#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xma n ASP 5 N 0.00 0.00 -0.03 -3.46 8.00 -1.26 -4.00 116.55 115.80 1xma n ASP 5 Ca 0.00 0.48 -0.14 0.00 0.71 0.00 0.00 54.79 55.84 1xma n ASP 5 Cb 0.00 -0.49 -0.10 0.00 -0.02 0.00 0.00 41.12 40.51 1xma n ASP 5 CO 0.00 0.00 0.00 0.58 -0.39 0.00 0.00 177.20 177.39 1xma h VAL 6 N 0.00 1.47 0.00 2.53 2.07 -2.08 -3.24 116.25 117.00 1xma h VAL 6 Ca 0.00 -1.61 -0.02 0.00 0.82 0.00 0.00 66.70 65.88 1xma h VAL 6 Cb 0.45 2.43 -0.00 0.00 -1.52 0.00 0.00 31.29 32.64 1xma h VAL 6 CO 0.00 0.44 -0.12 -0.29 0.02 0.00 0.00 177.57 177.63 1xma h ILE 7 N -0.39 0.71 -1.00 4.57 6.09 -2.02 -2.87 117.51 122.59 1xma h ILE 7 Ca -0.01 -0.47 0.29 0.00 -1.37 0.00 0.00 64.86 63.30 1xma h ILE 7 Cb 0.80 1.29 -0.14 0.00 0.47 0.00 0.00 36.82 39.24 1xma h ILE 7 CO 0.03 0.12 0.57 0.03 -3.07 0.00 0.00 178.15 175.83 1xma h ARG 8 N 0.00 0.40 -0.07 2.19 -0.00 -1.69 0.39 114.38 115.60 1xma h ARG 8 Ca -0.00 -0.02 0.02 0.00 -0.50 0.00 0.00 59.98 59.47 1xma h ARG 8 Cb 0.28 -0.09 -0.00 0.00 0.00 0.00 0.00 29.97 30.16 1xma h ARG 8 CO 0.02 0.27 0.13 0.78 0.00 0.00 0.00 179.97 181.16 1xma h GLY 9 N 0.41 0.00 0.00 0.04 0.00 -1.67 -3.27 103.07 98.58 1xma h GLY 9 Ca 0.70 0.00 0.00 0.00 0.00 0.00 0.00 47.33 48.03 1xma h GLY 9 CO -0.56 0.00 0.00 -1.72 0.00 0.00 0.00 176.54 174.26 1xma n TYR 10 N -3.46 0.00 -0.20 5.60 4.01 0.05 -4.81 117.16 118.36 1xma n TYR 10 Ca -0.01 -0.12 -0.05 0.00 -0.16 0.00 0.00 57.90 57.55 1xma n TYR 10 Cb 0.21 -0.01 0.01 0.00 -0.31 0.00 0.00 39.34 39.24 1xma n TYR 10 CO 0.00 0.00 0.00 0.28 -0.46 0.00 0.00 176.86 176.68 1xma h VAL 11 N 0.80 0.18 -0.55 -0.72 2.07 -1.41 -0.33 116.25 116.29 1xma h VAL 11 Ca 0.00 0.00 -0.06 0.00 0.82 0.00 0.00 66.70 67.46 1xma h VAL 11 Cb 0.43 0.18 -0.02 0.00 -1.52 0.00 0.00 31.29 30.35 1xma h VAL 11 CO 0.00 0.00 0.12 0.44 0.02 0.00 0.00 177.57 178.15 1xma h ASP 12 N -0.17 0.85 -0.37 0.57 3.45 -1.87 -2.22 116.42 116.66 1xma h ASP 12 Ca 0.23 -0.24 -0.06 0.00 0.43 0.00 0.00 57.03 57.38 1xma h ASP 12 Cb 0.55 -0.22 -0.02 0.00 -0.56 0.00 0.00 39.33 39.07 1xma h ASP 12 CO -0.67 0.87 0.02 0.74 -1.57 0.00 0.00 179.24 178.63 1xma h THR 13 N 0.79 1.23 -0.50 0.35 2.02 -1.79 -0.19 112.91 114.81 1xma h THR 13 Ca 0.17 -0.92 -0.02 0.00 0.77 0.00 0.00 66.41 66.41 1xma h THR 13 Cb 0.36 0.86 -0.02 0.00 -1.74 0.00 0.00 68.15 67.61 1xma h THR 13 CO 0.00 0.33 0.23 0.40 0.37 0.00 0.00 175.52 176.85 1xma h ILE 14 N 0.69 1.20 -0.29 3.11 2.04 -0.76 -0.30 117.51 123.19 1xma h ILE 14 Ca 0.14 -0.59 -0.06 0.00 1.00 0.00 0.00 64.86 65.36 1xma h ILE 14 Cb 0.40 0.65 -0.01 0.00 -0.74 0.00 0.00 36.82 37.12 1xma h ILE 14 CO 0.01 0.23 -0.04 0.40 0.00 0.00 0.00 178.15 178.75 1xma h ILE 15 N 0.67 1.27 -0.90 -0.67 2.04 -1.00 -2.83 117.51 116.08 1xma h ILE 15 Ca 0.17 -1.03 -0.00 0.00 1.00 0.00 0.00 64.86 65.00 1xma h ILE 15 Cb 0.14 1.35 -0.04 0.00 -0.74 0.00 0.00 36.82 37.53 1xma h ILE 15 CO -0.02 0.33 0.55 -0.07 0.00 0.00 0.00 178.15 178.94 1xma h LEU 16 N 0.32 1.07 -0.25 1.44 3.38 -0.96 -0.47 115.31 119.84 1xma h LEU 16 Ca 0.08 -0.06 0.04 0.00 0.09 0.00 0.00 57.88 58.03 1xma h LEU 16 Cb 0.50 -0.27 -0.04 0.00 0.09 0.00 0.00 40.66 40.94 1xma h LEU 16 CO 0.02 0.82 0.01 -1.28 0.09 0.00 0.00 178.44 178.10 1xma h SER 17 N 1.24 -0.08 -0.85 -0.43 0.87 -0.94 0.11 113.55 113.48 1xma h SER 17 