#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xma s ILE 2 N 0.00 1.15 -0.29 1.34 -4.36 -1.26 -5.09 121.20 112.69 1xma s ILE 2 Ca 0.00 -2.00 -0.29 0.00 -0.26 0.00 0.00 60.65 58.10 1xma s ILE 2 Cb 0.00 -2.52 -0.01 0.00 1.25 0.00 0.00 42.46 41.18 1xma s ILE 2 CO 0.00 0.00 1.55 -0.55 0.24 0.00 0.00 174.94 176.18 1xma s SER 3 N -3.67 6.34 0.34 4.36 0.15 -1.26 -4.91 113.70 115.06 1xma s SER 3 Ca 0.24 1.35 0.04 0.00 0.70 0.00 0.00 55.95 58.27 1xma s SER 3 Cb 0.05 -2.53 0.66 0.00 -1.71 0.00 0.00 66.02 62.49 1xma s SER 3 CO 0.12 -1.33 1.97 0.77 1.20 0.00 0.00 173.24 175.96 1xma h SER 4 N 10.81 0.74 -0.29 5.45 4.64 -1.99 -2.14 113.55 130.77 1xma h SER 4 Ca -0.31 -0.00 -0.06 0.00 -0.47 0.00 0.00 61.79 60.95 1xma h SER 4 Cb 1.14 -0.16 -0.01 0.00 -0.31 0.00 0.00 62.40 63.05 1xma h SER 4 CO 1.03 0.50 -0.03 0.44 -0.87 0.00 0.00 176.83 177.89 1xma h ASP 5 N 0.85 0.53 0.14 4.97 3.32 -2.00 -1.90 116.42 122.34 1xma h ASP 5 Ca 0.30 -0.34 -0.01 0.00 0.02 0.00 0.00 57.03 57.01 1xma h ASP 5 Cb 0.13 -0.14 0.00 0.00 0.22 0.00 0.00 39.33 39.54 1xma h ASP 5 CO -0.09 0.74 -0.07 0.58 -1.72 0.00 0.00 179.24 178.68 1xma h VAL 6 N 0.31 1.00 -0.89 -1.35 2.07 -1.96 -3.16 116.25 112.27 1xma h VAL 6 Ca 0.08 -0.67 0.15 0.00 0.82 0.00 0.00 66.70 67.08 1xma h VAL 6 Cb 0.49 1.41 -0.07 0.00 -1.52 0.00 0.00 31.29 31.60 1xma h VAL 6 CO 0.02 0.16 0.57 0.40 0.02 0.00 0.00 177.57 178.74 1xma h ILE 7 N -0.51 0.81 -0.81 4.57 1.08 -1.42 -0.44 117.51 120.79 1xma h ILE 7 Ca -0.02 -0.22 0.04 0.00 -0.39 0.00 0.00 64.86 64.27 1xma h ILE 7 Cb 0.40 0.11 -0.05 0.00 -3.07 0.00 0.00 36.82 34.21 1xma h ILE 7 CO 0.03 0.12 0.52 0.03 -0.69 0.00 0.00 178.15 178.15 1xma h ARG 8 N 0.64 0.97 0.00 2.37 -0.00 -1.35 -0.74 114.38 116.27 1xma h ARG 8 Ca 0.45 -0.06 0.00 0.00 -0.50 0.00 0.00 59.98 59.87 1xma h ARG 8 Cb 0.79 -0.22 0.00 0.00 0.00 0.00 0.00 29.97 30.55 1xma h ARG 8 CO -0.20 0.64 0.00 0.78 0.00 0.00 0.00 179.97 181.19 1xma h GLY 9 N 1.00 0.00 -0.11 0.04 0.00 -1.05 -3.32 103.07 99.63 1xma h GLY 9 Ca 0.33 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.66 1xma h GLY 9 CO -0.12 0.00 0.00 -1.72 0.00 0.00 0.00 176.54 174.70 1xma n TYR 10 N -3.05 0.00 -0.07 5.60 4.01 -0.36 -4.76 117.16 118.54 1xma n TYR 10 Ca -0.03 -0.01 -0.11 0.00 -0.16 0.00 0.00 57.90 57.60 1xma n TYR 10 Cb 0.10 -0.00 -0.06 0.00 -0.31 0.00 0.00 39.34 39.07 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 0.26 0.13 -0.71 -0.72 2.07 -1.45 0.19 116.25 116.03 1xma h VAL 11 Ca 0.00 0.00 0.02 0.00 0.82 0.00 0.00 66.70 67.54 1xma h VAL 11 Cb 0.06 0.13 -0.04 0.00 -1.52 0.00 0.00 31.29 29.92 1xma h VAL 11 CO 0.00 0.00 0.46 0.44 0.02 0.00 0.00 177.57 178.49 1xma h ASP 12 N -0.41 0.78 -0.69 0.57 5.19 -1.86 -0.97 116.42 119.03 1xma h ASP 12 Ca 0.10 -0.01 -0.05 0.00 -0.62 0.00 0.00 57.03 56.45 1xma h ASP 12 Cb 0.60 -0.18 -0.03 0.00 0.18 0.00 0.00 39.33 39.90 1xma h ASP 12 CO -0.49 0.55 0.22 0.74 -3.12 0.00 0.00 179.24 177.15 1xma h THR 13 N 0.92 1.25 -0.72 0.35 2.02 -1.69 0.61 112.91 115.65 1xma h THR 13 Ca 0.27 -0.86 -0.02 0.00 0.77 0.00 0.00 66.41 66.57 1xma h THR 13 Cb -0.06 0.51 -0.03 0.00 -1.74 0.00 0.00 68.15 66.83 1xma h THR 13 CO -0.08 0.34 0.38 0.40 0.37 0.00 0.00 175.52 176.92 1xma h ILE 14 N 1.00 1.23 -0.45 3.11 2.04 -0.14 0.32 117.51 124.62 1xma h ILE 14 Ca 0.22 -0.59 -0.10 0.00 1.00 0.00 0.00 64.86 65.39 1xma h ILE 14 Cb 