#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2jkt s ILE 2 N 0.00 4.79 -0.07 1.12 1.01 0.19 -2.12 121.20 126.14 2jkt s ILE 2 Ca 0.00 1.84 -0.20 0.00 0.00 0.00 0.00 60.65 62.30 2jkt s ILE 2 Cb 0.00 -4.23 -0.15 0.00 0.01 0.00 0.00 42.46 38.09 2jkt s ILE 2 CO 0.00 -0.05 0.76 0.03 0.00 0.00 0.00 174.94 175.68 2jkt h ARG 3 N 7.34 -0.17 -4.22 2.79 2.47 -0.65 -3.40 114.38 118.54 2jkt h ARG 3 Ca -0.26 0.01 -0.28 0.00 -1.26 0.00 0.00 59.98 58.19 2jkt h ARG 3 Cb 1.11 0.04 -0.09 0.00 -1.65 0.00 0.00 29.97 29.38 2jkt h ARG 3 CO 0.89 0.27 -0.27 -0.59 0.56 0.00 0.00 179.97 180.83 2jkt s PHE 4 N -3.07 1.09 -0.08 3.04 -0.12 -1.23 -0.54 117.98 117.07 2jkt s PHE 4 Ca -0.12 -1.29 -0.02 0.00 -0.05 0.00 0.00 56.93 55.45 2jkt s PHE 4 Cb -0.00 -0.19 0.03 0.00 -0.63 0.00 0.00 43.02 42.23 2jkt s PHE 4 CO 0.44 -1.04 0.02 0.42 -0.05 0.00 0.00 175.22 175.01 2jkt s ILE 5 N -3.32 0.29 0.21 -4.49 1.01 -0.10 -0.99 121.20 113.82 2jkt s ILE 5 Ca 0.32 0.09 0.07 0.00 0.00 0.00 0.00 60.65 61.13 2jkt s ILE 5 Cb 0.01 -0.52 -0.04 0.00 0.01 0.00 0.00 42.46 41.91 2jkt s ILE 5 CO 0.19 0.17 0.07 -0.76 0.00 0.00 0.00 174.94 174.62 2jkt s LEU 6 N 2.00 3.50 -0.42 2.97 1.02 -0.27 -2.86 118.68 124.61 2jkt s LEU 6 Ca 0.04 -0.37 0.05 0.00 0.02 0.00 0.00 54.13 53.87 2jkt s LEU 6 Cb -0.13 -2.09 0.18 0.00 0.02 0.00 0.00 46.19 44.18 2jkt s LEU 6 CO -0.05 0.04 0.41 -0.38 0.02 0.00 0.00 176.35 176.39 2jkt n ILE 7 N -0.58 -1.01 -4.04 -0.59 5.41 -0.71 -1.69 119.36 116.15 2jkt n ILE 7 Ca -0.08 -3.12 -0.22 0.00 1.00 0.00 0.00 62.75 60.33 2jkt n ILE 7 Cb 0.57 -1.28 -0.05 0.00 -0.71 0.00 0.00 39.64 38.16 2jkt n ILE 7 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 2jkt s GLN 8 N 0.08 2.60 0.56 0.38 -2.07 -0.99 -1.40 119.66 118.82 2jkt s GLN 8 Ca 0.33 -1.33 0.04 0.00 -1.82 0.00 0.00 55.36 52.57 2jkt s GLN 8 Cb 0.05 -2.36 0.10 0.00 -1.09 0.00 0.00 33.01 29.71 2jkt s GLN 8 CO -0.17 0.21 0.77 0.27 -1.32 0.00 0.00 175.29 175.04 2jkt n ASN 9 N -1.19 1.42 0.19 12.60 6.94 -1.10 -0.09 115.26 134.02 2jkt n ASN 9 Ca -0.04 -2.10 0.18 0.00 -0.02 0.00 0.00 54.58 52.59 2jkt n ASN 9 Cb 0.60 -0.46 0.82 0.00 -2.36 0.00 0.00 39.78 38.37 2jkt n ASN 9 CO 0.00 0.00 0.00 0.03 -1.03 0.00 0.00 177.26 176.26 2jkt h ARG 10 N 0.00 0.00 -0.01 -3.83 3.08 -1.68 0.52 114.38 112.46 2jkt h ARG 10 Ca -0.25 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.80 2jkt h ARG 10 Cb 1.03 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.08 2jkt h ARG 10 CO 0.31 0.00 -0.24 0.00 -1.07 0.00 0.00 179.97 178.97 2jkt n ALA 11 N -2.33 3.04 -0.80 0.04 0.00 -1.26 -4.94 120.51 114.26 2jkt n ALA 11 Ca 0.02 -0.43 0.00 0.00 0.00 0.00 0.00 53.44 53.03 2jkt n ALA 11 Cb 0.37 -1.11 0.00 0.00 0.00 0.00 0.00 19.45 18.72 2jkt n ALA 11 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2jkt n GLY 12 N 1.32 0.52 3.60 0.00 0.00 0.18 -5.01 105.19 105.80 2jkt n GLY 12 Ca 0.13 -0.72 -0.43 0.00 0.00 0.00 0.00 46.02 45.00 2jkt n GLY 12 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2jkt s LYS 13 N -1.35 3.54 0.41 1.61 -0.14 -1.26 -4.79 119.74 117.76 2jkt s LYS 13 Ca 0.00 0.81 -0.27 0.00 -1.36 0.00 0.00 55.97 55.15 2jkt s LYS 13 Cb 0.00 -4.03 -0.10 0.00 -1.68 0.00 0.00 37.83 32.02 2jkt s LYS 13 CO 0.00 -1.61 1.47 2.41 -0.76 0.00 0.00 175.35 176.86 2jkt n THR 14 N 7.03 2.36 -0.43 2.17 -1.04 -1.26 -2.70 114.28 120.41 2jkt n THR 14 Ca 0.15 -0.50 0.00 0.00 -2.04 0.00 0.00 64.05 61.66 2jkt n THR 14 Cb 0.48 -1.93 0.00 0.00 -1.82 0.00 0.00 70.33 67.06 2jkt n THR 14 CO 0.00 0.00 0.00 0.54 -0.64 0.00 0.00 175.07 174.97 2jkt n ARG 15 N 0.15 0.16 -3.66 -2.82 1.74 -0.49 -4.94 116.66 106.80 2jkt n ARG 15 Ca 0.03 -0.01 -0.13 0.00 -0.77 0.00 0.00 57.85 56.96 2jkt n ARG 15 Cb 0.40 -0.25 -0.08 0.00 -1.02 0.00 0.00 32.46 31.51 2jkt n ARG 15 CO 0.00 0.00 0.00 -1.17 -1.52 0.00 0.00 177.63 174.94 2jkt s LEU 16 N -0.05 -0.39 -0.48 0.55 2.96 -1.21 -4.87 118.68 115.19 2jkt s LEU 16 Ca 0.00 1.26 0.06 0.00 -0.22 0.00 0.00 54.13 55.22 2jkt s LEU 16 Cb 0.00 2.13 0.18 0.00 0.50 0.00 0.00 46.19 49.00 2jkt s LEU 16 CO 0.00 -0.22 0.59 0.00 -1.32 0.00 0.00 176.35 175.40 2jkt s ALA 17 N 0.40 -0.90 -0.41 5.97 0.00 -1.26 -1.74 121.76 123.82 2jkt s ALA 17 Ca -0.01 -1.09 -0.26 0.00 0.00 0.00 0.00 51.96 50.60 2jkt s ALA 17 Cb -0.04 -2.32 0.02 0.00 0.00 0.00 0.00 23.12 20.77 2jkt s ALA 17 CO -0.00 -2.15 0.94 0.21 0.00 0.00 0.00 175.76 174.76 2jkt s LYS 18 N 0.65 3.70 0.12 0.00 2.47 -1.14 -4.98 119.74 120.57 2jkt s LYS 18 Ca 0.30 0.39 -0.08 0.00 -1.56 0.00 0.00 55.97 55.03 2jkt s LYS 18 Cb 0.01 -3.86 -0.06 0.00 -1.46 0.00 0.00 37.83 32.46 2jkt s LYS 18 CO -0.10 -1.09 0.41 -1.58 0.16 0.00 0.00 175.35 173.15 2jkt s TRP 19 N 3.65 3.52 -0.09 4.03 0.52 -1.26 -0.92 118.94 128.40 