#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2jkr s ILE 2 N 0.00 5.02 -0.10 1.12 1.01 0.20 -1.19 121.20 127.27 2jkr s ILE 2 Ca 0.00 1.17 -0.23 0.00 0.00 0.00 0.00 60.65 61.59 2jkr s ILE 2 Cb 0.00 -3.94 -0.28 0.00 0.01 0.00 0.00 42.46 38.25 2jkr s ILE 2 CO 0.00 0.10 0.75 0.03 0.00 0.00 0.00 174.94 175.82 2jkr h ARG 3 N 7.53 0.17 -3.42 2.79 2.47 -0.73 -3.38 114.38 119.81 2jkr h ARG 3 Ca -0.31 -0.29 -0.02 0.00 -1.26 0.00 0.00 59.98 58.10 2jkr h ARG 3 Cb 1.14 0.11 -0.08 0.00 -1.65 0.00 0.00 29.97 29.49 2jkr h ARG 3 CO 0.77 1.14 -0.00 -0.59 0.56 0.00 0.00 179.97 181.85 2jkr s PHE 4 N -2.36 0.12 -0.08 3.04 -0.12 -1.22 -1.55 117.98 115.81 2jkr s PHE 4 Ca -0.18 -0.50 0.02 0.00 -0.05 0.00 0.00 56.93 56.22 2jkr s PHE 4 Cb 0.01 0.36 0.02 0.00 -0.63 0.00 0.00 43.02 42.77 2jkr s PHE 4 CO 0.76 -1.04 -0.12 0.42 -0.05 0.00 0.00 175.22 175.19 2jkr s ILE 5 N -3.96 1.20 0.11 -4.49 1.01 -0.25 -1.64 121.20 113.19 2jkr s ILE 5 Ca 0.17 -0.49 0.09 0.00 0.00 0.00 0.00 60.65 60.42 2jkr s ILE 5 Cb -0.02 -1.12 -0.04 0.00 0.01 0.00 0.00 42.46 41.29 2jkr s ILE 5 CO 0.06 0.38 -0.18 -0.76 0.00 0.00 0.00 174.94 174.43 2jkr s LEU 6 N 0.89 2.69 -0.31 2.97 1.02 0.38 -2.27 118.68 124.04 2jkr s LEU 6 Ca -0.10 -0.56 -0.01 0.00 0.02 0.00 0.00 54.13 53.48 2jkr s LEU 6 Cb -0.15 -1.54 0.10 0.00 0.02 0.00 0.00 46.19 44.63 2jkr s LEU 6 CO 0.01 0.18 0.11 -0.63 0.02 0.00 0.00 176.35 176.04 2jkr s ILE 7 N -1.13 0.74 0.09 -0.59 1.01 -0.65 -0.94 121.20 119.71 2jkr s ILE 7 Ca 0.18 -1.36 0.05 0.00 0.00 0.00 0.00 60.65 59.52 2jkr s ILE 7 Cb -0.11 -1.56 -0.03 0.00 0.01 0.00 0.00 42.46 40.77 2jkr s ILE 7 CO 0.10 -0.70 -0.14 0.00 0.00 0.00 0.00 174.94 174.20 2jkr s GLN 8 N 1.62 0.88 0.76 2.79 -2.07 -0.82 0.28 119.66 123.10 2jkr s GLN 8 Ca 0.10 -1.04 -0.06 0.00 -1.82 0.00 0.00 55.36 52.54 2jkr s GLN 8 Cb -0.17 -0.84 0.16 0.00 -1.09 0.00 0.00 33.01 31.07 2jkr s GLN 8 CO -0.25 0.18 1.04 0.27 -1.32 0.00 0.00 175.29 175.21 2jkr n ASN 9 N 1.04 0.80 0.21 12.60 0.23 -1.04 -0.44 115.26 128.66 2jkr n ASN 9 Ca -0.19 -1.81 0.14 0.00 -0.53 0.00 0.00 54.58 52.18 2jkr n ASN 9 Cb 0.55 -0.73 0.76 0.00 -2.08 0.00 0.00 39.78 38.27 2jkr n ASN 9 CO 0.00 0.00 0.00 0.03 -0.93 0.00 0.00 177.26 176.36 2jkr h ARG 10 N 0.00 0.00 0.00 -3.83 3.08 -1.67 0.23 114.38 112.18 2jkr h ARG 10 Ca -0.34 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.71 2jkr h