0.29 0.30 -0.01 0.00 -0.74 0.00 0.00 36.82 36.65 1xma h ILE 14 CO -0.01 0.26 -0.12 0.40 0.00 0.00 0.00 178.15 178.68 1xma h ILE 15 N 1.00 1.27 -0.85 -0.67 2.04 -0.93 -2.63 117.51 116.74 1xma h ILE 15 Ca 0.25 -1.24 -0.02 0.00 1.00 0.00 0.00 64.86 64.85 1xma h ILE 15 Cb 0.07 1.15 -0.04 0.00 -0.74 0.00 0.00 36.82 37.25 1xma h ILE 15 CO -0.04 0.42 0.44 -0.07 0.00 0.00 0.00 178.15 178.91 1xma h LEU 16 N 0.70 1.09 -0.60 1.44 3.38 -0.78 -2.27 115.31 118.26 1xma h LEU 16 Ca 0.11 -0.12 0.03 0.00 0.09 0.00 0.00 57.88 58.00 1xma h LEU 16 Cb 0.66 -0.28 -0.04 0.00 0.09 0.00 0.00 40.66 41.09 1xma h LEU 16 CO 0.05 0.90 0.36 -1.28 0.09 0.00 0.00 178.44 178.55 1xma h SER 17 N 1.20 0.57 -0.20 -0.43 0.87 -0.80 -0.16 113.55 114.60 1xma h SER 17 Ca 0.30 0.01 -0.08 0.00 -1.23 0.00 0.00 61.79 60.78 1xma h SER 17 Cb 0.07 -0.11 -0.02 0.00 -0.44 0.00 0.00 62.40 61.91 1xma h SER 17 CO -0.04 0.39 -0.14 -0.07 -0.53 0.00 0.00 176.83 176.43 1xma h LEU 18 N 0.70 0.59 -1.00 2.23 3.38 -1.29 -2.96 115.31 116.96 1xma h LEU 18 Ca 0.25 -0.17 -0.07 0.00 0.09 0.00 0.00 57.88 57.98 1xma h LEU 18 Cb 0.06 -0.16 -0.01 0.00 0.09 0.00 0.00 40.66 40.64 1xma h LEU 18 CO -0.12 0.76 -0.32 -0.07 0.09 0.00 0.00 178.44 178.78 1xma h LEU 19 N 0.55 0.00 -1.11 1.67 3.38 -0.80 -2.43 115.31 116.56 1xma h LEU 19 Ca 0.09 0.00 -0.08 0.00 0.09 0.00 0.00 57.88 57.99 1xma h LEU 19 Cb 0.56 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.30 1xma h LEU 19 CO 0.04 0.32 -0.19 0.40 0.09 0.00 0.00 178.44 179.09 1xma h ILE 20 N 0.00 1.24 -0.29 1.22 2.04 -0.87 -3.01 117.51 117.83 1xma h ILE 20 Ca -0.00 -1.09 -0.08 0.00 1.00 0.00 0.00 64.86 64.69 1xma h ILE 20 Cb 0.84 1.28 -0.01 0.00 -0.74 0.00 0.00 36.82 38.19 1xma h ILE 20 CO 0.04 0.34 -0.13 -0.33 0.00 0.00 0.00 178.15 178.08 1xma h GLU 21 N 0.36 0.61 -1.18 2.37 5.08 -1.44 -3.48 114.58 116.90 1xma h GLU 21 Ca 0.06 -0.26 0.27 0.00 -1.00 0.00 0.00 59.36 58.43 1xma h GLU 21 Cb 0.55 -0.02 -0.23 0.00 0.50 0.00 0.00 28.75 29.55 1xma h GLU 21 CO 0.04 0.83 0.91 0.20 -1.00 0.00 0.00 179.01 179.99 1xma s GLY 22 N -3.44 -0.12 0.18 -3.84 0.00 -0.95 -5.13 107.32 94.02 1xma s GLY 22 Ca -0.13 2.19 -0.29 0.00 0.00 0.00 0.00 44.72 46.49 1xma s GLY 22 CO 0.79 0.81 0.59 1.22 0.00 0.00 0.00 173.10 176.52 1xma n ASP 23 N 0.21 -1.03 -3.08 1.64 9.92 -1.26 -4.12 116.55 118.83 1xma n ASP 23 Ca 0.01 1.13 -0.12 0.00 -0.53 0.00 0.00 54.79 55.28 1xma n ASP 23 Cb 0.58 -0.96 -0.01 0.00 -0.64 0.00 0.00 41.12 40.08 1xma n ASP 23 CO 0.00 0.00 0.00 -0.55 0.13 0.00 0.00 177.20 176.78 1xma s SER 24 N -0.88 0.59 0.19 -2.24 0.15 -1.00 -4.96 113.70 105.55 1xma s SER 24 Ca 0.66 -1.37 0.01 0.00 0.70 0.00 0.00 55.95 55.96 1xma s SER 24 Cb -0.95 0.75 -0.05 0.00 -1.71 0.00 0.00 66.02 64.06 1xma s SER 24 CO 0.56 -1.47 0.04 -0.72 1.20 0.00 0.00 173.24 172.85 1xma s TYR 25 N -2.70 1.22 0.15 3.44 1.13 -1.26 -0.43 117.35 118.89 1xma s TYR 25 Ca 0.24 -1.12 -0.31 0.00 -1.41 0.00 0.00 57.07 54.47 1xma s TYR 25 Cb -0.02 -0.69 -0.08 0.00 -1.10 0.00 0.00 41.96 40.07 1xma s TYR 25 CO 0.17 -0.32 1.54 0.78 -2.51 0.00 0.00 175.55 175.21 1xma h GLY 26 N 2.65 -0.89 0.99 5.49 0.00 -2.00 -1.21 103.07 108.10 1xma h GLY 26 Ca -0.37 0.76 -0.04 0.00 0.00 0.00 0.00 47.33 47.68 1xma h GLY 26 CO 0.61 -0.03 0.18 -1.82 0.00 0.00 0.00 176.54 175.48 1xma h TYR 27 N -0.17 0.87 -1.01 5.60 3.20 -1.98 -2.51 116.97 120.97 1xma h TYR 27 Ca 