Ca 0.32 0.05 -0.02 0.00 -1.23 0.00 0.00 61.79 60.92 1xma h SER 17 Cb -0.07 0.09 -0.04 0.00 -0.44 0.00 0.00 62.40 61.94 1xma h SER 17 CO -0.06 -0.01 0.46 -0.07 -0.53 0.00 0.00 176.83 176.62 1xma h LEU 18 N 0.09 1.06 -1.44 2.23 3.38 -1.26 -2.99 115.31 116.38 1xma h LEU 18 Ca 0.12 -0.10 -0.06 0.00 0.09 0.00 0.00 57.88 57.93 1xma h LEU 18 Cb 0.14 -0.27 -0.01 0.00 0.09 0.00 0.00 40.66 40.61 1xma h LEU 18 CO -0.19 0.86 -0.23 -0.07 0.09 0.00 0.00 178.44 178.90 1xma h LEU 19 N 1.18 0.06 -1.14 1.67 3.38 -0.56 -2.18 115.31 117.73 1xma h LEU 19 Ca 0.30 -0.01 -0.04 0.00 0.09 0.00 0.00 57.88 58.21 1xma h LEU 19 Cb 0.04 -0.02 -0.02 0.00 0.09 0.00 0.00 40.66 40.75 1xma h LEU 19 CO -0.05 0.30 0.15 0.40 0.09 0.00 0.00 178.44 179.34 1xma h ILE 20 N 0.06 1.21 0.00 1.22 2.04 -0.64 -2.57 117.51 118.83 1xma h ILE 20 Ca 0.01 -0.71 0.00 0.00 1.00 0.00 0.00 64.86 65.16 1xma h ILE 20 Cb 0.45 0.65 0.00 0.00 -0.74 0.00 0.00 36.82 37.18 1xma h ILE 20 CO 0.03 0.27 0.00 -0.33 0.00 0.00 0.00 178.15 178.12 1xma h GLU 21 N 0.74 0.00 0.00 2.37 5.08 -1.34 -3.47 114.58 117.96 1xma h GLU 21 Ca 0.17 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.53 1xma h GLU 21 Cb 0.23 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.48 1xma h GLU 21 CO -0.01 0.00 0.00 0.41 -1.00 0.00 0.00 179.01 178.41 1xma n GLY 22 N 0.44 3.22 3.52 -3.84 0.00 -0.97 -5.12 105.19 102.44 1xma n GLY 22 Ca 0.03 -0.79 -0.40 0.00 0.00 0.00 0.00 46.02 44.86 1xma n GLY 22 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1xma n ASP 23 N 0.00 -0.26 -2.25 1.61 9.92 -1.25 -4.05 116.55 120.28 1xma n ASP 23 Ca 0.00 0.85 -0.08 0.00 -0.53 0.00 0.00 54.79 55.03 1xma n ASP 23 Cb 0.00 -1.23 -0.00 0.00 -0.64 0.00 0.00 41.12 39.25 1xma n ASP 23 CO 0.00 0.00 0.00 -0.24 0.13 0.00 0.00 177.20 177.09 1xma n SER 24 N 0.49 -1.18 -3.99 -2.24 2.88 -1.09 -4.98 113.62 103.50 1xma n SER 24 Ca 0.11 -2.15 -0.10 0.00 -1.33 0.00 0.00 58.87 55.40 1xma n SER 24 Cb 0.44 2.07 -0.07 0.00 -0.75 0.00 0.00 64.21 65.90 1xma n SER 24 CO 0.00 0.00 0.00 -0.72 -1.23 0.00 0.00 175.04 173.09 1xma s TYR 25 N -4.07 0.65 0.09 0.66 -0.85 -1.26 -0.61 117.35 111.96 1xma s TYR 25 Ca 0.15 -0.96 -0.35 0.00 -0.52 0.00 0.00 57.07 55.39 1xma s TYR 25 Cb -0.02 -0.05 -0.16 0.00 0.38 0.00 0.00 41.96 42.11 1xma s TYR 25 CO 0.11 -0.90 1.55 0.78 -1.52 0.00 0.00 175.55 175.56 1xma h GLY 26 N 2.35 -1.21 0.32 5.49 0.00 -2.00 0.79 103.07 108.81 1xma h GLY 26 Ca -0.29 0.62 0.12 0.00 0.00 0.00 0.00 47.33 47.79 1xma h GLY 26 CO 0.41 -0.31 0.39 -1.82 0.00 0.00 0.00 176.54 175.20 1xma h TYR 27 N -0.85 0.69 -0.43 5.60 3.20 -1.99 -1.02 116.97 122.17 1xma h TYR 27 Ca -0.03 0.03 -0.14 0.00 3.14 0.00 0.00 58.73 61.74 1xma h TYR 27 Cb 0.80 -0.19 -0.01 0.00 1.54 0.00 0.00 36.73 38.87 1xma h TYR 27 CO -0.37 0.19 -0.27 1.49 -1.64 0.00 0.00 178.16 177.57 1xma h GLU 28 N 0.60 0.94 -0.23 1.82 4.81 -1.83 -1.99 114.58 118.69 1xma h GLU 28 Ca 0.41 -0.44 -0.00 0.00 -0.13 0.00 0.00 59.36 59.20 1xma h GLU 28 Cb 0.52 -0.01 -0.01 0.00 0.63 0.00 0.00 28.75 29.88 1xma h GLU 28 CO -0.33 1.10 0.14 0.82 -0.73 0.00 0.00 179.01 180.01 1xma h ILE 29 N 0.77 1.09 -0.42 2.32 2.04 -0.39 -1.27 117.51 121.64 1xma h ILE 29 Ca 0.09 -0.22 0.04 0.00 1.00 0.00 0.00 64.86 65.77 1xma h ILE 29 Cb 0.85 0.83 -0.04 0.00 -0.74 0.00 0.00 36.82 37.71 1xma h ILE 29 CO 0.07 0.09 