ARG 10 Cb 1.12 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.17 2jkr h ARG 10 CO 0.31 0.00 -1.39 0.00 -1.07 0.00 0.00 179.97 177.82 2jkr n ALA 11 N -1.86 3.88 -0.09 0.04 0.00 -1.26 -4.99 120.51 116.23 2jkr n ALA 11 Ca -0.02 -0.55 0.00 0.00 0.00 0.00 0.00 53.44 52.87 2jkr n ALA 11 Cb 0.04 -0.74 0.00 0.00 0.00 0.00 0.00 19.45 18.76 2jkr n ALA 11 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2jkr n GLY 12 N 1.41 0.94 3.65 0.00 0.00 0.79 -5.04 105.19 106.94 2jkr n GLY 12 Ca 0.01 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.60 2jkr n GLY 12 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2jkr s LYS 13 N -0.91 4.01 0.22 1.61 -0.14 -1.26 -4.77 119.74 118.49 2jkr s LYS 13 Ca 0.00 1.93 -0.30 0.00 -1.36 0.00 0.00 55.97 56.24 2jkr s LYS 13 Cb 0.00 -4.00 -0.09 0.00 -1.68 0.00 0.00 37.83 32.07 2jkr s LYS 13 CO 0.00 -1.04 1.19 0.99 -0.76 0.00 0.00 175.35 175.73 2jkr s THR 14 N 4.56 3.46 0.00 2.17 2.01 -1.26 -2.50 115.64 124.08 2jkr s THR 14 Ca 0.72 1.29 0.00 0.00 0.31 0.00 0.00 61.69 64.01 2jkr s THR 14 Cb -0.29 -3.82 0.00 0.00 0.01 0.00 0.00 72.50 68.40 2jkr s THR 14 CO 0.28 0.24 0.36 0.54 -0.69 0.00 0.00 174.62 175.35 2jkr n ARG 15 N 2.09 -0.47 -3.64 4.92 1.74 0.14 -4.97 116.66 116.47 2jkr n ARG 15 Ca 0.03 -0.38 -0.06 0.00 -0.77 0.00 0.00 57.85 56.67 2jkr n ARG 15 Cb 0.44 -0.82 -0.07 0.00 -1.02 0.00 0.00 32.46 30.99 2jkr n ARG 15 CO 0.00 0.00 0.00 -1.17 -1.52 0.00 0.00 177.63 174.94 2jkr s LEU 16 N -0.04 -0.39 -0.38 0.55 2.96 -1.18 -4.81 118.68 115.38 2jkr s LEU 16 Ca 0.00 0.72 0.05 0.00 -0.22 0.00 0.00 54.13 54.68 2jkr s LEU 16 Cb 0.00 1.71 0.16 0.00 0.50 0.00 0.00 46.19 48.56 2jkr s LEU 16 CO 0.00 -0.12 0.46 0.00 -1.32 0.00 0.00 176.35 175.37 2jkr s ALA 17 N 0.48 -1.11 -0.33 5.97 0.00 -1.26 -1.64 121.76 123.87 2jkr s ALA 17 Ca 0.01 -0.53 -0.19 0.00 0.00 0.00 0.00 51.96 51.24 2jkr s ALA 17 Cb -0.05 -2.28 -0.01 0.00 0.00 0.00 0.00 23.12 20.78 2jkr s ALA 17 CO -0.10 -2.15 0.59 0.21 0.00 0.00 0.00 175.76 174.31 2jkr s LYS 18 N 1.61 3.77 -0.05 0.00 2.47 -0.96 -4.97 119.74 121.61 2jkr s LYS 18 Ca 0.16 0.09 -0.03 0.00 -1.56 0.00 0.00 55.97 54.64 2jkr s LYS 18 Cb -0.11 -3.77 -0.04 0.00 -1.46 0.00 0.00 37.83 32.45 2jkr s LYS 18 CO -0.06 -0.62 0.11 -1.58 0.16 0.00 0.00 175.35 173.36 2jkr s TRP 19 N 2.56 3.42 -0.06 4.03 0.52 -1.26 -1.09 118.94 127.05 2jkr s TRP 19 Ca 0.23 