0.13 -0.08 0.03 0.00 3.14 0.00 0.00 58.73 61.95 1xma h TYR 27 Cb 0.50 -0.25 -0.06 0.00 1.54 0.00 0.00 36.73 38.45 1xma h TYR 27 CO -0.89 0.74 0.66 1.49 -1.64 0.00 0.00 178.16 178.51 1xma h GLU 28 N 0.76 1.25 0.05 1.82 4.81 -1.90 -1.29 114.58 120.08 1xma h GLU 28 Ca 0.18 -0.08 -0.00 0.00 -0.13 0.00 0.00 59.36 59.33 1xma h GLU 28 Cb 0.27 -0.28 0.00 0.00 0.63 0.00 0.00 28.75 29.37 1xma h GLU 28 CO -0.01 0.83 -0.02 0.82 -0.73 0.00 0.00 179.01 179.90 1xma h ILE 29 N 1.29 1.09 -0.65 2.32 2.04 -0.95 0.44 117.51 123.09 1xma h ILE 29 Ca 0.40 -0.45 -0.09 0.00 1.00 0.00 0.00 64.86 65.73 1xma h ILE 29 Cb -0.02 1.38 -0.02 0.00 -0.74 0.00 0.00 36.82 37.42 1xma h ILE 29 CO -0.12 0.11 0.07 0.77 0.00 0.00 0.00 178.15 178.98 1xma h SER 30 N -0.26 1.06 -0.42 1.72 4.64 -1.43 0.31 113.55 119.16 1xma h SER 30 Ca -0.01 -0.27 0.04 0.00 -0.47 0.00 0.00 61.79 61.09 1xma h SER 30 Cb 0.24 -0.28 -0.04 0.00 -0.31 0.00 0.00 62.40 62.00 1xma h SER 30 CO 0.01 1.07 0.18 0.50 -0.87 0.00 0.00 176.83 177.72 1xma h LYS 31 N 1.01 0.36 -0.62 4.77 3.64 -1.19 -2.13 116.57 122.42 1xma h LYS 31 Ca 0.19 -0.02 -0.07 0.00 -1.27 0.00 0.00 60.65 59.48 1xma h LYS 31 Cb 0.48 -0.08 -0.02 0.00 -0.41 0.00 0.00 32.23 32.20 1xma h LYS 31 CO 0.02 0.24 0.13 -0.91 -2.27 0.00 0.00 179.45 176.65 1xma h ASN 32 N 0.37 0.96 -0.10 4.20 2.35 -0.41 -2.06 115.58 120.90 1xma h ASN 32 Ca 0.19 -0.25 0.04 0.00 -0.55 0.00 0.00 56.30 55.73 1xma h ASN 32 Cb 0.13 -0.25 -0.05 0.00 0.05 0.00 0.00 38.32 38.20 1xma h ASN 32 CO -0.16 0.96 -0.20 0.40 -1.65 0.00 0.00 177.43 176.78 1xma h ILE 33 N 0.92 0.50 -0.20 2.81 2.04 -0.82 -1.67 117.51 121.09 1xma h ILE 33 Ca 0.19 0.00 -0.13 0.00 1.00 0.00 0.00 64.86 65.93 1xma h ILE 33 Cb 0.39 0.50 -0.01 0.00 -0.74 0.00 0.00 36.82 36.96 1xma h ILE 33 CO 0.01 0.00 -0.41 0.08 0.00 0.00 0.00 178.15 177.83 1xma h ARG 34 N -0.27 0.48 -0.09 2.37 0.11 -1.23 -2.69 114.38 113.06 1xma h ARG 34 Ca 0.09 -0.24 -0.06 0.00 0.10 0.00 0.00 59.98 59.87 1xma h ARG 34 Cb 0.40 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.48 1xma h ARG 34 CO -0.26 0.80 -0.18 0.82 0.10 0.00 0.00 179.97 181.25 1xma h ILE 35 N 0.39 1.40 0.00 0.08 2.04 -1.35 0.54 117.51 120.62 1xma h ILE 35 Ca 0.03 -1.47 0.00 0.00 1.00 0.00 0.00 64.86 64.42 1xma h ILE 35 Cb 0.88 2.13 0.00 0.00 -0.74 0.00 0.00 36.82 39.10 1xma h ILE 35 CO 0.07 0.42 0.00 0.29 0.00 0.00 0.00 178.15 178.94 1xma n LYS 36 N -4.55 0.19 -0.16 2.37 5.02 -0.63 -1.76 118.16 118.63 1xma n LYS 36 Ca -0.07 0.30 0.12 0.00 -2.02 0.00 0.00 58.31 56.64 1xma n LYS 36 Cb 0.40 -1.79 0.21 0.00 -0.02 0.00 0.00 35.03 33.84 1xma n LYS 36 CO 0.00 0.00 0.00 0.25 -0.52 0.00 0.00 177.40 177.13 1xma n THR 37 N -2.12 0.41 -2.93 -0.18 -2.24 -1.02 -4.94 114.28 101.26 1xma n THR 37 Ca 0.04 -0.69 -0.17 0.00 -2.27 0.00 0.00 64.05 60.96 1xma n THR 37 Cb 0.30 1.02 0.03 0.00 -2.10 0.00 0.00 70.33 69.59 1xma n THR 37 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 1xma n ASP 38 N 1.41 -5.14 0.00 3.42 8.00 -0.72 -2.34 116.55 121.18 1xma n ASP 38 Ca 0.19 -0.26 0.00 0.00 0.71 0.00 0.00 54.79 55.43 1xma n ASP 38 Cb 0.59 -3.94 0.00 0.00 -0.02 0.00 0.00 41.12 37.75 1xma n ASP 38 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 1xma n GLU 39 N -3.40 -0.18 0.14 -1.24 -0.58 0.19 -4.91 120.64 110.66 1xma n GLU 39 Ca -0.07 0.05 -0.00 0.00 -0.42 0.00 0.00 57.16 56.71 1xma n GLU 39 Cb 0.58 -3.15 