0.18 -1.28 0.00 0.00 0.00 178.15 177.21 1xma h SER 30 N 0.28 0.22 -0.61 1.72 0.87 -1.17 -1.99 113.55 112.88 1xma h SER 30 Ca 0.08 0.04 -0.01 0.00 -1.23 0.00 0.00 61.79 60.67 1xma h SER 30 Cb 0.02 0.00 -0.03 0.00 -0.44 0.00 0.00 62.40 61.96 1xma h SER 30 CO -0.02 0.17 0.34 0.50 -0.53 0.00 0.00 176.83 177.30 1xma h LYS 31 N 0.36 0.84 -0.45 2.24 3.64 -1.23 -2.37 116.57 119.59 1xma h LYS 31 Ca 0.19 -0.09 -0.06 0.00 -1.27 0.00 0.00 60.65 59.42 1xma h LYS 31 Cb 0.14 -0.17 -0.02 0.00 -0.41 0.00 0.00 32.23 31.78 1xma h LYS 31 CO -0.17 0.62 0.01 -0.91 -2.27 0.00 0.00 179.45 176.74 1xma h ASN 32 N 0.82 0.70 0.54 4.20 2.35 -0.85 -0.50 115.58 122.83 1xma h ASN 32 Ca 0.22 -0.15 -0.03 0.00 -0.55 0.00 0.00 56.30 55.78 1xma h ASN 32 Cb 0.02 -0.18 0.01 0.00 0.05 0.00 0.00 38.32 38.21 1xma h ASN 32 CO -0.04 0.76 -0.26 0.40 -1.65 0.00 0.00 177.43 176.64 1xma h ILE 33 N 0.69 0.47 -0.42 2.81 2.04 -1.20 0.12 117.51 122.02 1xma h ILE 33 Ca 0.14 -0.04 0.05 0.00 1.00 0.00 0.00 64.86 66.02 1xma h ILE 33 Cb 0.40 0.49 -0.08 0.00 -0.74 0.00 0.00 36.82 36.89 1xma h ILE 33 CO 0.01 0.01 -0.55 0.03 0.00 0.00 0.00 178.15 177.65 1xma h ARG 34 N -0.74 -0.37 0.22 2.37 3.08 -1.19 -1.03 114.38 116.72 1xma h ARG 34 Ca -0.07 0.03 -0.01 0.00 0.07 0.00 0.00 59.98 60.00 1xma h ARG 34 Cb 0.56 0.08 -0.00 0.00 0.08 0.00 0.00 29.97 30.69 1xma h ARG 34 CO 0.12 -0.25 -0.14 0.82 -1.07 0.00 0.00 179.97 179.46 1xma h ILE 35 N -0.39 0.71 -0.63 2.04 2.04 -1.10 0.15 117.51 120.33 1xma h ILE 35 Ca 0.08 0.00 -0.02 0.00 1.00 0.00 0.00 64.86 65.92 1xma h ILE 35 Cb 0.59 0.71 -0.03 0.00 -0.74 0.00 0.00 36.82 37.35 1xma h ILE 35 CO -0.61 0.00 0.29 0.50 0.00 0.00 0.00 178.15 178.33 1xma h LYS 36 N -0.35 0.89 -0.01 2.37 3.64 -0.56 -0.47 116.57 122.09 1xma h LYS 36 Ca -0.02 -0.12 0.00 0.00 -1.27 0.00 0.00 60.65 59.24 1xma h LYS 36 Cb 0.29 -0.17 0.00 0.00 -0.41 0.00 0.00 32.23 31.94 1xma h LYS 36 CO 0.02 0.70 -0.09 0.25 -2.27 0.00 0.00 179.45 178.06 1xma n THR 37 N -4.34 0.00 -3.93 1.00 -2.24 -0.41 -4.95 114.28 99.41 1xma n THR 37 Ca 0.06 -0.15 -0.37 0.00 -2.27 0.00 0.00 64.05 61.31 1xma n THR 37 Cb 0.14 0.24 0.02 0.00 -2.10 0.00 0.00 70.33 68.62 1xma n THR 37 CO 0.00 0.00 0.00 -0.67 -0.57 0.00 0.00 175.07 173.83 1xma n ASP 38 N -0.42 -3.73 0.00 3.42 2.03 -0.18 -2.63 116.55 115.04 1xma n ASP 38 Ca 0.17 -1.16 0.00 0.00 0.52 0.00 0.00 54.79 54.32 1xma n ASP 38 Cb 0.31 -2.49 0.00 0.00 -0.72 0.00 0.00 41.12 38.22 1xma n ASP 38 CO 0.00 0.00 0.00 -0.62 -1.92 0.00 0.00 177.20 174.66 1xma n GLU 39 N -4.61 0.00 -0.34 -0.67 -0.58 0.40 -4.87 120.64 109.96 1xma n GLU 39 Ca -0.14 0.00 -0.03 0.00 -0.42 0.00 0.00 57.16 56.56 1xma n GLU 39 Cb 0.60 -1.72 0.09 0.00 -0.57 0.00 0.00 31.44 29.84 1xma n GLU 39 CO 0.00 0.00 0.00 -0.07 -0.48 0.00 0.00 177.13 176.58 1xma h LEU 40 N 0.00 1.10 -8.19 -4.62 3.38 -1.76 -3.38 115.31 101.85 1xma h LEU 40 Ca 0.00 -0.07 -0.67 0.00 0.09 0.00 0.00 57.88 57.23 1xma h LEU 40 Cb 0.00 -0.28 -0.34 0.00 0.09 0.00 0.00 40.66 40.13 1xma h LEU 40 CO 0.00 0.85 -0.86 -0.47 0.09 0.00 0.00 178.44 178.04 1xma s TYR 41 N -5.97 2.70 -0.28 1.13 5.04 -1.26 -5.10 117.35 113.61 1xma s TYR 41 Ca -0.13 -1.38 0.02 0.00 -2.44 0.00 0.00 57.07 53.14 1xma s TYR 41 Cb 0.17 -1.84 0.07 0.00 0.35 0.00 0.00 41.96 40.72 1xma s TYR 41 CO 0.82 -0.64 -0.03 0.14 -1.34 0.00 0.00 175.55 