0.33 0.09 0.00 0.02 0.00 0.00 56.10 56.77 2jkr s TRP 19 Cb -0.15 -1.82 0.14 0.00 -1.15 0.00 0.00 33.47 30.49 2jkr s TRP 19 CO 0.13 0.62 1.03 0.66 0.02 0.00 0.00 176.95 179.40 2jkr n TYR 20 N 1.48 0.00 -3.77 -1.98 4.02 -0.59 -5.00 117.16 111.31 2jkr n TYR 20 Ca -0.15 -0.61 -0.10 0.00 -0.01 0.00 0.00 57.90 57.03 2jkr n TYR 20 Cb 0.53 -0.09 -0.06 0.00 -0.02 0.00 0.00 39.34 39.70 2jkr n TYR 20 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 2jkr s MET 21 N -1.64 0.90 -0.17 -0.72 0.23 -1.25 -4.78 119.30 111.86 2jkr s MET 21 Ca 0.15 -0.79 -0.29 0.00 -1.03 0.00 0.00 55.69 53.73 2jkr s MET 21 Cb 0.14 0.38 -0.02 0.00 -1.53 0.00 0.00 34.83 33.80 2jkr s MET 21 CO 0.01 -0.31 1.33 -0.65 -2.03 0.00 0.00 175.02 173.38 2jkr s GLN 22 N -3.57 4.16 0.09 3.16 -0.21 -1.26 -5.00 119.66 117.02 2jkr s GLN 22 Ca 0.02 1.67 0.05 0.00 0.02 0.00 0.00 55.36 57.13 2jkr s GLN 22 Cb 0.03 -3.82 -0.03 0.00 1.00 0.00 0.00 33.01 30.18 2jkr s GLN 22 CO -0.10 -0.81 -0.13 -0.06 -2.12 0.00 0.00 175.29 172.07 2jkr s PHE 23 N 3.77 1.22 0.88 0.91 0.40 -1.26 -5.12 117.98 118.77 2jkr s PHE 23 Ca 0.58 -0.51 -0.13 0.00 -0.60 0.00 0.00 56.93 56.27 2jkr s PHE 23 Cb -0.23 -0.67 0.12 0.00 0.51 0.00 0.00 43.02 42.76 2jkr s PHE 23 CO 0.18 0.06 1.18 -0.51 0.70 0.00 0.00 175.22 176.83 2jkr s ASP 24 N -2.00 3.81 0.10 1.36 1.01 -1.26 -4.83 116.67 114.87 2jkr s ASP 24 Ca 0.01 0.78 -0.18 0.00 0.71 0.00 0.00 52.55 53.88 2jkr s ASP 24 Cb -0.08 -1.24 -0.06 0.00 1.01 0.00 0.00 42.92 42.55 2jkr s ASP 24 CO 0.02 -2.34 1.60 0.44 0.21 0.00 0.00 175.17 175.09 2jkr h ASP 25 N -1.36 0.44 -0.16 0.27 3.32 -2.01 0.48 116.42 117.39 2jkr h ASP 25 Ca -0.48 -0.23 0.05 0.00 0.02 0.00 0.00 57.03 56.39 2jkr h ASP 25 Cb 1.32 -0.12 -0.01 0.00 0.22 0.00 0.00 39.33 40.75 2jkr h ASP 25 CO 0.60 0.56 0.13 0.44 -1.72 0.00 0.00 179.24 179.24 2jkr h ASP 26 N 0.30 0.00 0.00 6.45 5.19 -1.99 0.49 116.42 126.85 2jkr h ASP 26 Ca 0.09 0.00 -0.00 0.00 -0.62 0.00 0.00 57.03 56.50 2jkr h ASP 26 Cb 0.29 0.00 -0.00 0.00 0.18 0.00 0.00 39.33 39.80 2jkr h ASP 26 CO 0.00 0.00 -0.00 -0.33 -3.12 0.00 0.00 179.24 175.79 2jkr h GLU 27 N 0.00 0.00 -0.97 3.56 5.08 -1.85 -3.01 114.58 117.40 2jkr h GLU 27 Ca 0.08 0.00 0.21 0.00 -1.00 0.00 0.00 59.36 58.65 2jkr h GLU 27 Cb 0.33 0.00 -0.08 0.00 0.50 0.00 0.00 28.75 29.50 2jkr h GLU 27 CO -0.00 0.67 0.62 -0.22 -1.00 0.00 0.00 179.01 179.08 