0.19 0.00 -0.57 0.00 0.00 31.44 28.50 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 0.00 -7.46 -4.62 3.38 -1.67 -3.41 115.31 101.53 1xma h LEU 40 Ca 0.00 0.00 -0.53 0.00 0.09 0.00 0.00 57.88 57.44 1xma h LEU 40 Cb 0.09 0.00 -0.39 0.00 0.09 0.00 0.00 40.66 40.45 1xma h LEU 40 CO 0.00 0.58 -0.78 -0.47 0.09 0.00 0.00 178.44 177.87 1xma s TYR 41 N -3.61 1.39 -0.20 1.13 5.04 -1.26 -4.76 117.35 115.07 1xma s TYR 41 Ca -0.01 -0.97 -0.04 0.00 -2.44 0.00 0.00 57.07 53.61 1xma s TYR 41 Cb 0.12 -1.17 -0.02 0.00 0.35 0.00 0.00 41.96 41.25 1xma s TYR 41 CO 0.75 -0.60 -0.02 0.14 -1.34 0.00 0.00 175.55 174.48 1xma s VAL 42 N 1.73 3.70 0.06 3.14 -7.23 -1.26 -3.15 120.40 117.39 1xma s VAL 42 Ca -0.00 -0.40 -0.21 0.00 -1.81 0.00 0.00 61.98 59.56 1xma s VAL 42 Cb -0.16 -2.67 -0.06 0.00 0.56 0.00 0.00 36.38 34.05 1xma s VAL 42 CO -0.07 0.43 0.61 -0.51 -0.31 0.00 0.00 175.10 175.25 1xma s ILE 43 N 1.13 4.74 0.39 -0.62 2.07 -1.26 -5.06 121.20 122.60 1xma s ILE 43 Ca 0.02 1.31 -0.26 0.00 -1.41 0.00 0.00 60.65 60.31 1xma s ILE 43 Cb -0.15 -3.95 -0.09 0.00 0.13 0.00 0.00 42.46 38.41 1xma s ILE 43 CO 0.01 0.50 1.25 -0.54 -1.91 0.00 0.00 174.94 174.24 1xma s LYS 44 N -0.77 4.05 0.23 3.50 1.02 -1.26 -4.92 119.74 121.58 1xma s LYS 44 Ca 0.31 2.04 -0.07 0.00 0.02 0.00 0.00 55.97 58.27 1xma s LYS 44 Cb -0.20 -2.77 0.35 0.00 -0.52 0.00 0.00 37.83 34.70 1xma s LYS 44 CO 0.20 -0.39 1.76 0.93 -0.92 0.00 0.00 175.35 176.93 1xma h GLU 45 N 2.76 0.51 -0.53 1.68 5.08 -1.99 -0.27 114.58 121.81 1xma h GLU 45 Ca -0.49 -0.03 -0.04 0.00 -1.00 0.00 0.00 59.36 57.80 1xma h GLU 45 Cb 1.24 -0.11 -0.02 0.00 0.50 0.00 0.00 28.75 30.35 1xma h GLU 45 CO 0.63 0.34 0.17 1.79 -1.00 0.00 0.00 179.01 180.94 1xma h THR 46 N 0.52 1.23 -0.44 1.13 1.35 -1.98 0.57 112.91 115.30 1xma h THR 46 Ca 0.36 -0.77 0.05 0.00 -0.55 0.00 0.00 66.41 65.49 1xma h THR 46 Cb 0.43 0.73 -0.04 0.00 -1.73 0.00 0.00 68.15 67.54 1xma h THR 46 CO -0.31 0.29 0.19 0.74 -0.25 0.00 0.00 175.52 176.18 1xma h THR 47 N 0.74 0.91 -0.05 6.82 2.02 -1.88 -1.88 112.91 119.59 1xma h THR 47 Ca 0.17 -0.13 -0.01 0.00 0.77 0.00 0.00 66.41 67.21 1xma h THR 47 Cb 0.27 0.50 -0.00 0.00 -1.74 0.00 0.00 68.15 67.18 1xma h THR 47 CO -0.01 0.07 -0.01 0.25 0.37 0.00 0.00 175.52 176.19 1xma h LEU 48 N 0.38 0.09 -0.47 2.58 5.85 -0.74 -2.62 115.31 120.39 1xma h LEU 48 Ca 0.20 -0.36 -0.09 0.00 0.84 0.00 0.00 57.88 58.47 1xma h LEU 48 Cb 0.15 -0.03 -0.01 0.00 0.37 0.00 0.00 40.66 41.14 1xma h LEU 48 CO -0.17 0.43 -0.41 1.88 -0.34 0.00 0.00 178.44 179.83 1xma h TYR 49 N -0.25 0.00 0.00 1.25 -1.99 -0.89 -1.91 116.97 113.18 1xma h TYR 49 Ca 0.01 0.00 -0.05 0.00 2.00 0.00 0.00 58.73 60.69 1xma h TYR 49 Cb 0.39 0.00 -0.01 0.00 2.00 0.00 0.00 36.73 39.11 1xma h TYR 49 CO 0.05 0.41 -0.24 0.66 -0.00 0.00 0.00 178.16 179.04 1xma h SER 50 N 0.00 0.00 -0.18 3.88 4.64 -1.41 -3.00 113.55 117.47 1xma h SER 50 Ca -0.00 0.00 -0.06 0.00 -0.47 0.00 0.00 61.79 61.25 1xma h SER 50 Cb 1.13 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 63.21 1xma h SER 50 CO 0.05 0.24 -0.13 0.00 -0.87 0.00 0.00 176.83 176.13 1xma h ALA 51 N 1.76 0.26 -0.48 5.18 0.00 -1.00 -1.66 119.26 123.32 1xma h ALA 51 Ca -0.00 -0.31 0.08 0.00 0.00 0.00 0.00 54.91 54.68 1xma h ALA 51 Cb 1.01 -0.06 -0.07 0.00 0.00 0.00 0.00 17.79 18.68 1xma h ALA 51 CO 0.03 0.12 0.10 0.74 0.00 0.00 0.00 179.25 