174.50 1xma s VAL 42 N 0.90 1.88 0.32 3.14 -7.23 -1.26 -3.57 120.40 114.57 1xma s VAL 42 Ca -0.05 -1.67 -0.29 0.00 -1.81 0.00 0.00 61.98 58.16 1xma s VAL 42 Cb -0.15 -2.17 -0.11 0.00 0.56 0.00 0.00 36.38 34.51 1xma s VAL 42 CO -0.04 -0.26 1.45 -0.51 -0.31 0.00 0.00 175.10 175.44 1xma s ILE 43 N 1.19 2.36 0.30 -0.62 2.07 -1.26 -4.99 121.20 120.25 1xma s ILE 43 Ca -0.01 0.34 -0.28 0.00 -1.41 0.00 0.00 60.65 59.29 1xma s ILE 43 Cb -0.19 -3.22 -0.09 0.00 0.13 0.00 0.00 42.46 39.09 1xma s ILE 43 CO -0.08 0.07 0.99 -0.54 -1.91 0.00 0.00 174.94 173.47 1xma s LYS 44 N -1.27 4.63 0.37 3.50 1.02 -1.26 -4.93 119.74 121.80 1xma s LYS 44 Ca 0.56 1.50 0.16 0.00 0.02 0.00 0.00 55.97 58.20 1xma s LYS 44 Cb -0.44 -3.00 1.04 0.00 -0.52 0.00 0.00 37.83 34.91 1xma s LYS 44 CO 0.53 0.29 1.75 1.49 -0.92 0.00 0.00 175.35 178.49 1xma h GLU 45 N 3.54 0.43 -0.06 1.68 4.81 -1.99 -0.98 114.58 122.01 1xma h GLU 45 Ca -0.46 -0.03 -0.12 0.00 -0.13 0.00 0.00 59.36 58.62 1xma h GLU 45 Cb 1.20 -0.10 0.01 0.00 0.63 0.00 0.00 28.75 30.49 1xma h GLU 45 CO 0.66 0.28 -0.43 1.79 -0.73 0.00 0.00 179.01 180.59 1xma h THR 46 N 0.44 1.42 -1.00 0.32 1.35 -2.00 -2.62 112.91 110.82 1xma h THR 46 Ca 0.62 -1.85 0.11 0.00 -0.55 0.00 0.00 66.41 64.74 1xma h THR 46 Cb 1.46 2.38 -0.08 0.00 -1.73 0.00 0.00 68.15 70.18 1xma h THR 46 CO -0.36 0.54 0.63 0.74 -0.25 0.00 0.00 175.52 176.82 1xma h THR 47 N -0.10 0.96 -0.16 6.82 2.02 -1.80 -1.46 112.91 119.19 1xma h THR 47 Ca -0.04 -0.35 -0.22 0.00 0.77 0.00 0.00 66.41 66.58 1xma h THR 47 Cb 1.10 -0.16 0.01 0.00 -1.74 0.00 0.00 68.15 67.35 1xma h THR 47 CO 0.09 0.19 -0.74 0.25 0.37 0.00 0.00 175.52 175.67 1xma h LEU 48 N 1.03 0.92 -0.41 2.58 5.85 -1.17 -2.24 115.31 121.87 1xma h LEU 48 Ca 0.48 -0.63 -0.15 0.00 0.84 0.00 0.00 57.88 58.43 1xma h LEU 48 Cb 0.42 -0.27 -0.02 0.00 0.37 0.00 0.00 40.66 41.16 1xma h LEU 48 CO -0.24 1.40 -0.69 1.88 -0.34 0.00 0.00 178.44 180.44 1xma h TYR 49 N 0.51 0.00 -0.57 1.25 0.05 -1.26 -1.94 116.97 115.01 1xma h TYR 49 Ca -0.05 0.00 -0.05 0.00 0.05 0.00 0.00 58.73 58.68 1xma h TYR 49 Cb 1.37 0.00 -0.02 0.00 1.01 0.00 0.00 36.73 39.09 1xma h TYR 49 CO 0.09 0.69 0.16 0.77 -1.05 0.00 0.00 178.16 178.82 1xma h SER 50 N 0.00 0.84 -0.28 3.88 0.02 -1.28 -2.44 113.55 114.29 1xma h SER 50 Ca -0.01 -0.22 -0.19 0.00 -0.84 0.00 0.00 61.79 60.53 1xma h SER 50 Cb 1.34 -0.22 0.00 0.00 0.14 0.00 0.00 62.40 63.66 1xma h SER 50 CO 0.09 0.84 -0.57 0.00 -1.14 0.00 0.00 176.83 176.06 1xma h ALA 51 N 1.03 0.45 -0.84 3.77 0.00 -1.26 -1.28 119.26 121.12 1xma h ALA 51 Ca 0.18 -0.52 0.11 0.00 0.00 0.00 0.00 54.91 54.68 1xma h ALA 51 Cb 0.32 -0.07 -0.08 0.00 0.00 0.00 0.00 17.79 17.96 1xma h ALA 51 CO -0.00 0.68 0.47 0.74 0.00 0.00 0.00 179.25 181.13 1xma h PHE 52 N 0.67 0.84 -0.18 0.00 0.04 -1.35 0.78 116.94 117.72 1xma h PHE 52 Ca 0.01 0.03 -0.20 0.00 2.80 0.00 0.00 57.97 60.61 1xma h PHE 52 Cb 1.18 -0.25 0.01 0.00 2.20 0.00 0.00 35.95 39.09 1xma h PHE 52 CO 0.07 0.30 -0.65 0.00 -0.60 0.00 0.00 178.31 177.43 1xma h ALA 53 N 1.49 0.33 -0.24 2.45 0.00 -1.21 -2.00 119.26 120.08 1xma h ALA 53 Ca 0.42 -0.55 -0.15 0.00 0.00 0.00 0.00 54.91 54.63 1xma h ALA 53 Cb 0.47 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.23 1xma h ALA 53 CO -0.29 0.62 -0.43 -0.09 0.00 0.00 0.00 179.25 179.06 1xma h ARG 54 N 0.50 