2jkt s TRP 19 Ca 0.38 0.71 0.13 0.00 0.02 0.00 0.00 56.10 57.34 2jkt s TRP 19 Cb -0.11 -2.11 0.19 0.00 -1.15 0.00 0.00 33.47 30.29 2jkt s TRP 19 CO 0.23 0.46 1.08 0.66 0.02 0.00 0.00 176.95 179.40 2jkt n TYR 20 N 0.49 0.00 -3.62 -1.98 4.02 0.29 -4.99 117.16 111.38 2jkt n TYR 20 Ca -0.05 -0.70 -0.16 0.00 -0.01 0.00 0.00 57.90 56.98 2jkt n TYR 20 Cb 0.52 -0.11 -0.07 0.00 -0.02 0.00 0.00 39.34 39.66 2jkt n TYR 20 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 2jkt s MET 21 N -1.99 0.91 -0.21 -0.72 0.23 -1.25 -4.78 119.30 111.48 2jkt s MET 21 Ca 0.21 0.02 -0.29 0.00 -1.03 0.00 0.00 55.69 54.60 2jkt s MET 21 Cb 0.18 0.42 -0.04 0.00 -1.53 0.00 0.00 34.83 33.87 2jkt s MET 21 CO 0.02 -0.28 1.81 -0.65 -2.03 0.00 0.00 175.02 173.89 2jkt s GLN 22 N -1.42 3.61 0.05 3.16 -0.21 -1.26 -4.98 119.66 118.61 2jkt s GLN 22 Ca -0.11 1.79 0.08 0.00 0.02 0.00 0.00 55.36 57.14 2jkt s GLN 22 Cb -0.02 -4.15 -0.03 0.00 1.00 0.00 0.00 33.01 29.81 2jkt s GLN 22 CO 0.06 -1.53 -0.21 -0.06 -2.12 0.00 0.00 175.29 171.43 2jkt s PHE 23 N 6.06 1.83 0.98 0.91 2.99 -1.26 -5.14 117.98 124.36 2jkt s PHE 23 Ca 0.81 -0.38 -0.12 0.00 0.00 0.00 0.00 56.93 57.23 2jkt s PHE 23 Cb -0.28 -1.08 0.18 0.00 0.00 0.00 0.00 43.02 41.84 2jkt s PHE 23 CO 0.33 0.12 1.09 -0.51 -0.00 0.00 0.00 175.22 176.25 2jkt s ASP 24 N -1.32 2.80 0.11 1.36 1.01 -1.26 -4.79 116.67 114.58 2jkt s ASP 24 Ca 0.07 1.24 -0.15 0.00 0.71 0.00 0.00 52.55 54.42 2jkt s ASP 24 Cb -0.09 -1.91 -0.06 0.00 1.01 0.00 0.00 42.92 41.87 2jkt s ASP 24 CO 0.02 -3.03 1.47 0.44 0.21 0.00 0.00 175.17 174.29 2jkt h ASP 25 N -1.82 0.70 0.13 0.27 3.32 -2.01 0.83 116.42 117.85 2jkt h ASP 25 Ca -0.53 -0.41 -0.01 0.00 0.02 0.00 0.00 57.03 56.10 2jkt h ASP 25 Cb 1.32 -0.19 -0.00 0.00 0.22 0.00 0.00 39.33 40.67 2jkt h ASP 25 CO 0.57 0.96 -0.05 0.44 -1.72 0.00 0.00 179.24 179.44 2jkt h ASP 26 N 0.45 0.00 0.03 6.45 3.32 -2.00 -0.30 116.42 124.38 2jkt h ASP 26 Ca 0.07 0.00 -0.00 0.00 0.02 0.00 0.00 57.03 57.12 2jkt h ASP 26 Cb 0.69 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.24 2jkt h ASP 26 CO 0.05 0.05 -0.02 -0.33 -1.72 0.00 0.00 179.24 177.27 2jkt h GLU 27 N 0.00 -0.04 -0.60 3.56 5.08 -1.83 -3.10 114.58 117.64 2jkt h GLU 27 Ca -0.00 0.00 0.17 0.00 -1.00 0.00 0.00 59.36 58.54 2jkt h GLU 27 Cb 0.13 0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.37 2jkt h GLU 27 CO 0.01 0.65 0.51 -0.22 -1.00 0.00 0.00 179.01 178.96 2jkt h LYS 28 N -0.89 0.00 0.03 2.33 1.63 -0.25 0.19 116.57 119.62 2jkt h LYS 28 Ca -0.00 0.00 -0.00 0.00 -0.85 0.00 0.00 60.65 59.79 2jkt h LYS 28 Cb 0.71 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 32.34 2jkt h LYS 28 CO 0.01 0.00 -0.02 0.37 -3.45 0.00 0.00 179.45 176.36 2jkt h GLN 29 N 0.00 -0.04 -1.01 1.90 5.75 -1.15 -2.76 115.11 117.80 2jkt h GLN 29 Ca 0.29 0.00 0.25 0.00 -0.15 0.00 0.00 58.65 59.04 2jkt h GLN 29 Cb 1.31 0.01 -0.13 0.00 1.07 0.00 0.00 27.48 29.74 2jkt h GLN 29 CO -0.00 -0.03 0.60 -0.22 -2.65 0.00 0.00 178.83 176.52 2jkt h LYS 30 N -0.42 0.55 -0.69 1.69 3.64 -1.42 0.19 116.57 120.11 2jkt h LYS 30 Ca -0.00 -0.03 0.07 0.00 -1.27 0.00 0.00 60.65 59.41 2jkt h LYS 30 Cb 0.04 -0.12 -0.06 0.00 -0.41 0.00 0.00 32.23 31.67 2jkt h LYS 30 CO 0.01 0.36 0.38 1.25 -2.27 0.00 0.00 179.45 179.17 2jkt h LEU 31 N 0.56 0.55 -0.21 5.20 5.85 -0.72 -0.20 115.31 126.34 2jkt h LEU 31 Ca 0.65 0.04 -0.20 0.00 0.84 0.00 0.00 57.88 59.21 2jkt h LEU 31 Cb 1.26 -0.07 0.01 0.00 0.37 0.00 0.00 40.66 42.23 2jkt h LEU 31 CO -0.48 0.34 -0.63 0.40 -0.34 0.00 0.00 178.44 177.74 2jkt h ILE 32 N 0.68 1.28 -0.67 4.05 2.04 -0.35 -2.01 117.51 122.53 2jkt h ILE 32 Ca 0.31 -1.83 0.06 0.00 1.00 0.00 0.00 64.86 64.40 2jkt h ILE 32 Cb 0.23 1.84 -0.05 0.00 -0.74 0.00 0.00 36.82 38.09 2jkt h ILE 32 CO -0.20 0.58 0.37 -0.33 0.00 0.00 0.00 178.15 178.58 2jkt h GLU 33 N 0.55 0.67 0.10 2.37 5.08 -0.87 -2.46 114.58 120.02 2jkt h GLU 33 Ca -0.02 -0.04 -0.00 0.00 -1.00 0.00 0.00 59.36 58.30 2jkt h GLU 33 Cb 1.25 -0.15 0.00 0.00 0.50 0.00 0.00 28.75 30.35 2jkt h GLU 33 CO 0.13 0.44 -0.05 0.93 -1.00 0.00 0.00 179.01 179.47 2jkt h GLU 34 N 0.69 -0.13 -0.22 2.33 5.08 -0.93 0.29 114.58 121.69 2jkt h GLU 34 Ca 0.30 0.01 0.06 0.00 -1.00 0.00 0.00 59.36 58.73 2jkt h GLU 34 Cb 0.18 0.03 -0.01 0.00 0.50 0.00 0.00 28.75 29.45 2jkt h GLU 34 CO -0.18 0.09 0.38 0.28 -1.00 0.00 0.00 179.01 178.58 2jkt h VAL 35 N -0.34 0.22 0.08 3.13 2.07 -1.15 -0.02 116.25 120.24 2jkt h VAL 35 Ca -0.01 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.50 2jkt h VAL 35 Cb 0.28 0.67 0.00 0.00 -1.52 0.00 0.00 31.29 30.72 2jkt h VAL 35 CO 0.02 0.00 -0.04 -0.74 0.02 0.00 0.00 177.57 176.83 2jkt h HIS 36 N 0.00 -0.10 0.00 1.57 -0.00 -0.87 -2.71 115.15 113.04 