180.24 1xma h PHE 52 N 0.08 0.16 0.22 0.00 0.05 -1.43 0.43 116.94 116.45 1xma h PHE 52 Ca 0.04 0.03 0.00 0.00 3.82 0.00 0.00 57.97 61.86 1xma h PHE 52 Cb 0.64 0.00 -0.02 0.00 2.00 0.00 0.00 35.95 38.57 1xma h PHE 52 CO 0.07 0.00 -0.21 0.00 -0.18 0.00 0.00 178.31 178.00 1xma h ALA 53 N 1.37 -0.43 -0.49 2.45 0.00 -1.49 0.94 119.26 121.62 1xma h ALA 53 Ca 0.24 -0.07 0.04 0.00 0.00 0.00 0.00 54.91 55.12 1xma h ALA 53 Cb 0.31 0.29 -0.04 0.00 0.00 0.00 0.00 17.79 18.35 1xma h ALA 53 CO -0.31 -0.77 0.26 -0.09 0.00 0.00 0.00 179.25 178.34 1xma h ARG 54 N -0.46 0.49 -0.88 0.00 2.43 -1.08 -0.10 114.38 114.79 1xma h ARG 54 Ca -0.00 -0.03 -0.02 0.00 -0.81 0.00 0.00 59.98 59.12 1xma h ARG 54 Cb 0.42 -0.11 -0.04 0.00 -0.42 0.00 0.00 29.97 29.82 1xma h ARG 54 CO -0.04 0.33 0.48 -0.07 -1.51 0.00 0.00 179.97 179.16 1xma h LEU 55 N 0.51 1.10 0.19 3.80 3.38 0.15 -1.27 115.31 123.18 1xma h LEU 55 Ca 0.21 -0.10 -0.01 0.00 0.09 0.00 0.00 57.88 58.07 1xma h LEU 55 Cb 0.09 -0.28 0.00 0.00 0.09 0.00 0.00 40.66 40.56 1xma h LEU 55 CO -0.13 0.89 -0.09 -0.33 0.09 0.00 0.00 178.44 178.86 1xma h GLU 56 N 1.24 -0.25 -0.66 1.13 5.08 -0.61 0.24 114.58 120.75 1xma h GLU 56 Ca 0.31 0.02 0.14 0.00 -1.00 0.00 0.00 59.36 58.83 1xma h GLU 56 Cb 0.03 0.06 -0.11 0.00 0.50 0.00 0.00 28.75 29.23 1xma h GLU 56 CO -0.05 0.11 0.03 -0.22 -1.00 0.00 0.00 179.01 177.88 1xma h LYS 57 N -0.67 0.13 0.00 2.33 3.64 -0.95 0.28 116.57 121.34 1xma h LYS 57 Ca -0.03 -0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.35 1xma h LYS 57 Cb 0.48 -0.03 0.00 0.00 -0.41 0.00 0.00 32.23 32.27 1xma h LYS 57 CO 0.04 0.09 0.00 -0.91 -2.27 0.00 0.00 179.45 176.40 1xma h ASN 58 N 0.14 0.00 -0.12 4.20 4.21 -1.27 -3.47 115.58 119.26 1xma h ASN 58 Ca 0.35 0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.86 1xma h ASN 58 Cb 0.59 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 37.79 1xma h ASN 58 CO -0.55 0.00 0.00 0.61 -1.29 0.00 0.00 177.43 176.20 1xma n GLY 59 N -0.32 0.64 0.01 2.83 0.00 0.98 -4.98 105.19 104.35 1xma n GLY 59 Ca 0.00 -0.75 0.11 0.00 0.00 0.00 0.00 46.02 45.38 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 -3.40 0.03 -3.95 1.61 4.01 0.81 -4.29 117.16 111.98 1xma n TYR 60 Ca 0.00 0.01 -0.09 0.00 -0.16 0.00 0.00 57.90 57.66 1xma n TYR 60 Cb 0.43 -0.46 -0.09 0.00 -0.31 0.00 0.00 39.34 38.91 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 -3.45 0.14 -0.04 -0.72 -4.36 -1.19 -0.92 121.20 110.67 1xma s ILE 61 Ca -0.06 -1.19 0.06 0.00 -0.26 0.00 0.00 60.65 59.20 1xma s ILE 61 Cb 0.14 -0.97 -0.01 0.00 1.25 0.00 0.00 42.46 42.87 1xma s ILE 61 CO 0.90 -0.66 -0.21 -0.54 0.24 0.00 0.00 174.94 174.67 1xma s LYS 62 N -2.81 2.00 0.50 0.37 1.02 0.49 -4.31 119.74 117.01 1xma s LYS 62 Ca -0.03 -0.77 -0.18 0.00 0.02 0.00 0.00 55.97 55.01 1xma s LYS 62 Cb -0.00 -1.80 -0.08 0.00 -0.52 0.00 0.00 37.83 35.43 1xma s LYS 62 CO -0.06 0.38 0.99 -1.54 -0.92 0.00 0.00 175.35 174.21 1xma s SER 63 N -0.25 6.54 0.31 2.83 1.04 -1.26 -1.10 113.70 121.81 1xma s SER 63 Ca 0.01 1.68 -0.10 0.00 0.48 0.00 0.00 55.95 58.03 1xma s SER 63 Cb -0.11 -2.53 0.01 0.00 0.10 0.00 0.00 66.02 63.49 1xma s SER 63 CO 0.01 -0.64 0.54 -0.72 0.98 0.00 0.00 173.24 173.41 1xma s TYR 64 N -2.41 0.58 -0.10 5.02 -0.85 -0.12 -4.95 117.35 114.52 1xma s TYR 64 Ca 0.61 -0.95 0.02 0.00 -0.52 0.00 0.00 57.07 56.23 1xma s TYR 64 Cb -0.11 0.22 