0.72 -0.88 0.00 2.43 -1.09 -1.03 114.38 115.03 1xma h ARG 54 Ca -0.03 -0.45 -0.01 0.00 -0.81 0.00 0.00 59.98 58.68 1xma h ARG 54 Cb 1.28 0.05 -0.04 0.00 -0.42 0.00 0.00 29.97 30.84 1xma h ARG 54 CO 0.14 1.07 0.52 -0.07 -1.51 0.00 0.00 179.97 180.12 1xma h LEU 55 N 0.44 1.06 -0.11 3.80 3.38 -0.83 0.98 115.31 124.02 1xma h LEU 55 Ca 0.01 -0.07 -0.16 0.00 0.09 0.00 0.00 57.88 57.76 1xma h LEU 55 Cb 1.03 -0.27 0.01 0.00 0.09 0.00 0.00 40.66 41.52 1xma h LEU 55 CO 0.10 0.82 -0.54 -0.08 0.09 0.00 0.00 178.44 178.82 1xma h GLU 56 N 1.21 0.57 -0.61 1.13 4.81 -1.36 0.23 114.58 120.56 1xma h GLU 56 Ca 0.31 -0.46 0.12 0.00 -0.13 0.00 0.00 59.36 59.21 1xma h GLU 56 Cb -0.04 0.09 -0.10 0.00 0.63 0.00 0.00 28.75 29.34 1xma h GLU 56 CO -0.06 1.08 0.06 -0.22 -0.73 0.00 0.00 179.01 179.15 1xma h LYS 57 N 0.19 0.17 0.00 1.92 3.64 -1.03 -2.42 116.57 119.05 1xma h LYS 57 Ca -0.04 -0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.33 1xma h LYS 57 Cb 1.18 -0.04 0.00 0.00 -0.41 0.00 0.00 32.23 32.96 1xma h LYS 57 CO 0.11 0.11 0.00 0.09 -2.27 0.00 0.00 179.45 177.50 1xma n ASN 58 N -5.21 0.00 -0.78 4.20 3.02 0.32 -4.88 115.26 111.94 1xma n ASN 58 Ca 0.09 -0.52 -0.07 0.00 -0.03 0.00 0.00 54.58 54.05 1xma n ASN 58 Cb 0.35 -0.11 -0.00 0.00 -0.61 0.00 0.00 39.78 39.40 1xma n ASN 58 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1xma n GLY 59 N 0.68 0.09 0.01 7.41 0.00 -0.91 -4.95 105.19 107.52 1xma n GLY 59 Ca 0.16 -0.60 0.09 0.00 0.00 0.00 0.00 46.02 45.68 1xma n GLY 59 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60 1xma n TYR 60 N -4.00 0.00 -4.02 1.61 4.01 0.78 -4.16 117.16 111.37 1xma n TYR 60 Ca -0.08 0.00 -0.08 0.00 -0.16 0.00 0.00 57.90 57.58 1xma n TYR 60 Cb 0.56 -0.48 -0.10 0.00 -0.31 0.00 0.00 39.34 39.00 1xma n TYR 60 CO 0.00 0.00 0.00 0.96 -0.46 0.00 0.00 176.86 177.36 1xma s ILE 61 N -3.38 0.16 -0.05 -0.72 -4.36 -1.18 -1.54 121.20 110.13 1xma s ILE 61 Ca -0.08 -1.34 0.06 0.00 -0.26 0.00 0.00 60.65 59.03 1xma s ILE 61 Cb 0.13 -0.91 -0.02 0.00 1.25 0.00 0.00 42.46 42.91 1xma s ILE 61 CO 0.84 -0.74 -0.22 -0.54 0.24 0.00 0.00 174.94 174.53 1xma s LYS 62 N -2.73 2.47 0.23 0.37 -0.14 0.50 -4.36 119.74 116.09 1xma s LYS 62 Ca -0.04 -0.84 -0.16 0.00 -1.36 0.00 0.00 55.97 53.56 1xma s LYS 62 Cb -0.01 -2.22 -0.08 0.00 -1.68 0.00 0.00 37.83 33.84 1xma s LYS 62 CO -0.06 0.49 0.67 -1.54 -0.76 0.00 0.00 175.35 174.15 1xma s SER 63 N -0.41 6.89 0.24 2.83 1.04 -1.26 -0.82 113.70 122.22 1xma s SER 63 Ca 0.04 1.26 -0.01 0.00 0.48 0.00 0.00 55.95 57.72 1xma s SER 63 Cb -0.12 -2.36 -0.03 0.00 0.10 0.00 0.00 66.02 63.61 1xma s SER 63 CO 0.02 -0.02 0.23 -0.72 0.98 0.00 0.00 173.24 173.72 1xma s TYR 64 N -1.65 1.15 -0.04 5.02 -0.85 0.56 -4.97 117.35 116.57 1xma s TYR 64 Ca 0.45 -1.34 0.07 0.00 -0.52 0.00 0.00 57.07 55.73 1xma s TYR 64 Cb -0.14 -0.45 -0.01 0.00 0.38 0.00 0.00 41.96 41.73 1xma s TYR 64 CO 0.20 -0.76 -0.25 0.71 -1.52 0.00 0.00 175.55 173.93 1xma s TYR 65 N -3.94 2.36 0.32 -3.49 2.02 -1.26 0.05 117.35 113.41 1xma s TYR 65 Ca 0.37 -0.61 -0.05 0.00 -0.37 0.00 0.00 57.07 56.40 1xma s TYR 65 Cb 0.05 -1.54 0.07 0.00 -0.40 0.00 0.00 41.96 40.14 1xma s TYR 65 CO 0.15 -0.15 0.42 0.41 -1.57 0.00 0.00 175.55 174.81 1xma n GLY 66 N 2.77 -1.37 3.76 0.71 0.00 -0.24 -4.97 105.19 105.84 1xma n GLY 66 Ca -0.17 -1.66 -0.34 