#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xn1 s THR 11 N 0.00 4.41 -0.05 3.15 2.01 -1.26 -5.10 115.64 118.80 1xn1 s THR 11 Ca 0.00 -0.23 -0.03 0.00 0.31 0.00 0.00 61.69 61.75 1xn1 s THR 11 Cb 0.00 -3.65 0.03 0.00 0.01 0.00 0.00 72.50 68.88 1xn1 s THR 11 CO 0.00 -0.54 0.12 -0.55 -0.69 0.00 0.00 174.62 172.96 1xn1 s SER 12 N -4.17 -0.09 0.12 3.53 0.15 -1.26 -4.71 113.70 107.27 1xn1 s SER 12 Ca 0.47 0.24 -0.11 0.00 0.70 0.00 0.00 55.95 57.26 1xn1 s SER 12 Cb -0.10 0.17 0.01 0.00 -1.71 0.00 0.00 66.02 64.38 1xn1 s SER 12 CO 0.41 -0.11 0.27 0.72 1.20 0.00 0.00 173.24 175.73 1xn1 s PHE 13 N 0.78 0.13 -0.12 3.44 -0.12 -1.12 -5.00 117.98 115.97 1xn1 s PHE 13 Ca -0.06 -0.52 -0.05 0.00 -0.05 0.00 0.00 56.93 56.24 1xn1 s PHE 13 Cb -0.08 0.03 -0.04 0.00 -0.63 0.00 0.00 43.02 42.30 1xn1 s PHE 13 CO -0.04 -0.64 0.08 -1.59 -0.05 0.00 0.00 175.22 172.98 1xn1 s LYS 14 N -3.88 3.42 -0.05 1.99 0.00 -1.26 -1.71 119.74 118.26 1xn1 s LYS 14 Ca 0.08 -0.27 0.06 0.00 0.00 0.00 0.00 55.97 55.84 1xn1 s LYS 14 Cb 0.04 -3.07 -0.02 0.00 0.00 0.00 0.00 37.83 34.78 1xn1 s LYS 14 CO -0.08 0.63 -0.23 0.42 0.00 0.00 0.00 175.35 176.09 1xn1 s ILE 15 N -0.64 2.27 -0.34 3.79 1.01 0.14 -1.45 121.20 125.99 1xn1 s ILE 15 Ca 0.12 -1.00 -0.10 0.00 0.00 0.00 0.00 60.65 59.67 1xn1 s ILE 15 Cb -0.12 -1.83 0.01 0.00 0.01 0.00 0.00 42.46 40.53 1xn1 s ILE 15 CO 0.02 0.57 0.16 0.00 0.00 0.00 0.00 174.94 175.70 1xn1 s ALA 16 N -0.36 3.23 -0.40 9.38 0.00 -0.99 -0.49 121.76 132.13 1xn1 s ALA 16 Ca 0.03 -1.57 -0.16 0.00 0.00 0.00 0.00 51.96 50.26 1xn1 s ALA 16 Cb -0.12 -2.43 0.01 0.00 0.00 0.00 0.00 23.12 20.58 1xn1 s ALA 16 CO 0.02 -1.14 0.39 0.12 0.00 0.00 0.00 175.76 175.15 1xn1 s PHE 17 N 1.55 3.19 -0.29 0.00 5.36 -0.04 0.45 117.98 128.21 1xn1 s PHE 17 Ca 0.03 -0.31 -0.10 0.00 -0.96 0.00 0.00 56.93 55.58 1xn1 s PHE 17 Cb -0.18 -2.78 -0.03 0.00 -0.34 0.00 0.00 43.02 39.69 1xn1 s PHE 17 CO 0.06 -0.61 0.16 0.42 -1.46 0.00 0.00 175.22 173.79 1xn1 s ILE 18 N 2.03 4.86 -0.05 3.12 1.01 0.31 -0.18 121.20 132.29 1xn1 s ILE 18 Ca 0.11 -0.12 0.06 0.00 0.00 0.00 0.00 60.65 60.70 1xn1 s ILE 18 Cb -0.17 -3.37 -0.01 0.00 0.01 0.00 0.00 42.46 38.91 1xn1 s ILE 18 CO 0.12 0.19 -0.24 0.00 0.00 0.00 0.00 174.94 175.02 1xn1 s GLN 19 N 1.68 2.35 0.19 2.79 -2.07 -0.38 0.99 119.66 125.21 1xn1 s GLN 19 Ca 0.06 -0.86 -0.30 0.00 -1.82 0.00 0.00 55.36 52.44 1xn1 s GLN 19 Cb -0.16 -2.04 -0.08 0.00 -1.09 0.00 0.00 33.01 29.64 1xn1 s GLN 19 CO 0.08 0.39 1.07 0.00 -1.32 0.00 0.00 175.29 175.51 1xn1 s ALA 20 N -0.20 3.36 0.30 2.60 0.00 0.30 -1.38 121.76 126.74 1xn1 s ALA 20 Ca -0.01 0.78 0.37 0.00 0.00 0.00 0.00 51.96 53.10 1xn1 s ALA 20 Cb -0.13 -3.33 1.83 0.00 0.00 0.00 0.00 23.12 21.49 1xn1 s ALA 20 CO 0.03 -0.14 2.13 0.00 0.00 0.00 0.00 175.76 177.77 1xn1 h ARG 21 N 4.90 0.00 -6.58 0.00 2.47 0.79 -3.41 114.38 112.55 1xn1 h ARG 21 Ca -0.45 0.00 -0.53 0.00 -1.26 0.00 0.00 59.98 57.75 1xn1 h ARG 21 Cb 1.21 0.00 0.03 0.00 -1.65 0.00 0.00 29.97 29.56 1xn1 h ARG 21 CO 0.71 0.00 0.78 -1.58 0.56 0.00 0.00 179.97 180.44 1xn1 s TRP 22 N -3.86 3.17 -1.63 3.04 0.52 -1.21 -2.60 118.94 116.38 1xn1 s TRP 22 Ca -0.02 0.85 -0.03 0.00 0.02 0.00 0.00 56.10 56.92 1xn1 s TRP 22 Cb 0.11 -3.77 0.00 0.00 -1.15 0.00 0.00 33.47 28.66 1xn1 s TRP 22 CO 0.45 -2.73 0.43 0.72 0.02 0.00 0.00 176.95 175.83 1xn1 n HIS 23 N 3.84 -1.68 0.26 -1.98 8.25 -1.26 -4.33 115.22 118.31 1xn1 n HIS 23 Ca 0.12 0.37 0.18 0.00 -0.26 0.00 0.00 57.72 58.12 1xn1 n HIS 23 Cb 0.41 -4.35 0.89 0.00 1.12 0.00 0.00 29.99 28.07 1xn1 n HIS 23 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1xn1 h ALA 24 N 1.01 1.52 -1.01 -1.41 0.00 -1.74 0.51 119.26 118.13 1xn1 h ALA 24 Ca -0.52 -0.00 0.27 0.00 0.00 0.00 0.00 54.91 54.66 1xn1 h ALA 24 Cb 1.37 0.01 -0.13 0.00 0.00 0.00 0.00 17.79 19.04 1xn1 h ALA 24 CO 0.58 -0.29 0.60 -0.44 0.00 0.00 0.00 179.25 179.70 1xn1 h ASP 25 N 0.00 0.60 0.00 0.00 3.32 -1.87 -0.83 116.42 117.64 1xn1 h ASP 25 Ca 0.05 0.15 -0.25 0.00 0.02 0.00 0.00 57.03 57.00 1xn1 h ASP 25 Cb 0.52 0.06 -0.04 0.00 0.22 0.00 0.00 39.33 40.10 1xn1 h ASP 25 CO -0.00 0.03 -1.77 -0.38 -1.72 0.00 0.00 179.24 175.41 1xn1 n ILE 26 N -4.90 1.31 -0.35 0.35 5.41 0.16 -4.50 119.36 116.84 1xn1 n ILE 26 Ca 0.28 -0.14 0.24 0.00 1.00 0.00 0.00 62.75 64.13 1xn1 n ILE 26 Cb 0.84 -1.94 0.48 0.00 -0.71 0.00 0.00 39.64 38.31 1xn1 n ILE 26 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 176.55 177.13 1xn1 h VAL 27 N -0.81 0.35 -0.67 1.39 2.07 -0.91 0.70 116.25 118.38 1xn1 h VAL 27 Ca -0.38 -0.12 0.10 0.00 0.82 0.00 0.00 66.70 67.12 1xn1 h VAL 27 Cb 1.26 -0.03 -0.04 0.00 -1.52 0.00 0.00 31.29 30.96 1xn1 h VAL 27 CO -0.23 0.06 0.44 0.44 0.02 0.00 0.00 177.57 178.31 1xn1 h ASP 28 N 0.35 0.46 -0.14 0.57 3.45 -1.37 -1.24 116.42 118.50 1xn1 h ASP 28 Ca 0.71 0.01 -0.04 0.00 0.43 0.00 0.00 57.03 58.14 1xn1 h ASP 28 Cb 1.68 -0.08 -0.02 0.00 -0.56 0.00 0.00 39.33 40.35 1xn1 h ASP 28 CO -0.53 0.27 -0.03 -0.33 -1.57 0.00 0.00 179.24 177.06 1xn1 h GLU 29 N 0.51 0.40 -0.06 3.56 4.39 0.22 0.02 114.58 123.62 1xn1 h GLU 29 Ca 0.31 -0.08 -0.15 0.00 0.34 0.00 0.00 59.36 59.78 1xn1 h GLU 29 Cb 0.53 -0.06 0.01 0.00 -0.10 0.00 0.00 28.75 29.13 1xn1 h GLU 29 CO -0.10 0.45 -0.55 0.00 -1.16 0.00 0.00 179.01 177.66 1xn1 h ALA 30 N 1.59 0.14 -0.18 3.43 0.00 -1.24 -2.10 119.26 120.91 1xn1 h ALA 30 Ca 0.09 -0.53 0.02 0.00 0.00 0.00 0.00 54.91 54.49 1xn1 h ALA 30 Cb 0.30 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.08 1xn1 h ALA 30 CO 0.01 0.37 0.02 -0.09 0.00 0.00 0.00 179.25 179.56 1xn1 h ARG 31 N 0.02 0.09 0.61 0.00 2.43 -0.97 0.42 114.38 116.97 1xn1 h ARG 31 Ca -0.05 -0.01 -0.03 0.00 -0.81 0.00 0.00 59.98 59.08 1xn1 h ARG 31 Cb 1.22 -0.02 0.01 0.00 -0.42 0.00 0.00 29.97 30.76 1xn1 h ARG 31 CO 0.11 0.06 -0.29 0.87 -1.51 0.00 0.00 179.97 179.21 1xn1 h LYS 32 N 0.09 -0.79 -0.13 0.20 1.57 -1.04 -0.69 116.57 115.79 1xn1 h LYS 32 Ca 0.08 0.05 -0.00 0.00 -1.87 0.00 0.00 60.65 58.91 1xn1 h LYS 32 Cb 0.08 0.18 -0.01 0.00 0.08 0.00 0.00 32.23 32.57 1xn1 h LYS 32 CO -0.12 -0.52 0.07 0.66 -0.57 0.00 0.00 179.45 178.97 1xn1 h SER 33 N -0.83 0.15 0.74 0.86 4.64 -1.26 0.72 113.55 118.57 1xn1 h SER 33 Ca -0.08 -0.01 -0.04 0.00 -0.47 0.00 0.00 61.79 61.19 1xn1 h SER 33 Cb 0.63 -0.04 0.01 0.00 -0.31 0.00 0.00 62.40 62.69 1xn1 h SER 33 CO 0.14 0.13 -0.36 0.15 -0.87 0.00 0.00 176.83 176.01 1xn1 h PHE 34 N 0.17 -0.94 -0.91 4.77 3.57 0.44 0.50 116.94 124.53 1xn1 h PHE 34 Ca 0.05 -0.02 0.07 0.00 3.53 0.00 0.00 57.97 61.59 1xn1 h PHE 34 Cb 0.01 0.31 -0.06 0.00 2.79 0.00 0.00 35.95 39.00 1xn1 h PHE 34 CO 0.00 -0.58 0.59 0.28 -2.23 0.00 0.00 178.31 176.37 1xn1 h VAL 35 N -1.01 1.06 0.00 1.41 2.07 -0.71 -1.63 116.25 117.44 1xn1 h VAL 35 Ca -0.10 -0.35 0.00 0.00 0.82 0.00 0.00 66.70 67.06 1xn1 h VAL 35 Cb 0.77 -0.06 0.00 0.00 -1.52 0.00 0.00 31.29 30.48 1xn1 h VAL 35 CO 0.16 0.19 0.00 0.00 0.02 0.00 0.00 177.57 177.94 1xn1 n ALA 36 N -2.39 -0.27 -0.15 1.67 0.00 0.25 -0.08 120.51 119.54 1xn1 n ALA 36 Ca 0.14 0.00 -0.11 0.00 0.00 0.00 0.00 53.44 53.47 1xn1 n ALA 36 Cb 0.21 0.22 -0.08 0.00 0.00 0.00 0.00 19.45 19.79 1xn1 n ALA 36 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 1xn1 h GLU 37 N 0.00 -0.27 -0.85 0.00 4.39 -0.70 0.42 114.58 117.57 1xn1 h GLU 37 Ca 0.00 0.02 0.22 0.00 0.34 0.00 0.00 59.36 59.94 1xn1 h GLU 37 Cb 0.00 0.06 -0.14 0.00 -0.10 0.00 0.00 28.75 28.57 1xn1 h GLU 37 CO 0.00 -0.18 0.21 -0.07 -1.16 0.00 0.00 179.01 177.81 1xn1 h LEU 38 N -0.28 -0.03 0.00 1.33 3.38 -1.17 2.55 115.31 121.09 1xn1 h LEU 38 Ca 0.07 0.19 0.00 0.00 0.09 0.00 0.00 57.88 58.23 1xn1 h LEU 38 Cb 0.46 0.27 0.00 0.00 0.09 0.00 0.00 40.66 41.48 1xn1 h LEU 38 CO -0.53 -0.14 0.00 0.00 0.09 0.00 0.00 178.44 177.85 1xn1 n ALA 39 N -2.73 -0.03 -0.46 1.53 0.00 0.89 0.99 120.51 120.70 1xn1 n ALA 39 Ca 0.20 0.00 0.39 0.00 0.00 0.00 0.00 53.44 54.02 1xn1 n ALA 39 Cb 0.63 0.06 0.64 0.00 0.00 0.00 0.00 19.45 20.78 1xn1 n ALA 39 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1xn1 n ALA 40 N -0.73 1.31 0.38 0.00 0.00 -0.05 0.16 120.51 121.57 1xn1 n ALA 40 Ca 0.00 0.79 0.11 0.00 0.00 0.00 0.00 53.44 54.34 1xn1 n ALA 40 Cb 0.00 -0.99 -0.03 0.00 0.00 0.00 0.00 19.45 18.43 1xn1 n ALA 40 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.50 177.86 1xn1 n LYS 41 N -4.50 0.41 -0.21 0.00 -0.00 0.84 -4.38 118.16 110.33 1xn1 n LYS 41 Ca 0.38 -0.02 0.03 0.00 -0.00 0.00 0.00 58.31 58.70 1xn1 n LYS 41 Cb 1.50 -1.62 0.05 0.00 -0.00 0.00 0.00 35.03 34.95 1xn1 n LYS 41 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.40 177.65 1xn1 n THR 42 N -2.14 0.77 -3.41 0.58 -2.24 0.28 -5.01 114.28 103.10 1xn1 n THR 42 Ca 0.00 -0.89 -0.19 0.00 -2.27 0.00 0.00 64.05 60.70 1xn1 n THR 42 Cb 0.48 0.34 -0.03 0.00 -2.10 0.00 0.00 70.33 69.01 1xn1 n THR 42 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1xn1 n GLY 43 N -0.55 -0.46 1.65 3.38 0.00 0.42 0.42 105.19 110.05 1xn1 n GLY 43 Ca 0.05 0.03 0.00 0.00 0.00 0.00 0.00 46.02 46.11 1xn1 n GLY 43 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1xn1 n GLY 44 N -0.76 1.52 0.28 -0.02 0.00 -1.23 -4.89 105.19 100.09 1xn1 n GLY 44 Ca 0.05 0.00 0.19 0.00 0.00 0.00 0.00 46.02 46.26 1xn1 n GLY 44 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1xn1 h SER 45 N 0.00 0.00 -3.62 1.61 4.64 -0.36 -3.38 113.55 112.44 1xn1 h SER 45 Ca 0.00 0.00 -0.68 0.00 -0.47 0.00 0.00 61.79 60.64 1xn1 h SER 45 Cb 0.00 0.00 -0.25 0.00 -0.31 0.00 0.00 62.40 61.84 1xn1 h SER 45 CO 0.00 0.00 -0.59 -0.69 -0.87 0.00 0.00 176.83 174.68 1xn1 s VAL 46 N -3.80 4.25 -0.18 0.95 1.01 -1.26 -2.80 120.40 118.56 1xn1 s VAL 46 Ca -0.01 -0.64 -0.19 0.00 0.00 0.00 0.00 61.98 61.14 1xn1 s VAL 46 Cb 0.10 -3.22 -0.03 0.00 0.00 0.00 0.00 36.38 33.23 1xn1 s VAL 46 CO 0.46 0.02 0.53 -1.61 0.00 0.00 0.00 175.10 174.50 1xn1 s GLU 47 N 1.54 4.23 -0.24 2.72 2.02 -0.69 -4.79 118.70 123.48 1xn1 s