2jkt h HIS 36 Ca 0.10 -0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.47 2jkt h HIS 36 Cb 0.86 0.03 0.00 0.00 -0.00 0.00 0.00 27.41 28.31 2jkt h HIS 36 CO 0.00 0.09 0.32 0.00 -0.00 0.00 0.00 177.93 178.34 2jkt n ALA 37 N -2.73 0.57 -0.10 5.26 0.00 0.01 -1.77 120.51 121.75 2jkt n ALA 37 Ca -0.03 0.10 -0.21 0.00 0.00 0.00 0.00 53.44 53.31 2jkt n ALA 37 Cb 0.12 -0.72 -0.07 0.00 0.00 0.00 0.00 19.45 18.78 2jkt n ALA 37 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 2jkt n VAL 38 N -1.97 1.14 0.12 0.00 0.31 -0.81 -4.53 118.33 112.60 2jkt n VAL 38 Ca -0.01 -0.24 0.00 0.00 -0.01 0.00 0.00 64.34 64.08 2jkt n VAL 38 Cb 0.34 -1.81 -0.01 0.00 -0.91 0.00 0.00 33.84 31.45 2jkt n VAL 38 CO 0.00 0.00 0.00 0.58 -1.32 0.00 0.00 176.83 176.09 2jkt h VAL 39 N -0.73 1.08 0.00 2.52 2.07 -1.11 -3.26 116.25 116.82 2jkt h VAL 39 Ca -0.47 -2.52 -0.10 0.00 0.82 0.00 0.00 66.70 64.43 2jkt h VAL 39 Cb 1.39 2.53 -0.01 0.00 -1.52 0.00 0.00 31.29 33.68 2jkt h VAL 39 CO -0.29 0.61 -0.47 0.00 0.02 0.00 0.00 177.57 177.44 2jkt h THR 40 N 0.00 0.87 -0.00 2.57 1.03 -1.57 -3.26 112.91 112.54 2jkt h THR 40 Ca -0.01 -2.04 0.00 0.00 -0.01 0.00 0.00 66.41 64.36 2jkt h THR 40 Cb 1.48 2.29 0.00 0.00 -1.07 0.00 0.00 68.15 70.85 2jkt h THR 40 CO 0.08 0.46 -0.19 0.55 -0.01 0.00 0.00 175.52 176.42 2jkt n VAL 41 N -3.30 0.00 -3.23 0.00 3.14 -1.23 -4.89 118.33 108.82 2jkt n VAL 41 Ca 0.01 -0.01 -0.39 0.00 -2.96 0.00 0.00 64.34 60.99 2jkt n VAL 41 Cb 0.67 -0.16 -0.06 0.00 -1.06 0.00 0.00 33.84 33.24 2jkt n VAL 41 CO 0.00 0.00 0.00 -0.13 -6.46 0.00 0.00 176.83 170.24 2jkt s ARG 42 N -2.87 4.32 -0.51 1.45 0.52 -1.23 -5.02 118.95 115.61 2jkt s ARG 42 Ca 0.17 0.65 0.03 0.00 -0.52 0.00 0.00 55.73 56.06 2jkt s ARG 42 Cb 0.19 -3.38 0.42 0.00 0.52 0.00 0.00 34.95 32.70 2jkt s ARG 42 CO 0.57 0.26 1.46 -0.40 0.02 0.00 0.00 175.30 177.21 2jkt n ASP 43 N 3.17 5.79 0.00 0.23 5.68 -1.26 -4.96 116.55 125.20 2jkt n ASP 43 Ca -0.06 -3.76 0.00 0.00 -0.50 0.00 0.00 54.79 50.46 2jkt n ASP 43 Cb 0.51 -0.62 0.00 0.00 -1.14 0.00 0.00 41.12 39.87 2jkt n ASP 43 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 2jkt n ALA 44 N -0.63 0.00 0.21 2.12 0.00 -1.26 -4.29 120.51 116.66 2jkt n ALA 44 Ca 0.47 0.00 0.09 0.00 0.00 0.00 0.00 53.44 54.00 2jkt n ALA 44 Cb 0.68 0.00 0.37 0.00 0.00 0.00 0.00 19.45 20.50 2jkt n ALA 44 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 177.50 177.28 2jkt h LYS 45 N 0.00 0.00 0.00 0.00 3.64 -2.02 -3.43 116.57 114.75 2jkt h LYS 45 Ca 0.00 0.00 -0.16 0.00 -1.27 0.00 0.00 60.65 59.22 2jkt h LYS 45 Cb 0.00 0.00 0.06 0.00 -0.41 0.00 0.00 32.23 31.88 2jkt h LYS 45 CO 0.00 0.25 0.14 0.72 -2.27 0.00 0.00 179.45 178.29 2jkt n HIS 46 N -3.33 -3.93 -4.12 1.91 8.25 -1.26 -5.11 115.22 107.63 2jkt n HIS 46 Ca 0.01 -0.44 -0.23 0.00 -0.26 0.00 0.00 57.72 56.80 2jkt n HIS 46 Cb 0.48 -0.36 -0.06 0.00 1.12 0.00 0.00 29.99 31.17 2jkt n HIS 46 CO 0.00 0.00 0.00 -0.08 0.64 0.00 0.00 176.34 176.90 2jkt s THR 47 N -1.94 3.14 -0.95 1.59 -1.32 -1.26 -4.94 115.64 109.95 2jkt s THR 47 Ca 0.27 -1.71 0.00 0.00 -1.21 0.00 0.00 61.69 59.04 2jkt s THR 47 Cb -0.01 -2.98 0.00 0.00 -1.51 0.00 0.00 72.50 68.00 2jkt s THR 47 CO 0.19 -0.21 0.46 0.59 -2.21 0.00 0.00 174.62 173.43 2jkt n ASN 48 N -1.12 0.96 -3.99 8.08 5.03 -1.26 -4.76 115.26 118.20 2jkt n ASN 48 Ca -0.04 -1.74 -0.17 0.00 0.87 0.00 0.00 54.58 53.50 2jkt n ASN 48 Cb 0.61 -0.43 -0.15 0.00 -1.02 0.00 0.00 39.78 38.79 2jkt n ASN 48 CO 0.00 0.00 0.00 -0.36 -1.83 0.00 0.00 177.26 175.07 2jkt s PHE 49 N -0.94 0.62 -0.02 3.10 0.40 -1.26 -2.73 117.98 117.15 2jkt s PHE 49 Ca 0.00 -0.12 -0.01 0.00 -0.60 0.00 0.00 56.93 56.20 2jkt s PHE 49 Cb 0.00 -0.40 0.01 0.00 0.51 0.00 0.00 43.02 43.14 2jkt s PHE 49 CO 0.00 -0.01 0.04 0.14 0.70 0.00 0.00 175.22 176.09 2jkt s VAL 50 N -0.17 -0.01 0.31 -0.44 -7.23 -0.87 -4.97 120.40 107.02 2jkt s VAL 50 Ca 0.03 0.05 -0.29 0.00 -1.81 0.00 0.00 61.98 59.96 2jkt s VAL 50 Cb -0.03 -0.07 -0.13 0.00 0.56 0.00 0.00 36.38 36.71 2jkt s VAL 50 CO -0.00 0.02 1.27 -0.62 -0.31 0.00 0.00 175.10 175.46 2jkt n GLU 51 N 3.33 1.98 -3.36 4.82 1.02 -1.26 -0.31 120.64 126.87 2jkt n GLU 51 Ca -0.16 0.70 -0.11 0.00 -0.02 0.00 0.00 57.16 57.57 2jkt n GLU 51 Cb 0.58 -2.26 -0.08 0.00 -0.02 0.00 0.00 31.44 29.65 2jkt n GLU 51 CO 0.00 0.00 0.00 0.12 1.18 0.00 0.00 177.13 178.43 2jkt s PHE 52 N -0.88 -0.77 0.00 -0.32 5.36 -0.47 -4.76 117.98 116.13 2jkt s PHE 52 Ca 0.58 0.52 0.00 0.00 -0.96 0.00 0.00 56.93 57.07 2jkt s PHE 52 Cb -0.61 -0.12 0.00 0.00 -0.34 0.00 0.00 43.02 41.95 2jkt s PHE 52 CO 0.59 -0.80 0.00 0.54 -1.46 0.00 0.00 175.22 174.09 2jkt n ARG 53 N 5.35 0.00 0.00 10.12 1.74 -1.26 -1.04 116.66 131.57 2jkt n ARG 53 Ca -0.03 