0.00 0.00 0.00 0.00 46.02 43.84 1xma n GLY 66 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1xma s GLU 67 N -3.92 2.89 -0.48 1.61 2.02 -1.26 -4.58 118.70 114.98 1xma s GLU 67 Ca 0.24 1.62 -0.28 0.00 0.02 0.00 0.00 54.97 56.56 1xma s GLU 67 Cb -0.01 -1.94 0.01 0.00 0.10 0.00 0.00 34.13 32.29 1xma s GLU 67 CO 0.17 -1.22 1.41 -2.00 0.02 0.00 0.00 175.26 173.63 1xma s GLU 68 N -3.66 3.46 -0.01 1.61 2.12 -1.26 -4.26 118.70 116.70 1xma s GLU 68 Ca 0.72 0.72 0.02 0.00 0.36 0.00 0.00 54.97 56.79 1xma s GLU 68 Cb -0.25 -4.06 0.03 0.00 0.26 0.00 0.00 34.13 30.10 1xma s GLU 68 CO 0.36 -1.73 0.99 2.41 -0.54 0.00 0.00 175.26 176.75 1xma n THR 69 N 6.99 1.03 -0.51 -1.70 -1.04 -1.26 -4.98 114.28 112.80 1xma n THR 69 Ca 0.15 -1.06 0.00 0.00 -2.04 0.00 0.00 64.05 61.10 1xma n THR 69 Cb 0.49 0.46 0.00 0.00 -1.82 0.00 0.00 70.33 69.45 1xma n THR 69 CO 0.00 0.00 0.00 2.29 -0.64 0.00 0.00 175.07 176.72 1xma n LYS 72 N -0.56 0.00 -5.18 -2.82 2.85 -1.26 -5.00 118.16 106.19 1xma n LYS 72 Ca 0.01 0.00 -0.30 0.00 -1.05 0.00 0.00 58.31 56.97 1xma n LYS 72 Cb 0.30 -0.38 -0.16 0.00 -0.65 0.00 0.00 35.03 34.13 1xma n LYS 72 CO 0.00 0.00 0.00 1.03 -0.05 0.00 0.00 177.40 178.38 1xma s ARG 73 N -3.57 2.36 0.34 -1.58 0.52 -1.26 -4.95 118.95 110.80 1xma s ARG 73 Ca 0.00 -0.85 -0.28 0.00 -0.52 0.00 0.00 55.73 54.08 1xma s ARG 73 Cb 0.00 -2.03 -0.10 0.00 0.52 0.00 0.00 34.95 33.35 1xma s ARG 73 CO 0.00 0.37 1.22 0.50 0.02 0.00 0.00 175.30 177.41 1xma s ARG 74 N -0.16 4.35 -0.37 3.54 3.52 -1.26 -4.83 118.95 123.74 1xma s ARG 74 Ca -0.03 2.02 -0.11 0.00 -0.13 0.00 0.00 55.73 57.48 1xma s ARG 74 Cb -0.13 -3.00 0.02 0.00 -1.56 0.00 0.00 34.95 30.28 1xma s ARG 74 CO 0.03 -0.12 0.21 0.99 -0.81 0.00 0.00 175.30 175.60 1xma s THR 75 N -1.21 4.65 0.25 4.11 2.01 -1.26 -1.08 115.64 123.11 1xma s THR 75 Ca 0.50 -0.79 -0.04 0.00 0.31 0.00 0.00 61.69 61.67 1xma s THR 75 Cb -0.36 -3.58 -0.05 0.00 0.01 0.00 0.00 72.50 68.53 1xma s THR 75 CO 0.46 -0.21 0.49 -0.31 -0.69 0.00 0.00 174.62 174.36 1xma s TYR 76 N 1.57 3.48 -0.01 4.92 1.51 0.11 -4.39 117.35 124.54 1xma s TYR 76 Ca 0.03 0.54 0.07 0.00 -1.01 0.00 0.00 57.07 56.70 1xma s TYR 76 Cb -0.19 -2.02 -0.02 0.00 -0.11 0.00 0.00 41.96 39.62 1xma s TYR 76 CO 0.07 0.26 -0.22 0.71 -1.11 0.00 0.00 175.55 175.26 1xma s TYR 77 N -1.98 1.94 -0.08 2.71 1.51 0.22 -0.32 117.35 121.35 1xma s TYR 77 Ca 0.42 -0.37 0.03 0.00 -1.01 0.00 0.00 57.07 56.14 1xma s TYR 77 Cb -0.11 -1.24 0.01 0.00 -0.11 0.00 0.00 41.96 40.51 1xma s TYR 77 CO 0.29 -0.01 -0.17 0.50 -1.11 0.00 0.00 175.55 175.05 1xma s ARG 78 N -0.60 2.21 0.43 -0.62 3.52 0.00 -2.65 118.95 121.24 1xma s ARG 78 Ca 0.08 -0.59 -0.26 0.00 -0.13 0.00 0.00 55.73 54.83 1xma s ARG 78 Cb -0.08 -1.74 -0.08 0.00 -1.56 0.00 0.00 34.95 31.48 1xma s ARG 78 CO -0.00 0.09 1.38 -1.50 -0.81 0.00 0.00 175.30 174.46 1xma s ILE 79 N 0.52 2.27 0.42 4.11 2.07 -1.26 -0.37 121.20 128.96 1xma s ILE 79 Ca -0.16 0.24 0.04 0.00 -1.41 0.00 0.00 60.65 59.37 1xma s ILE 79 Cb -0.16 -3.14 0.00 0.00 0.13 0.00 0.00 42.46 39.29 1xma s ILE 79 CO 0.06 0.04 0.60 0.42 -1.91 0.00 0.00 174.94 174.14 1xma s THR 80 N -1.22 3.54 0.32 4.00 -4.23 -0.59 -4.83 115.64 112.63 1xma s THR 80 Ca 0.59 -0.81 0.03 0.00 -1.18 0.00 0.00 61.69 60.32 1xma s THR 80 Cb -0.42 -3.26 0.29 0.00 1.34 0.00 0.00 72.50 70.46 