GLU 47 Ca 0.03 0.45 -0.08 0.00 0.02 0.00 0.00 54.97 55.40 1xn1 s GLU 47 Cb -0.17 -3.54 -0.03 0.00 0.10 0.00 0.00 34.13 30.49 1xn1 s GLU 47 CO 0.04 -0.09 0.08 0.08 0.02 0.00 0.00 175.26 175.39 1xn1 s VAL 48 N 1.45 4.48 -0.26 2.63 1.01 -1.26 0.26 120.40 128.70 1xn1 s VAL 48 Ca 0.25 -0.12 -0.06 0.00 0.00 0.00 0.00 61.98 62.05 1xn1 s VAL 48 Cb -0.15 -3.08 -0.01 0.00 0.00 0.00 0.00 36.38 33.14 1xn1 s VAL 48 CO 0.10 0.35 0.04 -1.61 0.00 0.00 0.00 175.10 173.99 1xn1 s GLU 49 N 1.39 3.36 0.38 2.72 2.02 0.35 -4.95 118.70 123.97 1xn1 s GLU 49 Ca 0.05 -0.66 -0.18 0.00 0.02 0.00 0.00 54.97 54.20 1xn1 s GLU 49 Cb -0.15 -3.25 -0.10 0.00 0.10 0.00 0.00 34.13 30.73 1xn1 s GLU 49 CO 0.04 -0.29 0.85 0.42 0.02 0.00 0.00 175.26 176.30 1xn1 s ILE 50 N 1.53 4.53 -0.11 -1.63 1.09 -1.26 -0.86 121.20 124.49 1xn1 s ILE 50 Ca 0.05 1.23 -0.03 0.00 -1.10 0.00 0.00 60.65 60.79 1xn1 s ILE 50 Cb -0.16 -3.61 0.05 0.00 -1.06 0.00 0.00 42.46 37.68 1xn1 s ILE 50 CO 0.01 -0.25 0.06 -0.36 -0.10 0.00 0.00 174.94 174.30 1xn1 s PHE 51 N -2.08 0.27 0.25 3.97 0.40 0.74 -4.90 117.98 116.63 1xn1 s PHE 51 Ca 0.58 -0.13 -0.24 0.00 -0.60 0.00 0.00 56.93 56.55 1xn1 s PHE 51 Cb -0.10 -0.65 -0.09 0.00 0.51 0.00 0.00 43.02 42.69 1xn1 s PHE 51 CO 0.15 -0.38 0.83 -0.51 0.70 0.00 0.00 175.22 176.02 1xn1 s ASP 52 N 2.11 7.26 -0.06 1.36 1.01 -1.26 -1.25 116.67 125.84 1xn1 s ASP 52 Ca 0.03 1.65 -0.08 0.00 0.71 0.00 0.00 52.55 54.86 1xn1 s ASP 52 Cb -0.14 -2.51 0.02 0.00 1.01 0.00 0.00 42.92 41.30 1xn1 s ASP 52 CO -0.06 0.03 0.21 -0.69 0.21 0.00 0.00 175.17 174.86 1xn1 s VAL 53 N -1.48 0.02 0.00 -1.27 1.01 -0.48 -4.91 120.40 113.29 1xn1 s VAL 53 Ca 0.45 -0.19 0.00 0.00 0.00 0.00 0.00 61.98 62.24 1xn1 s VAL 53 Cb -0.19 -0.36 0.00 0.00 0.00 0.00 0.00 36.38 35.83 1xn1 s VAL 53 CO 0.24 -0.10 0.44 -2.65 0.00 0.00 0.00 175.10 173.02 1xn1 n PRO 54 N 2.49 0.00 -4.70 2.72 -0.02 -1.26 0.26 135.00 134.50 1xn1 n PRO 54 Ca -0.16 0.38 -0.31 0.00 -2.02 0.00 0.00 63.50 61.40 1xn1 n PRO 54 Cb 0.58 -0.94 -0.09 0.00 -0.02 0.00 0.00 33.50 33.03 1xn1 n PRO 54 CO 0.00 0.00 0.00 0.20 1.98 0.00 0.00 175.50 177.68 1xn1 s GLY 55 N 0.00 2.81 0.27 -1.23 0.00 -1.26 -1.62 107.32 106.29 1xn1 s GLY 55 Ca 0.00 -1.19 0.00 0.00 0.00 0.00 0.00 44.72 43.53 1xn1 s GLY 55 CO 0.00 -2.15 1.77 0.00 0.00 0.00 0.00 173.10 172.72 1xn1 h ALA 56 N 1.53 1.37 -0.41 3.20 0.00 -1.93 0.01 119.26 123.02 1xn1 h ALA 56 Ca -0.44 0.08 0.12 0.00 0.00 0.00 0.00 54.91 54.66 1xn1 h ALA 56 Cb 1.28 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 19.00 1xn1 h ALA 56 CO 0.77 -0.04 0.40 -0.92 0.00 0.00 0.00 179.25 179.46 1xn1 h TYR 57 N 0.69 0.00 -0.04 0.00 3.20 -1.95 0.11 116.97 118.99 1xn1 h TYR 57 Ca 0.48 0.00 0.00 0.00 3.14 0.00 0.00 58.73 62.35 1xn1 h TYR 57 Cb 0.66 0.00 0.00 0.00 1.54 0.00 0.00 36.73 38.93 1xn1 h TYR 57 CO -0.07 0.00 0.00 0.39 -1.64 0.00 0.00 178.16 176.84 1xn1 n GLU 58 N -3.85 1.28 -0.02 1.82 4.71 -0.01 -4.33 120.64 120.24 1xn1 n GLU 58 Ca 0.07 -0.42 -0.03 0.00 -0.01 0.00 0.00 57.16 56.77 1xn1 n GLU 58 Cb 0.58 -1.42 -0.03 0.00 -1.01 0.00 0.00 31.44 29.57 1xn1 n GLU 58 CO 0.00 0.00 0.00 0.82 0.09 0.00 0.00 177.13 178.04 1xn1 h ILE 59 N 0.93 0.28 -0.97 -3.67 2.04 -0.87 -3.19 117.51 112.07 1xn1 h ILE 59 Ca 0.00 -1.14 0.19 0.00 1.00 0.00 0.00 64.86 64.91 1xn1 h ILE 59 Cb 0.20 0.52 -0.18 0.00 -0.74 0.00 0.00 36.82 36.62 1xn1 h ILE 59 CO 0.00 0.09 -0.25 -0.65 0.00 0.00 0.00 178.15 177.35 1xn1 h PRO 60 N -1.01 -0.00 -0.04 2.37 0.11 -1.75 1.06 132.00 132.74 1xn1 h PRO 60 Ca -0.01 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 66.10 1xn1 h PRO 60 Cb 0.20 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.31 1xn1 h PRO 60 CO 0.01 -0.00 0.02 1.25 -0.21 0.00 0.00 178.00 179.07 1xn1 h LEU 61 N -0.00 0.05 -0.25 2.35 5.85 -1.83 0.27 115.31 121.75 1xn1 h LEU 61 Ca 0.46 -0.13 0.02 0.00 0.84 0.00 0.00 57.88 59.07 1xn1 h LEU 61 Cb 0.70 -0.01 -0.03 0.00 0.37 0.00 0.00 40.66 41.69 1xn1 h LEU 61 CO -0.99 0.17 0.09 -0.74 -0.34 0.00 0.00 178.44 176.62 1xn1 h HIS 62 N -0.07 0.17 -0.18 1.25 2.76 -0.76 0.31 115.15 118.62 1xn1 h HIS 62 Ca 0.01 0.01 0.05 0.00 -2.20 0.00 0.00 60.37 58.24 1xn1 h HIS 62 Cb 0.13 -0.04 -0.07 0.00 1.55 0.00 0.00 27.41 28.98 1xn1 h HIS 62 CO -0.03 0.08 -0.40 0.00 -1.30 0.00 0.00 177.93 176.28 1xn1 h ALA 63 N 1.16 -0.51 -0.17 5.26 0.00 0.13 0.34 119.26 125.47 1xn1 h ALA 63 Ca 0.11 0.01 0.04 0.00 0.00 0.00 0.00 54.91 55.07 1xn1 h ALA 63 Cb 0.07 0.77 -0.04 0.00 0.00 0.00 0.00 17.79 18.59 1xn1 h ALA 63 CO -0.11 -0.89 -0.09 -0.22 0.00 0.00 0.00 179.25 177.95 1xn1 h LYS 64 N -0.44 -0.07 -0.25 0.00 3.64 -0.28 1.00 116.57 120.17 1xn1 h LYS 64 Ca 0.09 0.00 0.06 0.00 -1.27 0.00 0.00 60.65 59.53 1xn1 h LYS 64 Cb 0.60 0.02 -0.06 0.00 -0.41 0.00 0.00 32.23 32.38 1xn1 h LYS 64 CO -0.42 -0.05 -0.13 1.15 -2.27 0.00 0.00 179.45 177.73 1xn1 h THR 65 N -0.07 0.59 -0.28 1.00 2.02 0.34 -0.34 112.91 116.17 1xn1 h THR 65 Ca 0.09 0.00 -0.03 0.00 0.77 