0.00 0.14 0.00 -0.77 0.00 0.00 57.85 57.19 2jkt n ARG 53 Cb 0.49 0.00 0.54 0.00 -1.02 0.00 0.00 32.46 32.48 2jkt n ARG 53 CO 0.00 0.00 0.00 0.27 -1.52 0.00 0.00 177.63 176.38 2jkt n ASN 54 N 0.69 0.17 -0.00 0.55 6.94 -1.26 -4.84 115.26 117.51 2jkt n ASN 54 Ca 0.00 0.15 0.00 0.00 -0.02 0.00 0.00 54.58 54.71 2jkt n ASN 54 Cb 0.00 -0.26 0.00 0.00 -2.36 0.00 0.00 39.78 37.16 2jkt n ASN 54 CO 0.00 0.00 0.00 0.49 -1.03 0.00 0.00 177.26 176.72 2jkt n PHE 55 N -1.42 -0.00 -3.95 -2.53 3.01 -0.20 -4.57 117.46 107.79 2jkt n PHE 55 Ca 0.08 0.00 -0.08 0.00 1.01 0.00 0.00 57.45 58.46 2jkt n PHE 55 Cb 0.32 0.00 -0.09 0.00 -0.01 0.00 0.00 39.48 39.71 2jkt n PHE 55 CO 0.00 0.00 0.00 -1.59 1.01 0.00 0.00 176.76 176.18 2jkt s LYS 56 N 2.67 0.69 -0.25 -1.08 -2.85 -0.41 -1.37 119.74 117.14 2jkt s LYS 56 Ca 0.00 -0.97 -0.03 0.00 -1.00 0.00 0.00 55.97 53.97 2jkt s LYS 56 Cb 0.00 0.27 0.01 0.00 -2.06 0.00 0.00 37.83 36.05 2jkt s LYS 56 CO 0.00 -0.18 -0.03 0.42 0.10 0.00 0.00 175.35 175.66 2jkt s ILE 57 N -3.48 3.23 0.22 3.79 1.01 0.58 -0.68 121.20 125.87 2jkt s ILE 57 Ca 0.02 -0.79 -0.30 0.00 0.00 0.00 0.00 60.65 59.58 2jkt s ILE 57 Cb 0.04 -2.59 -0.08 0.00 0.01 0.00 0.00 42.46 39.84 2jkt s ILE 57 CO -0.09 0.25 0.98 -0.63 0.00 0.00 0.00 174.94 175.46 2jkt s ILE 58 N 1.41 4.02 -0.15 2.92 -1.09 -0.70 -2.05 121.20 125.56 2jkt s ILE 58 Ca 0.02 1.95 -0.29 0.00 -2.23 0.00 0.00 60.65 60.11 2jkt s ILE 58 Cb -0.16 -4.24 0.08 0.00 -1.58 0.00 0.00 42.46 36.56 2jkt s ILE 58 CO -0.03 0.43 0.74 -0.72 -1.23 0.00 0.00 174.94 174.13 2jkt s TYR 59 N -0.92 -0.67 -0.02 3.97 -0.85 -1.11 -0.94 117.35 116.82 2jkt s TYR 59 Ca 0.43 1.35 -0.02 0.00 -0.52 0.00 0.00 57.07 58.31 2jkt s TYR 59 Cb -0.27 0.36 0.00 0.00 0.38 0.00 0.00 41.96 42.44 2jkt s TYR 59 CO 0.33 -0.49 0.06 0.50 -1.52 0.00 0.00 175.55 174.44 2jkt s ARG 60 N -0.58 0.12 0.35 -3.49 3.52 -0.99 -4.76 118.95 113.11 2jkt s ARG 60 Ca -0.06 -0.01 -0.17 0.00 -0.13 0.00 0.00 55.73 55.36 2jkt s ARG 60 Cb -0.02 0.05 -0.10 0.00 -1.56 0.00 0.00 34.95 33.33 2jkt s ARG 60 CO 0.05 -0.02 0.80 0.50 -0.81 0.00 0.00 175.30 175.83 2jkt s ARG 61 N -0.20 4.11 -0.23 5.12 3.52 -1.26 -1.53 118.95 128.48 2jkt s ARG 61 Ca -0.02 0.84 -0.03 0.00 -0.13 0.00 0.00 55.73 56.38 2jkt s ARG 61 Cb -0.02 -2.41 0.12 0.00 -1.56 0.00 0.00 34.95 31.09 2jkt s ARG 61 CO 0.00 0.13 0.32 0.71 -0.81 0.00 0.00 175.30 175.64 2jkt s TYR 62 N -1.99 -0.60 0.00 5.12 1.51 0.10 -4.95 117.35 116.54 2jkt s TYR 62 Ca 0.55 0.54 0.00 0.00 -1.01 0.00 0.00 57.07 57.15 2jkt s TYR 62 Cb -0.11 -0.15 0.00 0.00 -0.11 0.00 0.00 41.96 41.59 2jkt s TYR 62 CO 0.17 -0.69 0.00 0.00 -1.11 0.00 0.00 175.55 173.91 2jkt n ALA 63 N 5.34 0.00 1.38 3.71 0.00 -1.26 -1.28 120.51 128.40 2jkt n ALA 63 Ca -0.04 0.00 0.06 0.00 0.00 0.00 0.00 53.44 53.46 2jkt n ALA 63 Cb 0.50 0.00 0.24 0.00 0.00 0.00 0.00 19.45 20.19 2jkt n ALA 63 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2jkt n GLY 64 N 0.00 -0.05 3.40 0.00 0.00 -1.26 -4.87 105.19 102.41 2jkt n GLY 64 Ca 0.00 -0.27 -0.36 0.00 0.00 0.00 0.00 46.02 45.39 2jkt n GLY 64 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 2jkt s LEU 65 N -1.23 3.22 -0.12 0.99 1.43 -0.41 -1.64 118.68 120.92 2jkt s LEU 65 Ca 0.21 -0.27 -0.24 0.00 -1.03 0.00 0.00 54.13 52.81 2jkt s LEU 65 Cb 0.11 -1.84 -0.03 0.00 0.03 0.00 0.00 46.19 44.46 2jkt s LEU 65 CO 0.16 -0.01 0.76 -0.31 0.23 0.00 0.00 176.35 177.18 2jkt s TYR 66 N 1.44 3.49 -0.47 0.29 2.02 0.87 0.01 117.35 125.00 2jkt s TYR 66 Ca 0.05 1.23 -0.12 0.00 -0.37 0.00 0.00 57.07 57.86 2jkt s TYR 66 Cb -0.15 -2.90 0.10 0.00 -0.40 0.00 0.00 41.96 38.61 2jkt s TYR 66 CO 0.01 -0.08 0.36 -0.06 -1.57 0.00 0.00 175.55 174.21 2jkt s PHE 67 N 1.48 3.32 -0.04 2.71 0.40 -0.58 -2.34 117.98 122.93 2jkt s PHE 67 Ca 0.37 -1.42 -0.05 0.00 -0.60 0.00 0.00 56.93 55.24 2jkt s PHE 67 Cb -0.17 -3.31 -0.04 0.00 0.51 0.00 0.00 43.02 40.01 2jkt s PHE 67 CO 0.15 -0.90 0.19 0.00 0.70 0.00 0.00 175.22 175.36 2jkt s ILE 69 N -1.22 0.97 -0.16 0.00 1.01 -0.11 -1.12 121.20 120.57 2jkt s ILE 69 Ca 0.23 -0.26 -0.18 0.00 0.00 0.00 0.00 60.65 60.44 2jkt s ILE 69 Cb -0.13 -1.00 -0.04 0.00 0.01 0.00 0.00 42.46 41.31 2jkt s ILE 69 CO 0.13 0.36 0.50 0.00 0.00 0.00 0.00 174.94 175.93 2jkt s VAL 71 N 1.11 0.50 0.61 0.00 -7.23 0.14 0.08 120.40 115.61 2jkt s VAL 71 Ca 0.25 -1.93 -0.19 0.00 -1.81 0.00 0.00 61.98 58.30 2jkt s VAL 71 Cb -0.15 -1.87 -0.02 0.00 0.56 0.00 0.00 36.38 34.89 2jkt s VAL 71 CO 0.10 -0.68 1.31 -1.81 -0.31 0.00 0.00 175.10 173.71 2jkt s ASP 72 N -3.07 4.84 0.26 4.85 1.01 -0.90 -1.29 116.67 122.37 2jkt s ASP 72 Ca 0.17 2.65 -0.03 0.00 0.71 0.00 0.00 52.55 56.06 2jkt s ASP 72 Cb 0.06 -2.62 0.32 0.00 1.01 0.00 0.00 42.92 41.69 2jkt s ASP 72 