0.01 0.00 0.38 0.00 0.00 41.96 42.46 1xma s TYR 64 CO 0.26 -1.16 -0.15 0.71 -1.52 0.00 0.00 175.55 173.69 1xma s TYR 65 N -3.32 1.93 0.68 -3.49 1.51 -1.26 -0.82 117.35 112.58 1xma s TYR 65 Ca 0.24 -0.88 -0.11 0.00 -1.01 0.00 0.00 57.07 55.31 1xma s TYR 65 Cb -0.02 -1.39 0.17 0.00 -0.11 0.00 0.00 41.96 40.61 1xma s TYR 65 CO 0.14 -0.45 0.64 0.41 -1.11 0.00 0.00 175.55 175.18 1xma n GLY 66 N 4.12 -2.48 3.77 0.71 0.00 -0.65 -4.97 105.19 105.69 1xma n GLY 66 Ca -0.19 -1.50 -0.35 0.00 0.00 0.00 0.00 46.02 43.97 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 -4.44 3.38 0.20 1.61 2.02 -1.26 -4.52 118.70 115.69 1xma s GLU 67 Ca 0.41 1.63 -0.30 0.00 0.02 0.00 0.00 54.97 56.73 1xma s GLU 67 Cb -0.04 -2.04 -0.09 0.00 0.10 0.00 0.00 34.13 32.07 1xma s GLU 67 CO 0.31 -0.83 1.39 -2.00 0.02 0.00 0.00 175.26 174.14 1xma s GLU 68 N -3.24 4.32 0.00 1.61 2.12 -1.26 -4.03 118.70 118.23 1xma s GLU 68 Ca 0.72 2.17 0.00 0.00 0.36 0.00 0.00 54.97 58.22 1xma s GLU 68 Cb -0.24 -3.17 0.00 0.00 0.26 0.00 0.00 34.13 30.98 1xma s GLU 68 CO 0.28 -0.36 0.00 -2.37 -0.54 0.00 0.00 175.26 172.26 1xma n THR 69 N 2.81 0.00 -3.86 -1.70 5.66 -1.26 -5.13 114.28 110.80 1xma n THR 69 Ca 0.08 0.00 -0.36 0.00 -3.05 0.00 0.00 64.05 60.72 1xma n THR 69 Cb 0.41 0.00 -0.13 0.00 -1.55 0.00 0.00 70.33 69.07 1xma n THR 69 CO 0.00 0.00 0.00 -0.13 -3.05 0.00 0.00 175.07 171.89 1xma s ARG 73 N -0.23 3.62 0.15 1.09 0.52 -1.26 -5.27 118.95 117.58 1xma s ARG 73 Ca 0.00 -0.50 -0.25 0.00 -0.52 0.00 0.00 55.73 54.46 1xma s ARG 73 Cb 0.00 -3.22 -0.08 0.00 0.52 0.00 0.00 34.95 32.18 1xma s ARG 73 CO 0.00 -0.12 0.76 0.50 0.02 0.00 0.00 175.30 176.46 1xma s ARG 74 N 1.40 4.54 -0.26 3.54 3.52 -1.26 -4.89 118.95 125.54 1xma s ARG 74 Ca 0.05 1.13 -0.19 0.00 -0.13 0.00 0.00 55.73 56.59 1xma s ARG 74 Cb -0.15 -3.27 -0.02 0.00 -1.56 0.00 0.00 34.95 29.95 1xma s ARG 74 CO 0.02 0.56 0.56 0.99 -0.81 0.00 0.00 175.30 176.62 1xma s THR 75 N -1.09 5.04 0.15 4.11 2.01 -1.26 -1.63 115.64 122.97 1xma s THR 75 Ca 0.35 0.97 0.04 0.00 0.31 0.00 0.00 61.69 63.37 1xma s THR 75 Cb -0.23 -3.87 -0.04 0.00 0.01 0.00 0.00 72.50 68.38 1xma s THR 75 CO 0.26 0.07 0.14 -0.31 -0.69 0.00 0.00 174.62 174.09 1xma s TYR 76 N 2.37 3.19 0.08 4.92 1.51 0.00 -4.40 117.35 125.02 1xma s TYR 76 Ca 0.23 0.01 0.09 0.00 -1.01 0.00 0.00 57.07 56.39 1xma s TYR 76 Cb -0.16 -1.55 -0.03 0.00 -0.11 0.00 0.00 41.96 40.12 1xma s TYR 76 CO 0.09 0.52 -0.24 0.71 -1.11 0.00 0.00 175.55 175.52 1xma s TYR 77 N -1.69 2.04 -0.02 2.71 1.51 0.42 -0.95 117.35 121.38 1xma s TYR 77 Ca 0.31 -0.39 0.05 0.00 -1.01 0.00 0.00 57.07 56.03 1xma s TYR 77 Cb -0.11 -1.17 -0.01 0.00 -0.11 0.00 0.00 41.96 40.56 1xma s TYR 77 CO 0.24 0.18 -0.18 0.50 -1.11 0.00 0.00 175.55 175.18 1xma s ARG 78 N -1.55 1.55 0.31 -0.62 3.52 -0.26 -2.36 118.95 119.54 1xma s ARG 78 Ca 0.10 -0.63 -0.29 0.00 -0.13 0.00 0.00 55.73 54.79 1xma s ARG 78 Cb -0.10 -1.44 -0.10 0.00 -1.56 0.00 0.00 34.95 31.75 1xma s ARG 78 CO 0.03 0.34 1.14 -1.50 -0.81 0.00 0.00 175.30 174.51 1xma s ILE 79 N -0.27 3.31 0.31 4.11 2.07 -1.26 -0.38 121.20 129.09 1xma s ILE 79 Ca 0.03 1.28 -0.01 0.00 -1.41 0.00 0.00 60.65 60.55 1xma s ILE 79 Cb -0.08 -3.80 -0.04 0.00 0.13 0.00 0.00 42.46 38.67 1xma s ILE 79 CO 0.00 0.28 0.53 0.42 -1.91 0.00 0.00 174.94 174.26 1xma s THR 80 N -1.21 5.10 0.42 4.00 -4.23 -0.10 -4.86 115.64 114.76 