1xma s THR 80 CO 0.54 -0.13 1.90 -0.65 -0.54 0.00 0.00 174.62 175.73 1xma h PRO 81 N 0.55 0.90 -0.52 3.99 0.11 -1.90 -1.58 132.00 133.56 1xma h PRO 81 Ca -0.44 -0.05 -0.05 0.00 0.11 0.00 0.00 66.00 65.56 1xma h PRO 81 Cb 1.27 -0.20 -0.02 0.00 0.11 0.00 0.00 31.00 32.15 1xma h PRO 81 CO 0.52 0.60 0.11 0.93 -0.21 0.00 0.00 178.00 179.94 1xma h GLU 82 N 0.93 0.80 -0.72 1.05 4.39 -1.91 -1.95 114.58 117.17 1xma h GLU 82 Ca 0.40 -0.17 0.01 0.00 0.34 0.00 0.00 59.36 59.95 1xma h GLU 82 Cb 0.33 -0.12 -0.04 0.00 -0.10 0.00 0.00 28.75 28.83 1xma h GLU 82 CO -0.17 0.74 0.48 0.78 -1.16 0.00 0.00 179.01 179.68 1xma h GLY 83 N 0.96 1.02 0.98 -3.84 0.00 -1.45 -0.51 103.07 100.22 1xma h GLY 83 Ca 0.17 -0.37 -0.02 0.00 0.00 0.00 0.00 47.33 47.10 1xma h GLY 83 CO 0.00 0.36 0.25 -2.22 0.00 0.00 0.00 176.54 174.93 1xma h ILE 84 N 0.97 1.21 -0.22 2.60 2.04 -1.17 0.09 117.51 123.02 1xma h ILE 84 Ca 0.27 -0.60 0.04 0.00 1.00 0.00 0.00 64.86 65.56 1xma h ILE 84 Cb -0.09 0.59 -0.03 0.00 -0.74 0.00 0.00 36.82 36.54 1xma h ILE 84 CO -0.07 0.24 0.01 0.11 0.00 0.00 0.00 178.15 178.44 1xma h LYS 85 N 0.74 0.08 -0.46 2.37 1.57 -1.04 -1.81 116.57 118.02 1xma h LYS 85 Ca 0.19 -0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.95 1xma h LYS 85 Cb 0.14 -0.02 -0.02 0.00 0.08 0.00 0.00 32.23 32.41 1xma h LYS 85 CO -0.02 0.05 0.23 -0.92 -0.57 0.00 0.00 179.45 178.22 1xma h TYR 86 N 0.08 0.65 -0.52 -1.35 5.03 -1.01 -2.15 116.97 117.70 1xma h TYR 86 Ca 0.10 -0.03 0.10 0.00 2.58 0.00 0.00 58.73 61.49 1xma h TYR 86 Cb 0.12 -0.20 -0.09 0.00 1.55 0.00 0.00 36.73 38.11 1xma h TYR 86 CO -0.18 0.51 -0.04 -0.92 -1.32 0.00 0.00 178.16 176.22 1xma h TYR 87 N 0.60 -0.11 0.00 -3.82 3.20 -0.80 -1.15 116.97 114.88 1xma h TYR 87 Ca 0.16 0.04 -0.07 0.00 3.14 0.00 0.00 58.73 62.00 1xma h TYR 87 Cb 0.10 0.13 -0.01 0.00 1.54 0.00 0.00 36.73 38.49 1xma h TYR 87 CO -0.01 -0.16 -0.35 0.87 -1.64 0.00 0.00 178.16 176.87 1xma h LYS 88 N 0.08 0.00 -0.06 1.82 1.57 -1.10 -1.11 116.57 117.78 1xma h LYS 88 Ca 0.26 0.00 -0.19 0.00 -1.87 0.00 0.00 60.65 58.85 1xma h LYS 88 Cb 0.41 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.71 1xma h LYS 88 CO -0.47 0.35 -0.78 0.37 -0.57 0.00 0.00 179.45 178.35 1xma h GLN 89 N 0.00 0.40 0.00 3.15 5.75 -1.10 -3.01 115.11 120.30 1xma h GLN 89 Ca -0.00 -0.36 -0.11 0.00 -0.15 0.00 0.00 58.65 58.03 1xma h GLN 89 Cb 0.99 0.08 -0.02 0.00 1.07 0.00 0.00 27.48 29.61 1xma h GLN 89 CO 0.05 1.00 -0.52 0.87 -2.65 0.00 0.00 178.83 177.58 1xma h LYS 90 N 0.26 0.00 -0.27 1.69 1.79 -0.79 -1.90 116.57 117.36 1xma h LYS 90 Ca -0.04 0.00 -0.01 0.00 -2.18 0.00 0.00 60.65 58.41 1xma h LYS 90 Cb 1.37 0.00 -0.01 0.00 -1.58 0.00 0.00 32.23 32.01 1xma h LYS 90 CO 0.13 0.52 0.11 0.00 -1.08 0.00 0.00 179.45 179.14 1xma h GLU 92 N 0.28 0.25 -0.71 0.00 5.08 -1.44 -2.26 114.58 115.77 1xma h GLU 92 Ca 0.09 -0.02 0.09 0.00 -1.00 0.00 0.00 59.36 58.53 1xma h GLU 92 Cb 0.17 -0.06 -0.07 0.00 0.50 0.00 0.00 28.75 29.29 1xma h GLU 92 CO -0.01 0.17 0.36 1.49 -1.00 0.00 0.00 179.01 180.02 1xma h GLU 93 N 0.26 0.59 -0.40 2.33 4.81 -1.28 -2.24 114.58 118.65 1xma h GLU 93 Ca 0.12 -0.04 -0.02 0.00 -0.13 0.00 0.00 59.36 59.30 1xma h GLU 93 Cb 0.07 -0.13 -0.02 0.00 0.63 0.00 0.00 28.75 29.29 1xma h GLU 93 CO -0.10 0.39 0.19 2.35 -0.73 0.00 0.00 179.01 181.10 1xma h