CO -0.01 -1.85 1.76 0.58 0.21 0.00 0.00 175.17 175.86 2jkt h VAL 73 N 0.84 1.24 0.00 -1.27 2.07 -1.89 -2.51 116.25 114.74 2jkt h VAL 73 Ca -0.51 -0.98 0.00 0.00 0.82 0.00 0.00 66.70 66.03 2jkt h VAL 73 Cb 1.32 0.82 0.00 0.00 -1.52 0.00 0.00 31.29 31.92 2jkt h VAL 73 CO 0.54 0.35 0.00 -0.46 0.02 0.00 0.00 177.57 178.03 2jkt n ASN 74 N -4.22 2.19 -4.91 0.57 0.23 -1.26 -4.89 115.26 102.97 2jkt n ASN 74 Ca 0.03 -1.91 -0.31 0.00 -0.53 0.00 0.00 54.58 51.86 2jkt n ASN 74 Cb 0.29 -0.48 -0.04 0.00 -2.08 0.00 0.00 39.78 37.47 2jkt n ASN 74 CO 0.00 0.00 0.00 -1.81 -0.93 0.00 0.00 177.26 174.52 2jkt s ASP 75 N 0.63 6.41 -0.66 0.53 1.01 -0.95 -5.04 116.67 118.61 2jkt s ASP 75 Ca 0.00 0.40 -0.26 0.00 0.71 0.00 0.00 52.55 53.40 2jkt s ASP 75 Cb 0.00 -2.01 -0.02 0.00 1.01 0.00 0.00 42.92 41.90 2jkt s ASP 75 CO 0.00 0.11 1.79 0.21 0.21 0.00 0.00 175.17 177.50 2jkt s ASN 76 N -2.52 5.38 0.20 0.27 3.84 -1.26 -4.91 114.94 115.94 2jkt s ASN 76 Ca 0.38 0.11 -0.10 0.00 0.21 0.00 0.00 52.86 53.45 2jkt s ASN 76 Cb -0.13 -2.54 0.25 0.00 -0.55 0.00 0.00 41.25 38.28 2jkt s ASN 76 CO 0.27 -2.34 1.75 0.78 -2.79 0.00 0.00 177.10 174.76 2jkt h ASN 77 N 13.92 0.22 0.12 -4.21 4.21 -1.96 -1.16 115.58 126.71 2jkt h ASN 77 Ca -0.22 0.07 -0.12 0.00 1.21 0.00 0.00 56.30 57.25 2jkt h ASN 77 Cb 1.13 0.05 -0.01 0.00 -1.12 0.00 0.00 38.32 38.37 2jkt h ASN 77 CO 1.23 0.14 -0.41 -0.07 -1.29 0.00 0.00 177.43 177.03 2jkt h LEU 78 N 0.40 0.40 0.24 1.61 3.38 -1.99 -1.46 115.31 117.89 2jkt h LEU 78 Ca 0.29 -0.17 -0.01 0.00 0.09 0.00 0.00 57.88 58.07 2jkt h LEU 78 Cb 0.34 -0.11 0.00 0.00 0.09 0.00 0.00 40.66 40.98 2jkt h LEU 78 CO -0.29 0.77 -0.11 0.00 0.09 0.00 0.00 178.44 178.90 2jkt h ALA 79 N 1.25 -0.32 0.00 1.53 0.00 -1.65 -2.83 119.26 117.25 2jkt h ALA 79 Ca 0.03 -0.10 -0.03 0.00 0.00 0.00 0.00 54.91 54.81 2jkt h ALA 79 Cb 0.86 0.12 -0.00 0.00 0.00 0.00 0.00 17.79 18.77 2jkt h ALA 79 CO 0.07 -0.64 -0.15 1.88 0.00 0.00 0.00 179.25 180.41 2jkt h TYR 80 N -0.39 0.00 0.00 0.00 -1.99 -1.27 -0.75 116.97 112.57 2jkt h TYR 80 Ca -0.03 0.00 -0.06 0.00 2.00 0.00 0.00 58.73 60.63 2jkt h TYR 80 Cb 0.30 0.00 -0.01 0.00 2.00 0.00 0.00 36.73 39.02 2jkt h TYR 80 CO -0.04 0.15 -0.30 1.25 -0.00 0.00 0.00 178.16 179.22 2jkt h LEU 81 N 0.00 0.00 0.00 3.88 5.85 -1.12 -2.42 115.31 121.50 2jkt h LEU 81 Ca -0.00 0.00 -0.30 0.00 0.84 0.00 0.00 57.88 58.42 2jkt h LEU 81 Cb 0.70 0.00 -0.05 0.00 0.37 0.00 0.00 40.66 41.68 2jkt h LEU 81 CO 0.02 0.30 -2.06 -0.62 -0.34 0.00 0.00 178.44 175.74 2jkt n GLU 82 N -3.37 0.66 0.15 1.25 -0.58 -0.97 -2.97 120.64 114.81 2jkt n GLU 82 Ca 0.01 0.09 -0.15 0.00 -0.42 0.00 0.00 57.16 56.69 2jkt n GLU 82 Cb 0.51 -1.63 -0.09 0.00 -0.57 0.00 0.00 31.44 29.66 2jkt n GLU 82 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 2jkt h ALA 83 N 1.12 -1.00 -0.96 0.62 0.00 -1.16 0.42 119.26 118.29 2jkt h ALA 83 Ca -0.39 -0.12 0.29 0.00 0.00 0.00 0.00 54.91 54.68 2jkt h ALA 83 Cb 2.02 0.80 -0.17 0.00 0.00 0.00 0.00 17.79 20.44 2jkt h ALA 83 CO 0.04 -1.09 0.16 0.82 0.00 0.00 0.00 179.25 179.18 2jkt h ILE 84 N -0.74 0.08 0.17 0.00 2.04 -1.55 -0.32 117.51 117.20 2jkt h ILE 84 Ca -0.02 -0.02 -0.01 0.00 1.00 0.00 0.00 64.86 65.81 2jkt h ILE 84 Cb 0.70 0.03 0.00 0.00 -0.74 0.00 0.00 36.82 36.81 2jkt h ILE 84 CO -0.19 0.01 -0.08 -0.74 0.00 0.00 0.00 178.15 177.14 2jkt h HIS 85 N 0.05 -0.22 0.00 1.37 2.76 -1.30 -2.90 115.15 114.92 2jkt h HIS 85 Ca 0.63 -0.01 0.00 0.00 -2.20 0.00 0.00 60.37 58.79 2jkt h HIS 85 Cb 1.37 0.07 0.00 0.00 1.55 0.00 0.00 27.41 30.40 2jkt h HIS 85 CO -0.37 0.17 0.00 -2.95 -1.30 0.00 0.00 177.93 173.48 2jkt h ASN 86 N -0.67 0.00 -0.28 3.26 -0.00 0.49 0.13 115.58 118.51 2jkt h ASN 86 Ca -0.02 0.00 -0.02 0.00 -0.00 0.00 0.00 56.30 56.25 2jkt h ASN 86 Cb 0.48 0.00 -0.01 0.00 -0.00 0.00 0.00 38.32 38.79 2jkt h ASN 86 CO 0.04 0.00 0.09 0.15 -0.00 0.00 0.00 177.43 177.71 2jkt h PHE 87 N 0.00 0.45 -0.72 4.14 3.57 -1.08 -1.37 116.94 121.92 2jkt h PHE 87 Ca 0.00 -0.05 -0.04 0.00 3.53 0.00 0.00 57.97 61.41 2jkt h PHE 87 Cb 0.37 -0.13 -0.03 0.00 2.79 0.00 0.00 35.95 38.95 2jkt h PHE 87 CO 0.00 0.48 0.29 0.28 -2.23 0.00 0.00 178.31 177.13 2jkt h VAL 88 N 0.29 1.25 0.00 1.41 2.07 -0.59 -1.89 116.25 118.78 2jkt h VAL 88 Ca 0.09 -0.79 -0.01 0.00 0.82 0.00 0.00 66.70 66.81 2jkt h VAL 88 Cb 0.24 0.41 -0.00 0.00 -1.52 0.00 0.00 31.29 30.42 2jkt h VAL 88 CO -0.00 0.32 -0.04 -0.33 0.02 0.00 0.00 177.57 177.53 2jkt h GLU 89 N 1.04 0.00 0.14 1.57 5.08 -0.93 -0.49 114.58 120.99 2jkt h GLU 89 Ca 0.24 0.00 -0.30 0.00 -1.00 0.00 0.00 59.36 58.30 2jkt h GLU 89 Cb 0.21 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.47 2jkt h GLU 89 CO -0.02 0.04 -1.47 0.28 -1.00 0.00 0.00 179.01 176.84 