1xma s THR 80 Ca 0.47 -0.31 0.21 0.00 -1.18 0.00 0.00 61.69 60.89 1xma s THR 80 Cb -0.33 -3.81 0.42 0.00 1.34 0.00 0.00 72.50 70.12 1xma s THR 80 CO 0.43 -0.44 1.78 -0.65 -0.54 0.00 0.00 174.62 175.19 1xma h PRO 81 N 1.19 0.31 0.00 3.99 0.11 -1.90 0.13 132.00 135.83 1xma h PRO 81 Ca -0.49 -0.02 -0.09 0.00 0.11 0.00 0.00 66.00 65.51 1xma h PRO 81 Cb 1.21 -0.07 -0.01 0.00 0.11 0.00 0.00 31.00 32.23 1xma h PRO 81 CO 0.64 0.21 -0.43 0.93 -0.21 0.00 0.00 178.00 179.14 1xma h GLU 82 N 0.32 0.00 0.00 1.05 4.39 -1.89 -2.71 114.58 115.74 1xma h GLU 82 Ca 0.59 0.00 -0.21 0.00 0.34 0.00 0.00 59.36 60.08 1xma h GLU 82 Cb 1.63 0.00 -0.03 0.00 -0.10 0.00 0.00 28.75 30.25 1xma h GLU 82 CO -0.25 0.43 -0.98 0.78 -1.16 0.00 0.00 179.01 177.82 1xma h GLY 83 N 2.05 0.01 1.34 -3.84 0.00 -0.94 -2.47 103.07 99.22 1xma h GLY 83 Ca -0.00 -0.03 -0.14 0.00 0.00 0.00 0.00 47.33 47.16 1xma h GLY 83 CO 0.06 0.03 -0.38 -2.22 0.00 0.00 0.00 176.54 174.02 1xma h ILE 84 N 0.00 1.29 -0.28 2.60 2.04 -0.95 -2.05 117.51 120.16 1xma h ILE 84 Ca -0.01 -1.54 -0.18 0.00 1.00 0.00 0.00 64.86 64.12 1xma h ILE 84 Cb 1.73 1.45 -0.00 0.00 -0.74 0.00 0.00 36.82 39.26 1xma h ILE 84 CO 0.13 0.50 -0.54 0.11 0.00 0.00 0.00 178.15 178.35 1xma h LYS 85 N 0.60 0.83 -0.79 2.37 1.57 -1.52 -1.64 116.57 117.99 1xma h LYS 85 Ca 0.05 -0.52 -0.01 0.00 -1.87 0.00 0.00 60.65 58.30 1xma h LYS 85 Cb 0.92 0.06 -0.04 0.00 0.08 0.00 0.00 32.23 33.25 1xma h LYS 85 CO 0.08 1.15 0.44 -0.92 -0.57 0.00 0.00 179.45 179.63 1xma h TYR 86 N 0.63 1.08 -0.46 -1.35 5.03 -1.44 -2.24 116.97 118.23 1xma h TYR 86 Ca 0.02 -0.02 0.02 0.00 2.58 0.00 0.00 58.73 61.32 1xma h TYR 86 Cb 1.14 -0.35 -0.03 0.00 1.55 0.00 0.00 36.73 39.04 1xma h TYR 86 CO 0.07 0.75 0.28 -0.92 -1.32 0.00 0.00 178.16 177.02 1xma h TYR 87 N 1.10 0.53 -0.41 -3.82 3.20 -1.19 -1.53 116.97 114.84 1xma h TYR 87 Ca 0.28 0.02 -0.10 0.00 3.14 0.00 0.00 58.73 62.06 1xma h TYR 87 Cb 0.02 -0.17 -0.02 0.00 1.54 0.00 0.00 36.73 38.10 1xma h TYR 87 CO 0.00 0.31 -0.16 0.87 -1.64 0.00 0.00 178.16 177.54 1xma h LYS 88 N 0.57 0.78 -0.30 1.82 1.57 -1.13 0.57 116.57 120.44 1xma h LYS 88 Ca 0.18 -0.28 -0.00 0.00 -1.87 0.00 0.00 60.65 58.68 1xma h LYS 88 Cb -0.01 -0.05 -0.01 0.00 0.08 0.00 0.00 32.23 32.24 1xma h LYS 88 CO -0.07 0.89 0.18 0.37 -0.57 0.00 0.00 179.45 180.25 1xma h GLN 89 N 0.69 0.40 -0.03 3.15 4.15 -1.28 -1.73 115.11 120.46 1xma h GLN 89 Ca 0.11 -0.03 -0.10 0.00 0.77 0.00 0.00 58.65 59.40 1xma h GLN 89 Cb 0.65 -0.09 -0.01 0.00 0.21 0.00 0.00 27.48 28.24 1xma h GLN 89 CO 0.05 0.30 -0.44 0.87 -1.93 0.00 0.00 178.83 177.68 1xma h LYS 90 N 0.39 0.07 0.16 1.69 1.79 -0.94 -0.18 116.57 119.54 1xma h LYS 90 Ca 0.11 -0.03 -0.01 0.00 -2.18 0.00 0.00 60.65 58.54 1xma h LYS 90 Cb 0.00 -0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.65 1xma h LYS 90 CO -0.02 0.49 -0.08 0.00 -1.08 0.00 0.00 179.45 178.77 1xma h GLU 92 N -0.34 1.06 -0.72 0.00 5.08 -1.07 -1.41 114.58 117.19 1xma h GLU 92 Ca -0.02 -0.06 -0.00 0.00 -1.00 0.00 0.00 59.36 58.27 1xma h GLU 92 Cb 0.27 -0.24 -0.03 0.00 0.50 0.00 0.00 28.75 29.24 1xma h GLU 92 CO 0.04 0.70 0.44 1.49 -1.00 0.00 0.00 179.01 180.68 1xma h GLU 93 N 1.10 0.98 -0.57 2.33 4.81 -0.89 -2.26 114.58 120.08 1xma h GLU 93 Ca 0.42 -0.09 -0.04 0.00 -0.13 0.00 0.00 59.36 59.52 1xma h GLU 93 Cb 0.20 -0.21 -0.03 0.00 0.63 0.00 0.00 28.75 29.35 1xma