 h GLU 123 CO -0.14 0.40 0.09 1.03 -0.73 0.00 0.00 179.01 179.65 1k44 h SER 124 N 0.52 0.70 -0.28 1.04 0.87 -1.76 -2.92 113.55 111.71 1k44 h SER 124 Ca 0.14 -0.13 -0.03 0.00 -1.23 0.00 0.00 61.79 60.55 1k44 h SER 124 Cb 0.00 -0.18 -0.01 0.00 -0.44 0.00 0.00 62.40 61.77 1k44 h SER 124 CO -0.03 0.71 0.08 0.00 -0.53 0.00 0.00 176.83 177.06 1k44 h ALA 125 N 1.38 0.37 -0.43 6.23 0.00 0.35 -1.48 119.26 125.68 1k44 h ALA 125 Ca 0.16 -0.16 0.05 0.00 0.00 0.00 0.00 54.91 54.96 1k44 h ALA 125 Cb 0.31 -0.11 -0.04 0.00 0.00 0.00 0.00 17.79 17.95 1k44 h ALA 125 CO 0.00 0.02 0.18 1.96 0.00 0.00 0.00 179.25 181.41 1k44 h GLN 126 N 0.29 0.35 -0.14 0.00 4.20 -1.28 0.94 115.11 119.48 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 0.27 -0.08 -0.01 0.00 0.30 0.00 0.00 27.48 27.96 1k44 h GLN 126 CO -0.00 0.23 0.06 -0.09 -0.67 0.00 0.00 178.83 178.37 1k44 h ARG 127 N 0.37 0.20 -0.53 1.46 2.43 -1.42 -2.12 114.38 114.77 1k44 h ARG 127 Ca 0.20 -0.03 -0.07 0.00 -0.81 0.00 0.00 59.98 59.26 1k44 h ARG 127 Cb 0.16 -0.04 -0.02 0.00 -0.42 0.00 0.00 29.97 29.65 1k44 h ARG 127 CO -0.18 0.26 0.04 0.93 -1.51 0.00 0.00 179.97 179.52 1k44 h GLU 128 N 0.09 0.90 -0.34 0.20 5.08 -0.97 -1.75 114.58 117.80 1k44 h GLU 128 Ca 0.05 -0.27 -0.04 0.00 -1.00 0.00 0.00 59.36 58.10 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 0.91 0.07 0.82 -1.00 0.00 0.00 179.01 179.80 1k44 h ILE 129 N 0.78 1.23 -0.95 3.13 2.04 -0.80 -0.28 117.51 122.66 1k44 h ILE 129 Ca 0.15 -0.78 0.02 0.00 1.00 0.00 0.00 64.86 65.26 1k44 h ILE 129 Cb 0.47 1.09 -0.05 0.00 -0.74 0.00 0.00 36.82 37.60 1k44 h ILE 129 CO 0.02 0.26 0.63 0.00 0.00 0.00 0.00 178.15 179.06 1k44 h ALA 130 N 0.91 1.34 -0.13 1.87 0.00 -1.33 0.63 119.26 122.56 1k44 h ALA 130 Ca 0.10 -0.06 -0.02 0.00 0.00 0.00 0.00 54.91 54.93 1k44 h ALA 130 Cb 0.32 -0.37 -0.00 0.00 0.00 0.00 0.00 17.79 17.73 1k44 h ALA 130 CO 0.00 0.60 -0.01 1.25 0.00 0.00 0.00 179.25 181.08 1k44 h LEU 131 N 1.26 0.23 0.00 0.00 5.85 -0.98 -2.60 115.31 119.07 1k44 h LEU 131 Ca 0.36 -0.34 -0.22 0.00 0.84 0.00 0.00 57.88 58.52 1k44 h LEU 131 Cb -0.10 -0.06 -0.04 0.00 0.37 0.00 0.00 40.66 40.83 1k44 h LEU 131 CO -0.09 0.52 -1.29 -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 -3.39 115.95 114.85 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 0.41 0.00 -0.41 0.00 -1.00 0.00 0.00 29.16 28.16 1k44 h TRP 132 CO 0.04 0.85 -0.84 1.19 -3.56 0.00 0.00 178.44 176.13 1k44 n PHE 133 N -3.13 2.39 -1.65 0.49 3.72 0.22 -5.08 117.46 114.42 1k44 n PHE 133 Ca -0.08 -3.93 -0.55 0.00 -0.05 0.00 0.00 57.45 52.84 1k44 n PHE 133 Cb 0.94 -0.47 -0.07 0.00 -0.94 0.00 0.00 39.48 38.94 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 0.33 1.12 -1.91 -1.08 -0.04 -0.98 -3.36 135.00 129.07 1k44 n PRO 134 Ca 0.28 0.41 -0.00 0.00 -0.04 0.00 0.00 63.50 64.14 1k44 n PRO 134 Cb 0.48 -2.06 0.00 0.00 -0.04 0.00 0.00 33.50 31.88 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 3.36 -0.59 0.00 0.55 0.00 -1.26 -5.10 105.19 102.15 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