TRP 94 N 0.61 0.59 -0.52 0.92 2.91 -0.96 0.92 115.95 120.41 1xma h TRP 94 Ca 0.35 -0.03 0.03 0.00 1.13 0.00 0.00 58.89 60.37 1xma h TRP 94 Cb 0.37 -0.18 -0.04 0.00 -0.51 0.00 0.00 29.16 28.80 1xma h TRP 94 CO -0.11 0.50 0.29 0.93 -1.03 0.00 0.00 178.44 179.02 1xma h GLU 95 N 0.51 0.56 -0.72 2.65 4.39 -1.21 0.76 114.58 121.52 1xma h GLU 95 Ca 0.14 -0.03 -0.01 0.00 0.34 0.00 0.00 59.36 59.79 1xma h GLU 95 Cb 0.14 -0.13 -0.03 0.00 -0.10 0.00 0.00 28.75 28.62 1xma h GLU 95 CO -0.02 0.37 0.40 -0.07 -1.16 0.00 0.00 179.01 178.53 1xma h LEU 96 N 0.58 0.89 -0.23 1.33 3.38 -1.23 -1.98 115.31 118.04 1xma h LEU 96 Ca 0.22 -0.09 0.01 0.00 0.09 0.00 0.00 57.88 58.11 1xma h LEU 96 Cb 0.07 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 40.58 1xma h LEU 96 CO -0.12 0.72 0.13 0.74 0.09 0.00 0.00 178.44 180.00 1xma h THR 97 N 0.98 1.02 -0.47 0.22 2.02 -0.25 -1.80 112.91 114.62 1xma h THR 97 Ca 0.25 -0.09 0.03 0.00 0.77 0.00 0.00 66.41 67.37 1xma h THR 97 Cb 0.02 0.72 -0.03 0.00 -1.74 0.00 0.00 68.15 67.12 1xma h THR 97 CO -0.04 0.05 0.26 0.11 0.37 0.00 0.00 175.52 176.27 1xma h LYS 98 N 0.27 0.51 -0.20 6.66 1.57 -0.79 -1.51 116.57 123.08 1xma h LYS 98 Ca 0.09 -0.03 0.06 0.00 -1.87 0.00 0.00 60.65 58.90 1xma h LYS 98 Cb 0.00 -0.12 -0.07 0.00 0.08 0.00 0.00 32.23 32.13 1xma h LYS 98 CO -0.05 0.34 -0.29 -0.22 -0.57 0.00 0.00 179.45 178.66 1xma h LYS 99 N 0.53 -0.31 0.21 3.15 3.64 -1.07 0.11 116.57 122.84 1xma h LYS 99 Ca 0.20 0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.60 1xma h LYS 99 Cb 0.05 0.07 -0.02 0.00 -0.41 0.00 0.00 32.23 31.93 1xma h LYS 99 CO -0.11 -0.21 -0.21 0.28 -2.27 0.00 0.00 179.45 176.93 1xma h VAL 100 N -0.32 0.53 -0.28 2.00 2.07 -0.98 -2.49 116.25 116.78 1xma h VAL 100 Ca 0.12 0.00 -0.15 0.00 0.82 0.00 0.00 66.70 67.49 1xma h VAL 100 Cb 0.51 0.53 -0.01 0.00 -1.52 0.00 0.00 31.29 30.81 1xma h VAL 100 CO -0.38 0.00 -0.43 0.40 0.02 0.00 0.00 177.57 177.18 1xma h ILE 101 N -0.46 1.29 0.00 4.57 2.04 -1.17 -2.42 117.51 121.37 1xma h ILE 101 Ca -0.00 -1.61 -0.00 0.00 1.00 0.00 0.00 64.86 64.25 1xma h ILE 101 Cb 0.43 1.53 -0.00 0.00 -0.74 0.00 0.00 36.82 38.04 1xma h ILE 101 CO -0.05 0.52 -0.01 0.78 0.00 0.00 0.00 178.15 179.39 1xma h ASN 102 N 0.57 0.00 0.16 1.72 2.35 -0.76 0.84 115.58 120.46 1xma h ASN 102 Ca 0.04 0.00 -0.02 0.00 -0.55 0.00 0.00 56.30 55.77 1xma h ASN 102 Cb 0.97 0.00 -0.00 0.00 0.05 0.00 0.00 38.32 39.34 1xma h ASN 102 CO 0.09 0.01 -0.11 0.50 -1.65 0.00 0.00 177.43 176.26 1xma h LYS 103 N 0.00 0.00 0.00 0.81 1.63 -0.95 -3.36 116.57 114.70 1xma h LYS 103 Ca -0.00 0.00 -0.10 0.00 -0.85 0.00 0.00 60.65 59.70 1xma h LYS 103 Cb 0.02 0.00 -0.02 0.00 -0.60 0.00 0.00 32.23 31.63 1xma h LYS 103 CO 0.00 0.11 -1.34 1.19 -3.45 0.00 0.00 179.45 175.96 1xma n PHE 104 N -4.15 0.00 -2.91 1.91 3.72 -0.62 -4.94 117.46 110.47 1xma n PHE 104 Ca -0.03 0.00 -0.43 0.00 -0.05 0.00 0.00 57.45 56.94 1xma n PHE 104 Cb 0.19 -0.22 -0.04 0.00 -0.94 0.00 0.00 39.48 38.47 1xma n PHE 104 CO 0.00 0.00 0.00 0.08 -0.05 0.00 0.00 176.76 176.79 1xma s VAL 105 N -2.11 4.44 0.00 -4.37 1.01 0.19 -5.15 120.40 114.41 1xma s VAL 105 Ca -0.08 -0.55 0.00 0.00 0.00 0.00 0.00 61.98 61.35 1xma s VAL 105 Cb 0.03 -4.65 0.00 0.00 0.00 0.00 0.00 36.38 31.76 1xma s VAL 105 CO 0.12 -1.39 0.23 0.29 0.00 0.00 0.00 175.10 174.35