h GLU 93 CO -0.18 0.70 0.18 2.35 -0.73 0.00 0.00 179.01 181.32 1xma h TRP 94 N 0.99 0.87 -0.06 0.92 -0.00 -0.25 0.14 115.95 118.56 1xma h TRP 94 Ca 0.26 -0.07 -0.01 0.00 -0.00 0.00 0.00 58.89 59.08 1xma h TRP 94 Cb -0.04 -0.26 -0.00 0.00 -0.00 0.00 0.00 29.16 28.86 1xma h TRP 94 CO -0.01 0.70 0.01 1.49 -0.00 0.00 0.00 178.44 180.64 1xma h GLU 95 N 0.83 0.10 -0.38 2.65 4.57 -1.00 0.14 114.58 121.50 1xma h GLU 95 Ca 0.19 -0.03 0.01 0.00 -1.18 0.00 0.00 59.36 58.35 1xma h GLU 95 Cb 0.24 -0.01 -0.02 0.00 -0.16 0.00 0.00 28.75 28.80 1xma h GLU 95 CO -0.01 0.32 0.24 -0.07 -1.18 0.00 0.00 179.01 178.31 1xma h LEU 96 N -0.13 0.41 -0.02 1.64 -0.00 -1.25 -0.77 115.31 115.19 1xma h LEU 96 Ca 0.02 -0.00 0.03 0.00 -0.00 0.00 0.00 57.88 57.93 1xma h LEU 96 Cb 0.26 -0.09 -0.04 0.00 -0.00 0.00 0.00 40.66 40.78 1xma h LEU 96 CO 0.00 0.29 -0.23 0.74 -0.00 0.00 0.00 178.44 179.24 1xma h THR 97 N 0.49 0.46 -0.38 0.22 2.02 -0.67 -1.29 112.91 113.76 1xma h THR 97 Ca 0.15 0.00 0.08 0.00 0.77 0.00 0.00 66.41 67.41 1xma h THR 97 Cb -0.03 0.46 -0.08 0.00 -1.74 0.00 0.00 68.15 66.76 1xma h THR 97 CO -0.05 0.00 -0.16 0.11 0.37 0.00 0.00 175.52 175.79 1xma h LYS 98 N -0.35 -0.09 -0.62 6.66 1.57 -0.87 -1.47 116.57 121.39 1xma h LYS 98 Ca 0.07 0.01 0.09 0.00 -1.87 0.00 0.00 60.65 58.94 1xma h LYS 98 Cb 0.44 0.02 -0.07 0.00 0.08 0.00 0.00 32.23 32.70 1xma h LYS 98 CO -0.22 -0.06 0.26 -0.22 -0.57 0.00 0.00 179.45 178.64 1xma h LYS 99 N -0.09 0.45 -0.05 3.15 3.64 -0.85 0.05 116.57 122.87 1xma h LYS 99 Ca 0.19 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.55 1xma h LYS 99 Cb 0.38 -0.10 -0.01 0.00 -0.41 0.00 0.00 32.23 32.09 1xma h LYS 99 CO -0.44 0.30 0.02 0.28 -2.27 0.00 0.00 179.45 177.33 1xma h VAL 100 N 0.46 0.99 0.12 2.00 2.07 -0.91 -3.19 116.25 117.79 1xma h VAL 100 Ca 0.31 -0.01 -0.28 0.00 0.82 0.00 0.00 66.70 67.53 1xma h VAL 100 Cb 0.35 0.94 0.02 0.00 -1.52 0.00 0.00 31.29 31.09 1xma h VAL 100 CO -0.28 0.01 -1.22 0.40 0.02 0.00 0.00 177.57 176.50 1xma h ILE 101 N 0.04 1.36 -0.30 4.57 2.04 -0.79 -3.01 117.51 121.41 1xma h ILE 101 Ca 0.02 -2.64 0.09 0.00 1.00 0.00 0.00 64.86 63.33 1xma h ILE 101 Cb 0.01 2.75 -0.01 0.00 -0.74 0.00 0.00 36.82 38.83 1xma h ILE 101 CO -0.02 0.79 0.36 0.78 0.00 0.00 0.00 178.15 180.05 1xma h ASN 102 N 0.20 0.00 -0.35 1.72 2.35 -1.09 0.11 115.58 118.52 1xma h ASN 102 Ca -0.16 0.00 -0.03 0.00 -0.55 0.00 0.00 56.30 55.56 1xma h ASN 102 Cb 1.90 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 40.25 1xma h ASN 102 CO 0.22 0.00 0.14 0.11 -1.65 0.00 0.00 177.43 176.25 1xma h LYS 103 N 0.00 0.59 0.00 0.81 1.79 -1.51 -3.36 116.57 114.90 1xma h LYS 103 Ca 0.14 -0.09 -0.25 0.00 -2.18 0.00 0.00 60.65 58.28 1xma h LYS 103 Cb 0.86 -0.11 -0.05 0.00 -1.58 0.00 0.00 32.23 31.36 1xma h LYS 103 CO -0.00 0.52 -1.94 1.19 -1.08 0.00 0.00 179.45 178.13 1xma n PHE 104 N -4.35 0.00 -3.44 -1.35 3.72 -0.43 -4.86 117.46 106.75 1xma n PHE 104 Ca 0.03 0.00 -0.44 0.00 -0.05 0.00 0.00 57.45 56.99 1xma n PHE 104 Cb 0.17 -0.65 -0.04 0.00 -0.94 0.00 0.00 39.48 38.01 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 -2.33 5.03 0.00 -4.37 1.01 0.25 -5.15 120.40 114.84 1xma s VAL 105 Ca -0.18 -2.50 0.00 0.00 0.00 0.00 0.00 61.98 59.30 1xma s VAL 105 Cb 0.05 -4.16 0.00 0.00 0.00 0.00 0.00 36.38 32.28 1xma s VAL 105 CO 0.43 -0.97 0.46 0.29 0.00 0.00 0.00 175.10 175.31