2jkt h VAL 90 N 0.00 1.24 -0.90 3.13 2.07 -0.66 -3.25 116.25 117.87 2jkt h VAL 90 Ca -0.00 -2.84 -0.02 0.00 0.82 0.00 0.00 66.70 64.67 2jkt h VAL 90 Cb 0.19 2.83 -0.04 0.00 -1.52 0.00 0.00 31.29 32.75 2jkt h VAL 90 CO 0.01 0.84 0.48 -0.07 0.02 0.00 0.00 177.57 178.85 2jkt h LEU 91 N 0.08 1.13 0.00 2.57 3.38 -0.44 -1.49 115.31 120.54 2jkt h LEU 91 Ca -0.22 -0.10 0.00 0.00 0.09 0.00 0.00 57.88 57.64 2jkt h LEU 91 Cb 2.03 -0.29 0.00 0.00 0.09 0.00 0.00 40.66 42.49 2jkt h LEU 91 CO 0.18 0.91 0.00 -3.20 0.09 0.00 0.00 178.44 176.42 2jkt n ASN 92 N -4.33 0.00 -0.11 -0.43 4.05 -0.32 -1.22 115.26 112.89 2jkt n ASN 92 Ca 0.09 -0.31 -0.24 0.00 0.45 0.00 0.00 54.58 54.58 2jkt n ASN 92 Cb 0.10 -0.16 -0.11 0.00 1.23 0.00 0.00 39.78 40.84 2jkt n ASN 92 CO 0.00 0.00 0.00 -0.62 -3.05 0.00 0.00 177.26 173.59 2jkt n GLU 93 N -1.16 0.63 0.36 1.20 -0.58 -0.78 -3.26 120.64 117.05 2jkt n GLU 93 Ca 0.13 0.26 -0.16 0.00 -0.42 0.00 0.00 57.16 56.97 2jkt n GLU 93 Cb 0.12 -1.56 -0.08 0.00 -0.57 0.00 0.00 31.44 29.35 2jkt n GLU 93 CO 0.00 0.00 0.00 -0.92 -0.48 0.00 0.00 177.13 175.73 2jkt h TYR 94 N -0.52 -0.86 0.00 -0.32 3.20 -1.08 -3.25 116.97 114.14 2jkt h TYR 94 Ca -0.58 -0.02 -0.05 0.00 3.14 0.00 0.00 58.73 61.22 2jkt h TYR 94 Cb 1.73 0.28 -0.01 0.00 1.54 0.00 0.00 36.73 40.27 2jkt h TYR 94 CO -0.00 -0.50 -0.22 0.74 -1.64 0.00 0.00 178.16 176.54 2jkt h PHE 95 N -1.11 0.00 -4.50 -3.82 -1.00 -1.42 -3.50 116.94 101.58 2jkt h PHE 95 Ca -0.09 0.00 0.00 0.00 2.81 0.00 0.00 57.97 60.69 2jkt h PHE 95 Cb 0.74 0.00 0.00 0.00 3.61 0.00 0.00 35.95 40.30 2jkt h PHE 95 CO -0.00 0.22 -0.97 1.58 -1.61 0.00 0.00 178.31 177.53 2jkt n HIS 96 N -3.18 -5.00 -4.03 -0.55 -0.00 -1.20 -4.57 115.22 96.68 2jkt n HIS 96 Ca 0.03 3.01 -0.28 0.00 0.46 0.00 0.00 57.72 60.94 2jkt n HIS 96 Cb 0.58 -3.70 -0.03 0.00 -0.12 0.00 0.00 29.99 26.72 2jkt n HIS 96 CO 0.00 0.00 0.00 0.09 0.46 0.00 0.00 176.34 176.89 2jkt n ASN 97 N 1.96 -0.72 -4.51 0.26 3.02 -1.23 -4.89 115.26 109.14 2jkt n ASN 97 Ca 0.00 -1.03 -0.39 0.00 -0.03 0.00 0.00 54.58 53.13 2jkt n ASN 97 Cb 0.00 -2.88 0.03 0.00 -0.61 0.00 0.00 39.78 36.33 2jkt n ASN 97 CO 0.00 0.00 0.00 0.55 -2.62 0.00 0.00 177.26 175.19 2jkt n VAL 98 N -4.42 2.49 -3.89 2.41 3.14 -1.26 -5.02 118.33 111.77 2jkt n VAL 98 Ca -0.25 -0.50 -0.08 0.00 -2.96 0.00 0.00 64.34 60.55 2jkt n VAL 98 Cb 0.65 -0.79 -0.02 0.00 -1.06 0.00 0.00 33.84 32.62 2jkt n VAL 98 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 2jkt h GLU 100 N 2.06 0.05 0.02 0.00 5.08 -1.96 -1.27 114.58 118.56 2jkt h GLU 100 Ca -0.23 -0.00 -0.09 0.00 -1.00 0.00 0.00 59.36 58.04 2jkt h GLU 100 Cb 1.25 -0.01 0.01 0.00 0.50 0.00 0.00 28.75 30.50 2jkt h GLU 100 CO 0.29 0.03 -0.36 -0.07 -1.00 0.00 0.00 179.01 177.90 2jkt h LEU 101 N 0.05 0.28 -1.12 1.33 3.38 -2.00 -3.03 115.31 114.20 2jkt h LEU 101 Ca 0.73 -0.83 0.24 0.00 0.09 0.00 0.00 57.88 58.11 2jkt h LEU 101 Cb 2.74 -0.09 -0.11 0.00 0.09 0.00 0.00 40.66 43.30 2jkt h LEU 101 CO -0.10 1.08 0.62 0.44 0.09 0.00 0.00 178.44 180.57 2jkt h ASP 102 N -0.49 0.63 0.93 -0.43 5.19 -1.63 0.76 116.42 121.37 2jkt h ASP 102 Ca -0.05 0.11 -0.00 0.00 -0.62 0.00 0.00 57.03 56.46 2jkt h ASP 102 Cb 1.16 0.01 -0.00 0.00 0.18 0.00 0.00 39.33 40.67 2jkt h ASP 102 CO 0.07 0.14 -0.02 -0.07 -3.12 0.00 0.00 179.24 176.24 2jkt h LEU 103 N 0.56 0.00 0.00 1.55 3.38 -1.52 -1.24 115.31 118.04 2jkt h LEU 103 Ca 0.61 0.00 -0.04 0.00 0.09 0.00 0.00 57.88 58.54 2jkt h LEU 103 Cb 1.24 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.98 2jkt h LEU 103 CO -0.40 0.02 -0.70 0.52 0.09 0.00 0.00 178.44 177.97 2jkt n VAL 104 N -3.12 1.44 0.50 1.22 0.31 0.25 -3.15 118.33 115.78 2jkt n VAL 104 Ca 0.00 0.17 0.05 0.00 -0.01 0.00 0.00 64.34 64.55 2jkt n VAL 104 Cb 0.30 -2.33 0.26 0.00 -0.91 0.00 0.00 33.84 31.15 2jkt n VAL 104 CO 0.00 0.00 0.00 0.49 -1.32 0.00 0.00 176.83 176.00 2jkt n PHE 105 N -4.57 0.00 -1.45 3.52 3.01 -0.41 -1.77 117.46 115.80 2jkt n PHE 105 Ca -0.12 0.00 0.07 0.00 1.01 0.00 0.00 57.45 58.41 2jkt n PHE 105 Cb 0.36 -0.26 0.11 0.00 -0.01 0.00 0.00 39.48 39.68 2jkt n PHE 105 CO 0.00 0.00 0.00 0.09 1.01 0.00 0.00 176.76 177.86 2jkt n ASN 106 N -1.26 1.62 -0.30 4.37 3.02 -0.47 -4.86 115.26 117.38 2jkt n ASN 106 Ca 0.05 -2.87 0.23 0.00 -0.03 0.00 0.00 54.58 51.96 2jkt n ASN 106 Cb 0.08 -0.38 0.54 0.00 -0.61 0.00 0.00 39.78 39.41 2jkt n ASN 106 CO 0.00 0.00 0.00 2.19 -2.62 0.00 0.00 177.26 176.83 2jkt h PHE 107 N 0.19 0.54 0.00 3.10 -5.15 -1.30 0.15 116.94 114.48 2jkt h PHE 107 Ca -0.01 0.02 -0.06 0.00 -0.20 0.00 0.00 57.97 57.71 2jkt h PHE 107 Cb 1.15 -0.16 -0.01 0.00 0.22 0.00 0.00 35.95 37.15 2jkt h PHE 107 CO 0.14 0.07 -0.31 0.10 -2.00 0.00 0.00 178.31 176.31 2jkt h