0.00 0.00 66.41 67.25 1xn1 h THR 65 Cb 0.21 0.59 -0.01 0.00 -1.74 0.00 0.00 68.15 67.20 1xn1 h THR 65 CO -0.22 0.00 0.07 -0.07 0.37 0.00 0.00 175.52 175.68 1xn1 h LEU 66 N -0.11 0.42 -0.06 2.58 3.38 0.23 -3.21 115.31 118.56 1xn1 h LEU 66 Ca 0.13 -0.23 0.04 0.00 0.09 0.00 0.00 57.88 57.92 1xn1 h LEU 66 Cb 0.31 -0.11 -0.06 0.00 0.09 0.00 0.00 40.66 40.89 1xn1 h LEU 66 CO -0.32 0.54 -0.34 0.00 0.09 0.00 0.00 178.44 178.41 1xn1 h ALA 67 N 0.90 -0.46 -0.60 1.53 0.00 0.16 -2.04 119.26 118.75 1xn1 h ALA 67 Ca 0.09 -0.01 0.17 0.00 0.00 0.00 0.00 54.91 55.17 1xn1 h ALA 67 Cb 0.28 0.62 -0.02 0.00 0.00 0.00 0.00 17.79 18.66 1xn1 h ALA 67 CO 0.00 -0.84 0.69 0.00 0.00 0.00 0.00 179.25 179.10 1xn1 h ARG 68 N -0.46 0.00 -0.42 0.00 3.08 -1.07 0.70 114.38 116.21 1xn1 h ARG 68 Ca 0.07 0.00 -0.04 0.00 0.07 0.00 0.00 59.98 60.09 1xn1 h ARG 68 Cb 0.57 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.60 1xn1 h ARG 68 CO -0.31 0.00 0.10 1.79 -1.07 0.00 0.00 179.97 180.48 1xn1 h THR 69 N 0.00 1.19 0.00 2.04 1.35 -1.42 -3.46 112.91 112.60 1xn1 h THR 69 Ca 0.28 -0.67 0.00 0.00 -0.55 0.00 0.00 66.41 65.47 1xn1 h THR 69 Cb 1.67 0.76 0.00 0.00 -1.73 0.00 0.00 68.15 68.85 1xn1 h THR 69 CO -0.00 0.24 0.00 0.61 -0.25 0.00 0.00 175.52 176.12 1xn1 n GLY 70 N -1.00 1.06 0.18 5.82 0.00 0.24 -4.90 105.19 106.59 1xn1 n GLY 70 Ca 0.03 0.00 0.05 0.00 0.00 0.00 0.00 46.02 46.10 1xn1 n GLY 70 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1xn1 h ARG 71 N 3.51 0.00 -5.68 1.61 3.08 -1.82 -3.44 114.38 111.63 1xn1 h ARG 71 Ca 0.00 0.00 -0.66 0.00 0.07 0.00 0.00 59.98 59.39 1xn1 h ARG 71 Cb 0.00 0.00 -0.11 0.00 0.08 0.00 0.00 29.97 29.94 1xn1 h ARG 71 CO 0.00 0.41 -0.54 0.71 -1.07 0.00 0.00 179.97 179.48 1xn1 s TYR 72 N -3.45 3.38 -0.31 3.04 1.51 -1.26 -4.22 117.35 116.03 1xn1 s TYR 72 Ca 0.01 0.33 0.20 0.00 -1.01 0.00 0.00 57.07 56.60 1xn1 s TYR 72 Cb 0.10 -1.92 0.19 0.00 -0.11 0.00 0.00 41.96 40.23 1xn1 s TYR 72 CO 0.70 0.53 1.46 0.00 -1.11 0.00 0.00 175.55 177.13 1xn1 h ALA 73 N 5.39 0.83 -1.83 3.71 0.00 -1.55 -3.46 119.26 122.34 1xn1 h ALA 73 Ca -0.50 -0.19 -0.00 0.00 0.00 0.00 0.00 54.91 54.22 1xn1 h ALA 73 Cb 1.20 -0.01 -0.21 0.00 0.00 0.00 0.00 17.79 18.77 1xn1 h ALA 73 CO 0.60 0.25 0.31 0.00 0.00 0.00 0.00 179.25 180.41 1xn1 s ALA 74 N -3.13 -1.84 0.10 0.00 0.00 -1.26 -4.02 121.76 111.61 1xn1 s ALA 74 Ca 0.05 1.55 0.09 0.00 0.00 0.00 0.00 51.96 53.64 1xn1 s ALA 74 Cb 0.06 -0.50 -0.04 0.00 0.00 0.00 0.00 23.12 22.64 1xn1 s ALA 74 CO 0.71 -0.33 -0.19 0.42 0.00 0.00 0.00 175.76 176.37 1xn1 s ILE 75 N -0.82 2.77 -0.09 0.00 1.01 0.41 -2.34 121.20 122.13 1xn1 s ILE 75 Ca -0.05 -1.43 0.02 0.00 0.00 0.00 0.00 60.65 59.18 1xn1 s ILE 75 Cb -0.01 -2.23 0.01 0.00 0.01 0.00 0.00 42.46 40.24 1xn1 s ILE 75 CO 0.05 0.17 -0.14 -0.69 0.00 0.00 0.00 174.94 174.33 1xn1 s VAL 76 N -1.07 1.33 -0.23 2.92 1.01 0.17 0.36 120.40 124.90 1xn1 s VAL 76 Ca 0.17 -0.56 -0.07 0.00 0.00 0.00 0.00 61.98 61.51 1xn1 s VAL 76 Cb -0.10 -1.22 -0.03 0.00 0.00 0.00 0.00 36.38 35.02 1xn1 s VAL 76 CO 0.08 0.40 0.07 -0.83 0.00 0.00 0.00 175.10 174.83 1xn1 s GLY 77 N 0.91 1.81 -0.08 4.51 0.00 -0.81 0.11 107.32 113.77 1xn1 s GLY 77 Ca -0.09 -1.00 0.03 0.00 0.00 0.00 0.00 44.72 43.66 1xn1 s GLY 77 CO 0.00 0.37 -0.16 0.00 0.00 0.00 0.00 173.10 173.30 1xn1 s ALA 78 N 1.19 1.60 -0.19 3.20 0.00 0.28 -0.49 121.76 127.35 1xn1 s ALA 78 Ca 0.05 -0.63 -0.31 0.00 0.00 0.00 0.00 51.96 51.07 1xn1 s ALA 78 Cb -0.14 -0.67 0.15 0.00 0.00 0.00 0.00 23.12 22.45 1xn1 s ALA 78 CO 0.03 0.16 1.12 0.00 0.00 0.00 0.00 175.76 177.08 1xn1 s ALA 79 N 0.58 -2.00 -0.40 0.00 0.00 -0.97 -0.53 121.76 118.43 1xn1 s ALA 79 Ca -0.15 1.63 -0.09 0.00 0.00 0.00 0.00 51.96 53.35 1xn1 s ALA 79 Cb -0.16 -0.76 0.07 0.00 0.00 0.00 0.00 23.12 22.27 1xn1 s ALA 79 CO 0.05 -0.36 0.23 0.12 0.00 0.00 0.00 175.76 175.80 1xn1 s PHE 80 N -1.45 3.33 -0.84 0.00 5.99 -1.26 -1.95 117.98 121.80 1xn1 s PHE 80 Ca 0.03 -1.51 -0.11 0.00 0.00 0.00 0.00 56.93 55.35 1xn1 s PHE 80 Cb -0.01 -2.84 0.22 0.00 0.00 0.00 0.00 43.02 40.39 1xn1 s PHE 80 CO -0.03 -0.82 0.76 0.08 -0.00 0.00 0.00 175.22 175.21 1xn1 s VAL 81 N 1.42 5.26 0.76 3.12 1.01 -0.31 -4.83 120.40 126.83 1xn1 s VAL 81 Ca 0.03 -2.79 -0.07 0.00 0.00 0.00 0.00 61.98 59.14 1xn1 s VAL 81 Cb -0.22 -4.26 0.11 0.00 0.00 0.00 0.00 36.38 32.01 1xn1 s VAL 81 CO 0.02 -1.03 1.07 -0.63 0.00 0.00 0.00 175.10 174.54 1xn1 s ILE 82 N -0.19 2.19 -0.56 2.22 1.09 -1.26 -4.35 121.20 120.34 1xn1 s ILE 82 Ca 0.20 -0.29 -0.19 0.00 -1.10 0.00 0.00 60.65 59.28 1xn1 s ILE 82 Cb -0.12 -2.90 0.09 0.00 -1.06 0.00 0.00 42.46 38.47 1xn1 s ILE 82 CO -0.08 0.00 0.65 -0.62 -0.10 0.00 0.00 174.94 174.79 1xn1 s ASP 83 N -4.65 6.19 0.61 3.58 -1.08 -1.26 -4.68 116.67 115.38 1xn1 s ASP 83 Ca 0.64 -1.29 0.26 0.00 -0.52 0.00 0.00 52.55 51.64 1xn1 s ASP 83 Cb -0.08 -2.29 1.23 0.00 -1.46 0.00 0.00 42.92 40.33 1xn1 s ASP 83 CO 0.46 -1.01 1.66 1.23 0.52 0.00 0.00 175.17 178.04 1xn1 h GLY 84 N 9.77 0.00 0.00 2.66 0.00 -1.93 -3.44 103.07 110.14 1xn1 h GLY 84 Ca -0.29 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.04 1xn1 h GLY 84 CO 1.05 0.00 0.00 0.61 0.00 0.00 0.00 176.54 178.20 1xn1 n GLY 85 N -1.52 2.34 0.36 4.60 0.00 -1.26 -4.81 105.19 104.91 1xn1 n GLY 85 Ca 0.10 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 45.94 1xn1 n GLY 85 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 1xn1 n ILE 86 N -2.00 1.20 -4.38 -0.61 5.41 -1.26 -5.03 119.36 112.69 1xn1 n ILE 86 Ca 0.00 -0.16 -0.27 0.00 1.00 0.00 0.00 62.75 63.31 1xn1 n ILE 86 Cb 0.00 -1.87 -0.11 0.00 -0.71 0.00 0.00 39.64 36.94 1xn1 n ILE 86 CO 0.00 0.00 0.00 -0.31 0.00 0.00 0.00 176.55 176.24 1xn1 s TYR 87 N -2.45 2.40 0.10 1.39 1.51 -1.26 -5.09 117.35 113.95 1xn1 s TYR 87 Ca -0.27 -0.32 -0.31 0.00 -1.01 0.00 0.00 57.07 55.16 1xn1 s TYR 87 Cb 0.09 -1.21 -0.08 0.00 -0.11 0.00 0.00 41.96 40.65 1xn1 s TYR 87 CO 0.35 0.47 1.47 1.03 -1.11 0.00 0.00 175.55 177.76 1xn1 s ARG 88 N -2.57 4.27 0.05 -0.62 0.52 -1.26 -4.16 118.95 115.19 1xn1 s ARG 88 Ca 0.21 2.15 0.18 0.00 -0.52 0.00 0.00 55.73 57.74 1xn1 s ARG 88 Cb -0.09 -3.35 -0.14 0.00 0.52 0.00 0.00 34.95 31.90 1xn1 s ARG 88 CO 0.11 -0.54 0.78 -2.39 0.02 0.00 0.00 175.30 173.28 1xn1 n HIS 89 N 4.48 0.87 -0.16 -0.53 1.44 -1.26 -4.39 115.22 115.67 1xn1 n HIS 89 Ca 0.13 0.29 0.04 0.00 -2.01 0.00 0.00 57.72 56.17 1xn1 n HIS 89 Cb 0.42 -1.04 0.34 0.00 0.12 0.00 0.00 29.99 29.83 1xn1 n HIS 89 CO 0.00 0.00 0.00 0.38 -2.81 0.00 0.00 176.34 173.91 1xn1 h ASP 90 N 0.00 0.68 -0.64 4.39 3.04 -1.91 -0.18 116.42 121.80 1xn1 h ASP 90 Ca -0.16 -0.01 0.04 0.00 -3.24 0.00 0.00 57.03 53.66 1xn1 h ASP 90 Cb 1.53 -0.16 -0.05 0.00 -1.04 0.00 0.00 39.33 39.62 1xn1 h ASP 90 CO 0.04 0.46 0.38 -0.26 -2.04 0.00 0.00 179.24 177.82 1xn1 h PHE 91 N 0.79 0.70 0.29 4.15 -1.00 -2.00 0.02 116.94 119.89 1xn1 h PHE 91 Ca 0.27 0.02 -0.01 0.00 2.81 0.00 0.00 57.97 61.06 1xn1 h PHE 91 Cb 0.10 -0.22 0.00 0.00 3.61 0.00 0.00 35.95 39.44 1xn1 h PHE 91 CO -0.00 0.37 -0.14 0.28 -1.61 0.00 0.00 178.31 177.21 1xn1 h VAL 92 N 0.72 0.50 -0.98 -0.55 2.07 -1.69 -2.85 116.25 113.47 1xn1 h VAL 92 Ca 0.27 -0.83 0.33 0.00 0.82 0.00 0.00 66.70 67.29 1xn1 h VAL 92 Cb 0.09 0.81 -0.18 0.00 -1.52 0.00 0.00 31.29 30.49 1xn1 h VAL 92 CO -0.14 0.12 0.29 0.00 0.02 0.00 0.00 177.57 177.86 1xn1 h ALA 93 N -0.61 1.63 0.80 1.67 0.00 -0.86 -0.38 119.26 121.50 1xn1 h ALA 93 Ca -0.04 0.29 -0.04 0.00 0.00 0.00 0.00 54.91 55.12 1xn1 h ALA 93 Cb 0.49 0.43 0.01 0.00 0.00 0.00 0.00 17.79 18.72 1xn1 h ALA 93 CO 0.07 -0.71 -0.38 1.15 0.00 0.00 0.00 179.25 179.37 1xn1 h THR 94 N 0.05 0.00 -0.92 0.00 2.02 -0.99 -0.46 112.91 112.61 1xn1 h THR 94 Ca 0.70 -0.17 0.25 0.00 0.77 0.00 0.00 66.41 67.96 1xn1 h THR 94 Cb 1.65 0.00 -0.13 0.00 -1.74 0.00 0.00 68.15 67.93 1xn1 h THR 94 CO -0.81 0.00 0.39 0.00 0.37 0.00 0.00 175.52 175.47 1xn1 h ALA 95 N -1.34 1.52 0.11 6.16 0.00 -0.88 0.39 119.26 125.21 1xn1 h ALA 95 Ca -0.11 0.18 -0.01 0.00 0.00 0.00 0.00 54.91 54.98 1xn1 h ALA 95 Cb 0.82 0.19 0.00 0.00 0.00 0.00 0.00 17.79 18.81 1xn1 h ALA 95 CO 0.18 -0.42 -0.05 0.28 0.00 0.00 0.00 179.25 179.24 1xn1 h VAL 96 N 0.34 1.10 -0.55 0.00 2.07 -1.12 1.36 116.25 119.44 1xn1 h VAL 96 Ca 0.60 -0.91 -0.04 0.00 0.82 0.00 0.00 66.70 67.17 1xn1 h VAL 96 Cb 1.21 1.66 -0.03 0.00 -1.52 0.00 0.00 31.29 32.62 1xn1 h VAL 96 CO -0.58 0.22 0.18 0.40 0.02 0.00 0.00 177.57 177.80 1xn1 h ILE 97 N -0.57 1.22 -0.10 4.57 5.03 -0.16 0.10 117.51 127.59 1xn1 h ILE 97 Ca -0.01 -0.73 -0.13 0.00 -0.12 0.00 0.00 64.86 63.86 1xn1 h ILE 97 Cb 0.46 0.60 0.01 0.00 -3.03 0.00 0.00 36.82 34.86 1xn1 h ILE 97 CO 0.02 0.28 -0.46 0.78 -0.68 0.00 0.00 178.15 178.09 1xn1 h ASN 98 N 0.81 0.58 -0.30 1.72 -0.26 -0.24 -2.93 115.58 114.96 1xn1 h ASN 98 Ca 0.18 -0.64 0.05 0.00 -0.56 0.00 0.00 56.30 55.34 1xn1 h ASN 98 Cb 0.23 -0.17 -0.05 0.00 -1.06 0.00 0.00 38.32 37.27 1xn1 h ASN 98 CO -0.01 1.12 -0.01 1.23 -1.06 0.00 0.00 177.43 178.71 1xn1 h GLY 99 N 0.08 0.28 1.12 2.83 0.00 0.23 0.63 103.07 108.24 1xn1 h GLY 99 Ca -0.03 0.04 0.03 0.00 0.00 0.00 0.00 47.33 47.37 1xn1 h GLY 99 CO 0.10 -0.07 0.54 -0.33 0.00 0.00 0.00 176.54 176.77 1xn1 h MET 100 N 0.08 1.00 -0.10 4.80 2.86 -1.05 0.31 114.93 122.83 1xn1 h MET 100 Ca 0.14 -0.06 -0.01 0.00 -2.06 0.00 0.00 59.70 57.72 1xn1 h MET 100 Cb 0.19 -0.23 -0.00 0.00 0.06 0.00 0.00 31.60 31.62 1xn1 h MET 100 CO -0.25 0.66 0.04 1.98 1.06 0.00 0.00 176.91 180.41 1xn1 h MET 101 N 1.03 0.15 -0.45 1.72 -1.53 -0.96 -0.59 114.93 114.30 1xn1 h MET 101 Ca 0.32 -0.03 0.04 0.00 -3.44 0.00 0.00 59.70 56.59 1xn1 h MET 101 Cb -0.01 -0.02 -0.04 0.00 -0.55 0.00 0.00 31.60 30.97 1xn1 h MET 101 CO -0.09 0.26 0.21 0.37 0.14 0.00 0.00 176.91 177.81 1xn1 h GLN 102 N -0.00 0.41 -0.47 0.39 4.15 0.16 -0.91 115.11 118.83 1xn1 h GLN 102 Ca 0.03 -0.02 -0.06 0.00 0.77 0.00 0.00 58.65 59.37 1xn1 h GLN 102 Cb 0.17 -0.09 -0.02 0.00 0.21 0.00 0.00 27.48 27.75 1xn1 h GLN 102 CO -0.00 0.27 0.07 0.28 -1.93 0.00 0.00 178.83 177.53 1xn1 h VAL 103 N 0.43 1.25 -0.21 2.39 2.07 -0.31 -0.51 116.25 121.35 1xn1 h VAL 103 Ca 0.20 -0.92 -0.09 0.00 0.82 0.00 0.00 66.70 66.71 1xn1 h VAL 103 Cb 0.13 0.93 -0.01 0.00 -1.52 0.00 0.00 31.29 30.81 1xn1 h VAL 103 CO -0.15 0.32 -0.27 0.06 0.02 0.00 0.00 177.57 177.55 1xn1 h GLN 104 N 0.66 0.40 -0.60 1.57 3.07 -0.83 0.17 115.11 119.55 1xn1 h GLN 104 Ca 0.14 -0.15 -0.08 0.00 0.09 0.00 0.00 58.65 58.66 1xn1 h GLN 104 Cb 0.39 -0.02 -0.02 0.00 0.08 0.00 0.00 27.48 27.91 1xn1 h GLN 104 CO 0.01 0.64 0.08 -0.07 0.09 0.00 0.00 178.83 179.58 1xn1 h LEU 105 N 0.36 0.98 0.58 0.06 3.38 -0.84 0.57 115.31 120.40 1xn1 h LEU 105 Ca 0.05 -0.27 -0.03 0.00 0.09 0.00 0.00 57.88 57.72 1xn1 h LEU 105 Cb 0.67 -0.26 0.01 0.00 0.09 0.00 0.00 40.66 41.16 1xn1 h LEU 105 CO 0.05 1.00 -0.28 -0.33 0.09 0.00 0.00 178.44 178.97 1xn1 h GLU 106 N 0.92 -0.75 0.00 1.13 5.08 -0.41 -3.26 114.58 117.28 1xn1 h GLU 106 Ca 0.18 0.05 0.00 0.00 -1.00 0.00 0.00 59.36 58.59 1xn1 h GLU 106 Cb 0.45 0.17 0.00 0.00 0.50 0.00 0.00 28.75 29.87 1xn1 h GLU 106 CO 0.02 -0.50 0.00 0.25 -1.00 0.00 0.00 179.01 177.77 1xn1 n THR 107 N -4.35 0.49 -3.77 1.13 -2.24 0.53 -4.90 114.28 101.17 1xn1 n THR 107 Ca -0.10 -0.09 -0.26 0.00 -2.27 0.00 0.00 64.05 61.33 1xn1 n THR 107 Cb 0.31 -0.68 0.04 0.00 -2.10 0.00 0.00 70.33 67.90 1xn1 n THR 107 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1xn1 n GLU 108 N -1.99 -5.87 -4.00 -0.78 1.02 0.20 -4.97 120.64 104.24 1xn1 n GLU 108 Ca 0.05 0.66 -0.30 0.00 -0.02 0.00 0.00 57.16 57.55 1xn1 n GLU 108 Cb 0.36 -5.50 -0.16 0.00 -0.02 0.00 0.00 31.44 26.11 1xn1 n GLU 108 CO 0.00 0.00 0.00 0.08 1.18 0.00 0.00 177.13 178.39 1xn1 s VAL 109 N -3.41 1.57 -0.04 2.62 1.01 -1.17 -5.05 120.40 115.94 1xn1 s VAL 109 Ca 0.43 -0.79 -0.36 0.00 0.00 0.00 0.00 61.98 61.26 1xn1 s VAL 109 Cb -0.21 -1.57 -0.14 0.00 0.00 0.00 0.00 36.38 34.46 1xn1 s VAL 109 CO 0.80 0.31 1.65 -2.65 0.00 0.00 0.00 175.10 175.22 1xn1 n PRO 110 N 4.74 1.67 -3.89 2.72 -0.02 -1.26 -4.36 135.00 134.61 1xn1 n PRO 110 Ca -0.16 0.61 -0.34 0.00 -2.02 0.00 0.00 63.50 61.59 1xn1 n PRO 110 Cb 0.48 -2.35 -0.13 0.00 -0.02 0.00 0.00 33.50 31.48 1xn1 n PRO 110 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 1xn1 s VAL 111 N 2.39 2.87 0.39 -1.45 1.01 -1.25 0.15 120.40 124.52 1xn1 s VAL 111 Ca 0.89 -1.99 -0.20 0.00 0.00 0.00 0.00 61.98 60.68 1xn1 s VAL 111 Cb -0.85 -2.93 -0.10 0.00 0.00 0.00 0.00 36.38 32.50 1xn1 s VAL 111 CO 0.51 -0.51 0.89 -0.76 0.00 0.00 0.00 175.10 175.23 1xn1 s LEU 112 N 1.09 4.01 -0.22 3.92 1.02 0.16 -4.87 118.68 123.78 1xn1 s LEU 112 Ca 0.05 1.59 -0.04 0.00 0.02 0.00 0.00 54.13 55.76 1xn1 s LEU 112 Cb -0.21 -4.36 -0.01 0.00 0.02 0.00 0.00 46.19 41.63 1xn1 s LEU 112 CO -0.05 -0.29 -0.04 -0.55 0.02 0.00 0.00 176.35 175.45 1xn1 s SER 113 N -2.14 4.34 -0.18 2.29 0.15 -1.26 -1.93 113.70 114.95 1xn1 s SER 113 Ca 0.59 -0.38 0.14 0.00 0.70 0.00 0.00 55.95 56.99 1xn1 s SER 113 Cb -0.10 -1.75 0.43 0.00 -1.71 0.00 0.00 66.02 62.89 1xn1 s SER 113 CO 0.15 -0.02 1.20 0.52 1.20 0.00 0.00 173.24 176.30 1xn1 n VAL 114 N 4.79 1.82 -2.70 4.45 0.31 0.36 -4.85 118.33 122.51 1xn1 n VAL 114 Ca -0.18 -2.97 -0.42 0.00 -0.01 0.00 0.00 64.34 60.76 1xn1 n VAL 114 Cb 0.51 -0.08 0.01 0.00 -0.91 0.00 0.00 33.84 33.37 1xn1 n VAL 114 CO 0.00 0.00 0.00 0.52 -1.32 0.00 0.00 176.83 176.03 1xn1 n VAL 115 N -0.76 5.11 -2.49 2.52 0.31 -1.18 -2.29 118.33 119.55 1xn1 n VAL 115 Ca 0.20 -5.37 -0.36 0.00 -0.01 0.00 0.00 64.34 58.79 1xn1 n VAL 115 Cb 0.81 -2.11 -0.03 0.00 -0.91 0.00 0.00 33.84 31.60 1xn1 n VAL 115 CO 0.00 0.00 0.00 -0.76 -1.32 0.00 0.00 176.83 174.75 1xn1 s LEU 116 N -2.08 4.10 -0.27 7.52 2.01 -0.82 -4.79 118.68 124.34 1xn1 s LEU 116 Ca 0.36 2.09 -0.01 0.00 0.01 0.00 0.00 54.13 56.58 1xn1 s LEU 116 Cb 0.09 -4.21 0.08 0.00 0.01 0.00 0.00 46.19 42.16 1xn1 s LEU 116 CO 0.04 -0.58 0.05 -0.89 1.01 0.00 0.00 176.35 175.98 1xn1 s THR 117 N -1.65 1.03 0.59 5.49 2.01 -1.26 -1.16 115.64 120.69 1xn1 s THR 117 Ca 0.59 -1.24 -0.18 0.00 0.31 0.00 0.00 61.69 61.17 1xn1 s THR 117 Cb -0.23 -1.62 -0.04 0.00 0.01 0.00 0.00 72.50 70.62 1xn1 s THR 117 CO 0.29 -0.45 1.12 -2.16 -0.69 0.00 0.00 174.62 172.72 1xn1 s PRO 118 N 1.58 3.15 0.04 4.92 0.04 -1.26 -4.97 135.00 138.50 1xn1 s PRO 118 Ca 0.04 1.51 -0.25 0.00 0.04 0.00 0.00 61.00 62.34 1xn1 s PRO 118 Cb -0.18 -1.99 -0.17 0.00 0.04 0.00 0.00 34.50 32.20 1xn1 s PRO 118 CO -0.16 -0.99 1.52 0.45 0.04 0.00 0.00 177.00 177.86 1xn1 h HIS 119 N 0.73 -0.07 -4.15 0.56 3.86 -2.00 -3.45 115.15 110.63 1xn1 h HIS 119 Ca -0.49 -0.00 -0.48 0.00 -1.16 0.00 0.00 60.37 58.24 1xn1 h HIS 119 Cb 1.25 0.02 -0.28 0.00 1.06 0.00 0.00 27.41 29.47 1xn1 h HIS 119 CO 0.53 0.14 -0.81 -1.01 0.86 0.00 0.00 177.93 177.64 1xn1 s HIS 120 N -5.37 1.29 -0.30 2.45 3.76 -1.26 -4.96 115.29 110.90 1xn1 s HIS 120 Ca -0.14 -0.28 -0.08 0.00 -0.15 0.00 0.00 55.06 54.41 1xn1 s HIS 120 Cb 0.04 -0.80 0.18 0.00 1.11 0.00 0.00 32.58 33.11 1xn1 s HIS 120 CO 0.65 0.00 0.89 0.12 -0.85 0.00 0.00 174.74 175.55 1xn1 s PHE 121 N -0.52 -0.93 -0.39 1.40 5.36 -1.26 -5.06 117.98 116.58 1xn1 s PHE 121 Ca 0.04 0.84 0.05 0.00 -0.96 0.00 0.00 56.93 56.90 1xn1 s PHE 121 Cb -0.06 0.27 0.45 0.00 -0.34 0.00 0.00 43.02 43.34 1xn1 s PHE 121 CO 0.00 -0.52 1.38 0.72 -1.46 0.00 0.00 175.22 175.34 1xn1 n HIS 121 N 5.39 2.90 -3.69 10.12 8.25 -1.26 -4.76 115.22 132.18 1xn1 n HIS 121 Ca -0.01 -2.45 -0.26 0.00 -0.26 0.00 0.00 57.72 54.73 1xn1 n HIS 121 Cb 0.54 -0.58 -0.04 0.00 1.12 0.00 0.00 29.99 31.03 1xn1 n HIS 121 CO 0.00 0.00 0.00 -1.91 0.64 0.00 0.00 176.34 175.07 1xn1 n GLU 121 N -0.74 -2.19 -1.42 -0.41 4.07 -1.26 -4.91 120.64 113.78 1xn1 n GLU 121 Ca 0.48 0.21 -0.29 0.00 -0.06 0.00 0.00 57.16 57.50 1xn1 n GLU 121 Cb 0.87 -4.82 0.17 0.00 -0.06 0.00 0.00 31.44 27.60 1xn1 n GLU 121 CO 0.00 0.00 0.00 -1.12 -0.06 0.00 0.00 177.13 175.95 1xn1 s SER 121 N -2.79 2.81 0.06 4.31 0.01 -1.26 -4.85 113.70 111.99 1xn1 s SER 121 Ca 0.50 0.87 -0.15 0.00 1.31 0.00 0.00 55.95 58.48 1xn1 s SER 121 Cb -0.28 -1.34 -0.26 0.00 0.21 0.00 0.00 66.02 64.35 1xn1 s SER 121 CO 0.62 -2.98 1.15 0.07 0.41 0.00 0.00 173.24 172.50 1xn1 h LYS 122 N -1.79 0.66 -0.51 12.44 -0.00 -1.98 -2.29 116.57 123.09 1xn1 h LYS 122 Ca -0.50 -0.77 -0.11 0.00 -0.00 0.00 0.00 60.65 59.27 1xn1 h LYS 122 Cb 1.32 0.23 -0.02 0.00 -0.00 0.00 0.00 32.23 33.76 1xn1 h LYS 122 CO 0.54 1.34 -0.13 0.93 -0.00 0.00 0.00 179.45 182.12 1xn1 h GLU 123 N 0.31 0.96 0.05 0.07 3.07 -1.98 0.90 114.58 117.96 1xn1 h GLU 123 Ca -0.15 -0.36 -0.00 0.00 -0.50 0.00 0.00 59.36 58.35 1xn1 h GLU 123 Cb 1.76 -0.06 0.00 0.00 -0.84 0.00 0.00 28.75 29.61 1xn1 h GLU 123 CO 0.21 1.03 -0.02 0.45 -1.40 0.00 0.00 179.01 179.28 1xn1 h HIS 124 N 0.85 -0.06 -0.61 4.33 3.86 -1.93 -0.13 115.15 121.46 1xn1 h HIS 124 Ca 0.13 -0.00 0.04 0.00 -1.16 0.00 0.00 60.37 59.38 1xn1 h HIS 124 Cb 0.68 0.02 -0.04 0.00 1.06 0.00 0.00 27.41 29.13 1xn1 h HIS 124 CO 0.04 0.27 0.36 1.25 0.86 0.00 0.00 177.93 180.71 1xn1 h HIS 125 N -0.40 0.66 -0.37 2.45 6.17 -1.34 -0.45 115.15 121.88 1xn1 h HIS 125 Ca -0.01 0.02 -0.04 0.00 0.71 0.00 0.00 60.37 61.06 1xn1 h HIS 125 Cb 0.36 -0.21 -0.02 0.00 2.52 0.00 0.00 27.41 30.06 1xn1 h HIS 125 CO 0.04 0.36 0.09 -0.44 0.71 0.00 0.00 177.93 178.68 1xn1 h ASP 126 N 0.69 0.56 -0.20 3.26 3.32 -0.78 0.23 116.42 123.50 1xn1 h ASP 126 Ca 0.26 -0.23 0.03 0.00 0.02 0.00 0.00 57.03 57.11 1xn1 h ASP 126 Cb 0.08 -0.15 -0.03 0.00 0.22 0.00 0.00 39.33 39.46 1xn1 h ASP 126 CO -0.13 0.65 0.02 0.15 -1.72 0.00 0.00 179.24 178.21 1xn1 h PHE 127 N 0.45 0.04 0.02 4.55 3.57 -0.37 0.20 116.94 125.40 1xn1 h PHE 127 Ca 0.12 0.01 -0.21 0.00 3.53 0.00 0.00 57.97 61.41 1xn1 h PHE 127 Cb 0.30 0.01 -0.01 0.00 2.79 0.00 0.00 35.95 39.05 1xn1 h PHE 127 CO 0.02 0.00 -0.95 0.74 -2.23 0.00 0.00 178.31 175.89 1xn1 h PHE 128 N 0.10 0.37 -0.69 0.41 -1.00 -1.06 0.86 116.94 115.92 1xn1 h PHE 128 Ca 0.09 -0.22 0.03 0.00 2.81 0.00 0.00 57.97 60.69 1xn1 h PHE 128 Cb 0.10 -0.04 -0.04 0.00 3.61 0.00 0.00 35.95 39.58 1xn1 h PHE 128 CO -0.15 1.06 0.46 1.25 -1.61 0.00 0.00 178.31 179.31 1xn1 h HIS 129 N 0.12 0.80 0.01 -0.55 2.76 -0.32 0.99 115.15 118.97 1xn1 h HIS 129 Ca -0.06 0.02 -0.00 0.00 -2.20 0.00 0.00 60.37 58.13 1xn1 h HIS 129 Cb 1.60 -0.27 0.00 0.00 1.55 0.00 0.00 27.41 30.29 1xn1 h HIS 129 CO 0.04 0.47 -0.01 0.00 -1.30 0.00 0.00 177.93 177.13 1xn1 h ALA 130 N 1.60 -0.02 0.00 5.26 0.00 -0.22 -3.35 119.26 122.53 1xn1 h ALA 130 Ca 0.27 -0.37 -0.05 0.00 0.00 0.00 0.00 54.91 54.77 1xn1 h ALA 130 Cb 0.06 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 17.85 1xn1 h ALA 130 CO -0.08 -0.13 -0.23 1.25 0.00 0.00 0.00 179.25 180.07 1xn1 h HIS 131 N -0.79 0.00 -0.30 0.00 6.17 0.12 -2.77 115.15 117.58 1xn1 h HIS 131 Ca -0.00 0.00 -0.03 0.00 0.71 0.00 0.00 60.37 61.05 1xn1 h HIS 131 Cb 0.74 0.00 -0.02 0.00 2.52 0.00 0.00 27.41 30.65 1xn1 h HIS 131 CO 0.19 0.23 0.06 0.74 0.71 0.00 0.00 177.93 179.85 1xn1 h PHE 132 N 0.00 0.44 -0.50 5.26 -1.00 -0.95 -1.46 116.94 118.72 1xn1 h PHE 132 Ca -0.00 -0.02 0.10 0.00 2.81 0.00 0.00 57.97 60.85 1xn1 h PHE 132 Cb 0.44 -0.13 -0.08 0.00 3.61 0.00 0.00 35.95 39.78 1xn1 h PHE 132 CO 0.00 0.40 0.01 -0.22 -1.61 0.00 0.00 178.31 176.89 1xn1 h LYS 133 N 0.43 0.13 0.74 1.51 3.64 -1.63 0.84 116.57 122.23 1xn1 h LYS 133 Ca 0.10 -0.01 -0.03 0.00 -1.27 0.00 0.00 60.65 59.44 1xn1 h LYS 133 Cb 0.19 -0.03 0.00 0.00 -0.41 0.00 0.00 32.23 31.99 1xn1 h LYS 133 CO -0.00 0.08 -0.41 0.28 -2.27 0.00 0.00 179.45 177.14 1xn1 h VAL 134 N 0.13 0.17 -0.91 2.00 2.07 -1.41 -1.35 116.25 116.95 1xn1 h VAL 134 Ca 0.26 0.00 0.12 0.00 0.82 0.00 0.00 66.70 67.90 1xn1 h VAL 134 Cb 0.38 0.17 -0.09 0.00 -1.52 0.00 0.00 31.29 30.24 1xn1 h VAL 134 CO -0.41 0.00 0.53 0.11 0.02 0.00 0.00 177.57 177.82 1xn1 h LYS 135 N -1.06 