TYR 108 N 0.35 0.00 0.00 6.09 -0.00 -1.89 -3.06 116.97 118.46 2jkt h TYR 108 Ca 0.56 0.00 0.00 0.00 0.00 0.00 0.00 58.73 59.29 2jkt h TYR 108 Cb 1.51 0.00 0.00 0.00 0.00 0.00 0.00 36.73 38.24 2jkt h TYR 108 CO -0.00 0.31 -1.35 0.36 -0.00 0.00 0.00 178.16 177.47 2jkt n LYS 109 N -3.69 0.31 -0.32 0.10 2.85 0.47 -3.88 118.16 113.99 2jkt n LYS 109 Ca -0.01 -0.07 0.10 0.00 -1.05 0.00 0.00 58.31 57.28 2jkt n LYS 109 Cb 0.42 -1.54 0.27 0.00 -0.65 0.00 0.00 35.03 33.53 2jkt n LYS 109 CO 0.00 0.00 0.00 0.28 -0.05 0.00 0.00 177.40 177.63 2jkt h VAL 110 N 0.00 0.72 -0.31 0.58 2.07 -1.29 -1.71 116.25 116.31 2jkt h VAL 110 Ca 0.00 -0.24 -0.02 0.00 0.82 0.00 0.00 66.70 67.26 2jkt h VAL 110 Cb 0.74 -0.04 -0.02 0.00 -1.52 0.00 0.00 31.29 30.46 2jkt h VAL 110 CO 0.00 0.13 0.10 1.88 0.02 0.00 0.00 177.57 179.70 2jkt h TYR 111 N 0.70 0.42 0.00 1.57 -1.99 -1.67 -1.94 116.97 114.07 2jkt h TYR 111 Ca 0.52 -0.01 0.00 0.00 2.00 0.00 0.00 58.73 61.23 2jkt h TYR 111 Cb 0.76 -0.13 0.00 0.00 2.00 0.00 0.00 36.73 39.35 2jkt h TYR 111 CO -0.05 0.35 0.00 1.79 -0.00 0.00 0.00 178.16 180.25 2jkt h THR 112 N 0.43 0.00 0.02 -2.88 1.35 -1.50 -1.46 112.91 108.87 2jkt h THR 112 Ca 0.11 -0.84 -0.00 0.00 -0.55 0.00 0.00 66.41 65.13 2jkt h THR 112 Cb 0.12 1.83 0.00 0.00 -1.73 0.00 0.00 68.15 68.37 2jkt h THR 112 CO -0.01 0.00 -0.01 0.58 -0.25 0.00 0.00 175.52 175.83 2jkt h VAL 113 N 0.00 1.48 -0.23 6.82 2.07 -1.29 -3.08 116.25 122.02 2jkt h VAL 113 Ca 0.00 -1.85 0.06 0.00 0.82 0.00 0.00 66.70 65.73 2jkt h VAL 113 Cb 0.88 2.67 -0.07 0.00 -1.52 0.00 0.00 31.29 33.25 2jkt h VAL 113 CO 0.00 0.45 -0.21 0.58 0.02 0.00 0.00 177.57 178.42 2jkt h VAL 114 N -0.87 0.46 0.00 2.57 2.07 -1.26 -1.10 116.25 118.12 2jkt h VAL 114 Ca -0.00 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.52 2jkt h VAL 114 Cb 0.76 0.46 -0.00 0.00 -1.52 0.00 0.00 31.29 30.99 2jkt h VAL 114 CO 0.00 0.00 -0.00 0.44 0.02 0.00 0.00 177.57 178.03 2jkt h ASP 115 N -0.21 0.00 0.71 0.57 3.45 -1.40 -0.37 116.42 119.17 2jkt h ASP 115 Ca 0.13 0.00 -0.16 0.00 0.43 0.00 0.00 57.03 57.44 2jkt h ASP 115 Cb 0.42 0.00 -0.02 0.00 -0.56 0.00 0.00 39.33 39.16 2jkt h ASP 115 CO -0.35 0.00 -0.74 -0.08 -1.57 0.00 0.00 179.24 176.50 2jkt h GLU 116 N 0.00 0.02 -0.01 3.56 4.57 -1.12 -3.34 114.58 118.26 2jkt h GLU 116 Ca -0.00 -0.02 0.00 0.00 -1.18 0.00 0.00 59.36 58.16 2jkt h GLU 116 Cb 0.41 0.01 0.00 0.00 -0.16 0.00 0.00 28.75 29.00 2jkt h GLU 116 CO 0.00 0.75 -0.28 -1.33 -1.18 0.00 0.00 179.01 176.98 2jkt n MET 117 N -3.67 1.60 -3.68 1.92 2.81 -0.50 -3.17 117.12 112.43 2jkt n MET 117 Ca -0.01 -0.97 -0.14 0.00 -1.81 0.00 0.00 57.70 54.77 2jkt n MET 117 Cb 0.72 -1.30 -0.08 0.00 -0.71 0.00 0.00 33.22 31.84 2jkt n MET 117 CO 0.00 0.00 0.00 -0.06 1.51 0.00 0.00 175.97 177.42 2jkt s PHE 118 N -1.85 -0.57 -0.25 2.03 0.40 -0.27 -2.13 117.98 115.34 2jkt s PHE 118 Ca 0.15 1.35 -0.21 0.00 -0.60 0.00 0.00 56.93 57.62 2jkt s PHE 118 Cb 0.14 0.21 0.07 0.00 0.51 0.00 0.00 43.02 43.95 2jkt s PHE 118 CO 0.38 -0.32 0.67 -1.17 0.70 0.00 0.00 175.22 175.47 2jkt s LEU 119 N 0.06 -0.63 -1.42 -0.37 2.96 -0.38 -4.03 118.68 114.87 2jkt s LEU 119 Ca -0.02 1.37 -0.01 0.00 -0.22 0.00 0.00 54.13 55.26 2jkt s LEU 119 Cb -0.04 2.29 0.00 0.00 0.50 0.00 0.00 46.19 48.94 2jkt s LEU 119 CO 0.02 -0.23 0.06 0.00 -1.32 0.00 0.00 176.35 174.87 2jkt n ALA 120 N 3.09 -0.73 0.00 5.97 0.00 -1.26 -1.76 120.51 125.82 2jkt n ALA 120 Ca -0.15 0.14 0.00 0.00 0.00 0.00 0.00 53.44 53.43 2jkt n ALA 120 Cb 0.56 -2.01 0.00 0.00 0.00 0.00 0.00 19.45 18.00 2jkt n ALA 120 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2jkt n GLY 121 N -0.96 3.11 3.89 0.00 0.00 -1.26 -4.95 105.19 105.03 2jkt n GLY 121 Ca -0.18 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.60 2jkt n GLY 121 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2jkt s GLU 122 N -0.36 3.19 0.45 1.61 0.41 -0.72 0.57 118.70 123.85 2jkt s GLU 122 Ca 0.00 -0.83 -0.23 0.00 -0.41 0.00 0.00 54.97 53.49 2jkt s GLU 122 Cb 0.00 -2.76 -0.09 0.00 -1.78 0.00 0.00 34.13 29.49 2jkt s GLU 122 CO 0.00 0.45 1.02 -0.89 -0.49 0.00 0.00 175.26 175.35 2jkt n ILE 123 N -0.96 2.65 0.00 -1.63 5.41 -1.26 -1.25 119.36 122.31 2jkt n ILE 123 Ca -0.08 -0.50 0.00 0.00 1.00 0.00 0.00 62.75 63.17 2jkt n ILE 123 Cb 0.56 -1.19 0.00 0.00 -0.71 0.00 0.00 39.64 38.30 2jkt n ILE 123 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 176.55 175.41 2jkt n ARG 124 N -0.06 0.00 -4.35 0.38 0.63 -0.90 -4.68 116.66 107.68 2jkt n ARG 124 Ca 0.10 0.00 -0.35 0.00 -0.92 0.00 0.00 57.85 56.68 2jkt n ARG 124 Cb 0.41 -0.04 -0.09 0.00 0.45 0.00 0.00 32.46 33.18 2jkt n ARG 124 CO 0.00 0.00 0.00 -1.21 -2.51 0.00 0.00 177.63 173.91 2jkt s GLU 125 N -0.81 3.05 -0.06 -0.14 0.41 -1.19 -4.96 118.70 114.99 2jkt s GLU 125 Ca 0.00 -0.40 0.07 0.00 -0.41 0.00 0.00 54.97 54.23 2jkt s GLU 125 Cb 0.00 -2.82 -0.11 0.00 -1.78 0.00 0.00 34.13 29.42 2jkt s GLU 125 CO 0.00 0.68 0.07 0.25 -0.49 0.00 0.00 175.26 175.77 2jkt n THR 126 N 2.22 0.38 -2.30 3.63 -2.24 -1.26 -4.63 114.28 110.09 2jkt n THR 126 Ca -0.19 -0.29 -0.42 0.00 -2.27 0.00 0.00 64.05 60.88 2jkt n THR 126 Cb 0.54 -0.47 -0.02 0.00 -2.10 0.00 0.00 70.33 68.27 2jkt n THR 126 CO 0.00 0.00 0.00 -0.55 -0.57 0.00 0.00 175.07 173.95 2jkt s SER 127 N -3.68 6.13 0.45 3.42 0.15 -1.26 -4.87 113.70 114.03 2jkt s SER 127 Ca -0.04 0.66 0.13 0.00 0.70 0.00 0.00 55.95 57.41 2jkt s SER 127 Cb 0.03 -2.54 1.04 0.00 -1.71 0.00 0.00 66.02 62.84 2jkt s SER 127 CO 0.33 -1.63 2.03 1.56 1.20 0.00 0.00 173.24 176.73 2jkt h GLN 128 N 11.42 0.35 -0.30 5.44 4.20 -1.94 -2.24 115.11 132.04 2jkt h GLN 128 Ca -0.28 -0.02 -0.05 0.00 0.06 0.00 0.00 58.65 58.35 2jkt h GLN 128 Cb 1.11 -0.08 -0.01 0.00 0.30 0.00 0.00 27.48 28.80 2jkt h GLN 128 CO 1.12 0.23 -0.02 1.15 -0.67 0.00 0.00 178.83 180.64 2jkt h THR 129 N 0.36 1.27 -0.20 -0.54 2.02 -2.00 -2.19 112.91 111.62 2jkt h THR 129 Ca 0.19 -1.00 -0.10 0.00 0.77 0.00 0.00 66.41 66.27 2jkt h THR 129 Cb 0.30 1.31 -0.00 0.00 -1.74 0.00 0.00 68.15 68.03 2jkt h THR 129 CO -0.05 0.32 -0.27 0.11 0.37 0.00 0.00 175.52 176.01 2jkt h LYS 130 N 0.34 0.54 -0.21 6.66 1.57 -1.89 -2.38 116.57 121.19 2jkt h LYS 130 Ca 0.08 -0.31 -0.02 0.00 -1.87 0.00 0.00 60.65 58.54 2jkt h LYS 130 Cb 0.48 0.02 -0.01 0.00 0.08 0.00 0.00 32.23 32.80 2jkt h LYS 130 CO 0.02 0.90 0.06 -0.24 -0.57 0.00 0.00 179.45 179.63 2jkt h VAL 131 N 0.21 1.10 -0.30 0.50 3.04 -1.37 -0.65 116.25 118.77 2jkt h VAL 131 Ca 0.02 -0.34 -0.17 0.00 -1.01 0.00 0.00 66.70 65.20 2jkt h VAL 131 Cb 0.84 0.88 -0.00 0.00 -2.01 0.00 0.00 31.29 30.99 2jkt h VAL 131 CO 0.06 0.12 -0.49 -0.07 -1.01 0.00 0.00 177.57 176.19 2jkt h LEU 132 N 0.30 0.91 -1.50 3.16 3.38 -1.41 -1.70 115.31 118.45 2jkt h LEU 132 Ca 0.07 -0.46 -0.00 0.00 0.09 0.00 0.00 57.88 57.58 2jkt h LEU 132 Cb 0.10 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 40.57 2jkt h LEU 132 CO -0.01 1.24 0.27 0.50 0.09 0.00 0.00 178.44 180.53 2jkt h LYS 133 N 0.66 0.60 0.10 1.13 3.64 -0.61 -1.82 116.57 120.27 2jkt h LYS 133 Ca 0.03 -0.05 -0.23 0.00 -1.27 0.00 0.00 60.65 59.14 2jkt h LYS 133 Cb 1.07 -0.13 -0.00 0.00 -0.41 0.00 0.00 32.23 32.76 2jkt h LYS 133 CO 0.11 0.43 -1.15 0.37 -2.27 0.00 0.00 179.45 176.94 2jkt h GLN 134 N 0.62 0.20 -0.76 1.90 5.75 -1.30 -2.81 115.11 118.71 2jkt h GLN 134 Ca 0.16 -0.35 0.21 0.00 -0.15 0.00 0.00 58.65 58.52 2jkt h GLN 134 Cb -0.02 0.13 -0.04 0.00 1.07 0.00 0.00 27.48 28.63 2jkt h GLN 134 CO -0.03 1.17 0.54 -0.07 -2.65 0.00 0.00 178.83 177.78 2jkt h LEU 135 N -0.46 0.11 0.00 -2.39 3.38 -1.21 0.22 115.31 114.96 2jkt h LEU 135 Ca -0.25 0.01 0.00 0.00 0.09 0.00 0.00 57.88 57.73 2jkt h LEU 135 Cb 1.62 -0.01 0.00 0.00 0.09 0.00 0.00 40.66 42.35 2jkt h LEU 135 CO 0.04 0.05 -0.88 0.18 0.09 0.00 0.00 178.44 177.92 2jkt n LEU 136 N -4.37 0.66 0.08 1.67 4.77 -0.69 -3.88 117.00 115.25 2jkt n LEU 136 Ca 0.15 0.13 -0.22 0.00 -0.03 0.00 0.00 56.01 56.04 2jkt n LEU 136 Cb 0.76 -0.13 -0.14 0.00 -2.33 0.00 0.00 43.42 41.58 2jkt n LEU 136 CO 0.36 -0.03 -0.04 -0.03 -1.33 0.00 0.00 177.39 176.32 2jkt h MET 137 N 0.00 0.44 0.00 3.23 4.05 -0.72 -3.38 114.93 118.55 2jkt h MET 137 Ca 0.00 -0.69 -0.30 0.00 -0.28 0.00 0.00 59.70 58.43 2jkt h MET 137 Cb 0.78 0.25 0.17 0.00 -0.80 0.00 0.00 31.60 31.99 2jkt h MET 137 CO 0.00 1.32 -0.07 1.28 0.23 0.00 0.00 176.91 179.67 2jkt n LEU 138 N -3.96 0.00 0.00 3.39 4.77 -0.57 -2.96 117.00 117.68 2jkt n LEU 138 Ca -0.14 -0.76 0.00 0.00 -0.03 0.00 0.00 56.01 55.08 2jkt n LEU 138 Cb 0.92 -0.79 0.00 0.00 -2.33 0.00 0.00 43.42 41.23 2jkt n LEU 138 CO 0.54 -2.38 0.00 1.67 -1.33 0.00 0.00 177.39 175.89 2jkt n GLN 139 N -4.77 0.00 0.00 3.23 -0.06 -1.26 -4.28 117.38 110.24 2jkt n GLN 139 Ca 0.11 0.00 0.13 0.00 -2.00 0.00 0.00 57.00 55.24 2jkt n GLN 139 Cb 0.47 -0.78 0.27 0.00 -4.06 0.00 0.00 30.24 26.14 2jkt n GLN 139 CO 0.00 0.00 0.00 -1.13 -0.20 0.00 0.00 177.06 175.73 2jkt n SER 140 N 0.60 2.40 -4.79 1.69 3.41 -1.15 -4.94 113.62 110.84 2jkt n SER 140 Ca 0.00 -1.80 -0.39 0.00 -0.26 0.00 0.00 58.87 56.42 2jkt n SER 140 Cb 0.00 0.00 -0.06 0.00 -0.26 0.00 0.00 64.21 63.89 2jkt n SER 140 CO 0.00 0.00 0.00 -0.76 -0.16 0.00 0.00 175.04 174.12 2jkt s LEU 141 N -2.00 4.53 0.00 1.04 1.43 -1.25 -5.12 118.68 117.31 2jkt s LEU 141 Ca 0.32 1.40 0.00 0.00 -1.03 0.00 0.00 54.13 54.82 2jkt s LEU 141 Cb 0.20 -3.07 0.00 0.00 0.03 0.00 0.00 46.19 43.36 2jkt s LEU 141 CO 0.32 0.21 0.49 1.21 0.23 0.00 0.00 176.35 178.81