0.79 -0.46 1.57 1.57 -0.91 0.16 116.57 118.23 1xn1 h LYS 135 Ca -0.10 -0.05 0.05 0.00 -1.87 0.00 0.00 60.65 58.69 1xn1 h LYS 135 Cb 0.84 -0.18 -0.05 0.00 0.08 0.00 0.00 32.23 32.92 1xn1 h LYS 135 CO 0.13 0.53 0.20 0.78 -0.57 0.00 0.00 179.45 180.51 1xn1 h GLY 136 N 0.82 0.63 0.87 3.86 0.00 0.10 0.20 103.07 109.55 1xn1 h GLY 136 Ca 0.46 -0.13 -0.00 0.00 0.00 0.00 0.00 47.33 47.67 1xn1 h GLY 136 CO -0.29 0.06 0.01 -2.08 0.00 0.00 0.00 176.54 174.24 1xn1 h VAL 137 N 0.40 1.11 -0.75 4.60 2.07 0.16 -2.05 116.25 121.79 1xn1 h VAL 137 Ca 0.21 -0.34 0.17 0.00 0.82 0.00 0.00 66.70 67.56 1xn1 h VAL 137 Cb 0.17 1.30 -0.05 0.00 -1.52 0.00 0.00 31.29 31.19 1xn1 h VAL 137 CO -0.18 0.09 0.51 -0.33 0.02 0.00 0.00 177.57 177.68 1xn1 h GLU 138 N -0.10 0.31 -0.38 1.57 5.08 -0.14 0.20 114.58 121.11 1xn1 h GLU 138 Ca 0.01 -0.02 -0.13 0.00 -1.00 0.00 0.00 59.36 58.22 1xn1 h GLU 138 Cb 0.14 -0.07 -0.01 0.00 0.50 0.00 0.00 28.75 29.31 1xn1 h GLU 138 CO -0.00 0.20 -0.27 0.00 -1.00 0.00 0.00 179.01 177.94 1xn1 h ALA 139 N 1.65 0.80 0.13 3.43 0.00 0.01 -2.01 119.26 123.27 1xn1 h ALA 139 Ca 0.37 -0.40 -0.01 0.00 0.00 0.00 0.00 54.91 54.88 1xn1 h ALA 139 Cb 0.99 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.64 1xn1 h ALA 139 CO -0.10 0.65 -0.06 0.00 0.00 0.00 0.00 179.25 179.74 1xn1 h ALA 140 N 1.01 -0.17 -0.41 0.00 0.00 0.03 0.26 119.26 119.97 1xn1 h ALA 140 Ca 0.09 -0.08 0.05 0.00 0.00 0.00 0.00 54.91 54.97 1xn1 h ALA 140 Cb 0.80 0.07 -0.05 0.00 0.00 0.00 0.00 17.79 18.61 1xn1 h ALA 140 CO 0.07 -0.55 0.13 0.45 0.00 0.00 0.00 179.25 179.35 1xn1 h HIS 141 N -0.26 0.23 -0.44 0.00 -0.00 -1.24 0.25 115.15 113.70 1xn1 h HIS 141 Ca -0.02 0.02 -0.05 0.00 -0.00 0.00 0.00 60.37 60.32 1xn1 h HIS 141 Cb 0.21 -0.04 -0.02 0.00 -0.00 0.00 0.00 27.41 27.55 1xn1 h HIS 141 CO -0.04 0.08 0.06 0.00 -0.00 0.00 0.00 177.93 178.02 1xn1 h ALA 142 N 1.28 1.28 -0.05 2.45 0.00 -1.18 0.19 119.26 123.23 1xn1 h ALA 142 Ca 0.19 -0.21 0.02 0.00 0.00 0.00 0.00 54.91 54.92 1xn1 h ALA 142 Cb 0.19 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 17.78 1xn1 h ALA 142 CO -0.21 0.49 -0.06 0.00 0.00 0.00 0.00 179.25 179.47 1xn1 h ALA 143 N 1.42 -0.03 -0.27 0.00 0.00 0.14 0.19 119.26 120.71 1xn1 h ALA 143 Ca 0.14 0.02 -0.04 0.00 0.00 0.00 0.00 54.91 55.03 1xn1 h ALA 143 Cb 0.32 0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.23 1xn1 h ALA 143 CO 0.01 -0.54 0.01 -0.07 0.00 0.00 0.00 179.25 178.66 1xn1 h LEU 144 N -0.09 0.46 -0.28 0.00 3.38 -0.87 -2.51 115.31 115.39 1xn1 h LEU 144 Ca 0.04 -0.30 0.05 0.00 0.09 0.00 0.00 57.88 57.77 1xn1 h LEU 144 Cb 0.15 -0.12 -0.08 0.00 0.09 0.00 0.00 40.66 40.70 1xn1 h LEU 144 CO -0.10 0.64 -0.50 -0.61 0.09 0.00 0.00 178.44 177.97 1xn1 h GLN 145 N 0.26 -0.43 -0.27 1.13 4.15 -0.00 0.39 115.11 120.34 1xn1 h GLN 145 Ca 0.08 0.03 -0.19 0.00 0.77 0.00 0.00 58.65 59.33 1xn1 h GLN 145 Cb 0.40 0.10 0.00 0.00 0.21 0.00 0.00 27.48 28.19 1xn1 h GLN 145 CO 0.01 -0.29 -0.59 0.97 -1.93 0.00 0.00 178.83 177.00 1xn1 h ILE 146 N -0.45 1.27 -0.61 2.39 6.09 -0.69 -1.13 117.51 124.38 1xn1 h ILE 146 Ca 0.08 -1.77 0.06 0.00 -1.37 0.00 0.00 64.86 61.85 1xn1 h ILE 146 Cb 0.63 1.69 -0.05 0.00 0.47 0.00 0.00 36.82 39.55 1xn1 h ILE 146 CO -0.51 0.58 0.33 0.58 -3.07 0.00 0.00 178.15 176.05 1xn1 h VAL 147 N 0.65 0.96 -0.43 2.19 2.07 -1.18 0.20 116.25 120.71 1xn1 h VAL 147 Ca 0.00 -0.21 -0.11 0.00 0.82 0.00 0.00 66.70 67.20 1xn1 h VAL 147 Cb 1.20 0.29 -0.01 0.00 -1.52 0.00 0.00 31.29 31.25 1xn1 h VAL 147 CO 0.13 0.11 -0.16 0.77 0.02 0.00 0.00 177.57 178.44 1xn1 h SER 148 N 0.61 0.89 0.42 0.57 4.64 -0.86 -1.77 113.55 118.06 1xn1 h SER 148 Ca 0.27 -0.39 -0.06 0.00 -0.47 0.00 0.00 61.79 61.15 1xn1 h SER 148 Cb 0.17 -0.24 -0.01 0.00 -0.31 0.00 0.00 62.40 62.01 1xn1 h SER 148 CO -0.18 1.07 -0.29 -0.08 -0.87 0.00 0.00 176.83 176.48 1xn1 h GLU 149 N 0.70 0.00 0.11 4.77 4.57 -0.31 -2.72 114.58 121.69 1xn1 h GLU 149 Ca 0.10 0.00 -0.15 0.00 -1.18 0.00 0.00 59.36 58.13 1xn1 h GLU 149 Cb 0.71 0.00 0.02 0.00 -0.16 0.00 0.00 28.75 29.32 1xn1 h GLU 149 CO 0.05 0.29 -0.65 0.00 -1.18 0.00 0.00 179.01 177.53 1xn1 h ARG 150 N 0.00 0.25 -0.96 1.92 3.08 -0.51 -3.28 114.38 114.87 1xn1 h ARG 150 Ca -0.00 -0.41 0.24 0.00 0.07 0.00 0.00 59.98 59.88 1xn1 h ARG 150 Cb 0.58 0.15 -0.13 0.00 0.08 0.00 0.00 29.97 30.66 1xn1 h ARG 150 CO 0.04 1.19 0.51 0.66 -1.07 0.00 0.00 179.97 181.30 1xn1 h SER 151 N -0.47 0.53 0.00 7.04 4.64 -1.17 0.18 113.55 124.31 1xn1 h SER 151 Ca -0.11 0.15 0.00 0.00 -0.47 0.00 0.00 61.79 61.36 1xn1 h SER 151 Cb 1.50 0.08 0.00 0.00 -0.31 0.00 0.00 62.40 63.66 1xn1 h SER 151 CO 0.12 0.05 0.00 -2.11 -0.87 0.00 0.00 176.83 174.02 1xn1 n ARG 152 N -4.96 0.48 0.00 4.77 -4.01 -1.04 -5.11 116.66 106.79 1xn1 n ARG 152 Ca 0.25 0.00 0.00 0.00 -1.04 0.00 0.00 57.85 57.06 1xn1 n ARG 152 Cb 0.72 -1.26 0.00 0.00 -3.04 0.00 0.00 32.46 28.88 1xn1 n ARG 152 CO 0.00 0.00 0.00 -0.89 -3.04 0.00 0.00 177.63 173.70