2jkr h LYS 28 N -1.00 0.51 0.55 2.33 1.63 -0.31 0.17 116.57 120.45 2jkr h LYS 28 Ca -0.00 -0.03 -0.03 0.00 -0.85 0.00 0.00 60.65 59.74 2jkr h LYS 28 Cb 0.67 -0.12 0.01 0.00 -0.60 0.00 0.00 32.23 32.19 2jkr h LYS 28 CO -0.00 0.34 -0.26 0.37 -3.45 0.00 0.00 179.45 176.44 2jkr h GLN 29 N 0.53 -0.71 -0.96 1.90 5.75 -1.02 -2.06 115.11 118.53 2jkr h GLN 29 Ca 0.53 0.05 0.17 0.00 -0.15 0.00 0.00 58.65 59.24 2jkr h GLN 29 Cb 1.14 0.16 -0.09 0.00 1.07 0.00 0.00 27.48 29.77 2jkr h GLN 29 CO -0.26 -0.46 0.61 -0.22 -2.65 0.00 0.00 178.83 175.84 2jkr h LYS 30 N -1.18 0.71 0.22 1.69 3.64 -1.18 -0.86 116.57 119.62 2jkr h LYS 30 Ca -0.08 -0.04 -0.01 0.00 -1.27 0.00 0.00 60.65 59.25 2jkr h LYS 30 Cb 0.58 -0.16 -0.00 0.00 -0.41 0.00 0.00 32.23 32.24 2jkr h LYS 30 CO 0.12 0.47 -0.13 1.25 -2.27 0.00 0.00 179.45 178.90 2jkr h LEU 31 N 0.73 -0.31 -1.14 5.20 5.85 -0.67 -0.50 115.31 124.47 2jkr h LEU 31 Ca 0.51 0.02 0.06 0.00 0.84 0.00 0.00 57.88 59.31 2jkr h LEU 31 Cb 0.81 0.09 -0.06 0.00 0.37 0.00 0.00 40.66 41.87 2jkr h LEU 31 CO -0.27 -0.21 0.59 0.40 -0.34 0.00 0.00 178.44 178.61 2jkr h ILE 32 N -0.33 1.07 -0.45 4.05 2.04 -0.45 0.10 117.51 123.53 2jkr h ILE 32 Ca -0.02 -0.36 -0.03 0.00 1.00 0.00 0.00 64.86 65.45 2jkr h ILE 32 Cb 0.27 -0.06 -0.02 0.00 -0.74 0.00 0.00 36.82 36.27 2jkr h ILE 32 CO 0.03 0.19 0.17 -0.33 0.00 0.00 0.00 178.15 178.21 2jkr h GLU 33 N 1.04 0.69 -0.21 2.37 5.08 -0.88 -2.76 114.58 119.90 2jkr h GLU 33 Ca 0.39 -0.13 -0.02 0.00 -1.00 0.00 0.00 59.36 58.60 2jkr h GLU 33 Cb 0.19 -0.11 -0.01 0.00 0.50 0.00 0.00 28.75 29.32 2jkr h GLU 33 CO -0.14 0.63 0.04 0.93 -1.00 0.00 0.00 179.01 179.47 2jkr h GLU 34 N 0.59 0.35 -0.18 2.33 5.08 -0.34 -0.68 114.58 121.73 2jkr h GLU 34 Ca 0.15 -0.09 0.04 0.00 -1.00 0.00 0.00 59.36 58.46 2jkr h GLU 34 Cb 0.21 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.41 2jkr h GLU 34 CO -0.01 0.48 0.13 0.28 -1.00 0.00 0.00 179.01 178.89 2jkr h VAL 35 N 0.15 0.94 0.63 3.13 2.07 -1.01 -1.31 116.25 120.85 2jkr h VAL 35 Ca 0.06 -0.02 -0.03 0.00 0.82 0.00 0.00 66.70 67.53 2jkr h VAL 35 Cb 0.30 0.88 0.01 0.00 -1.52 0.00 0.00 31.29 30.95 2jkr h VAL 35 CO 0.00 0.01 -0.30 -0.74 0.02 0.00 0.00 177.57 176.56 2jkr h HIS 36 N 0.06 -0.79 -0.09 1.57 -0.00 -1.16 -2.26 115.15 112.48 2jkr h HIS 36 Ca 0.08 -0.02 0.03 0.00 -0.00 0.00 0.00 60.37 60.46 2jkr h HIS 36 Cb 0.26 0.26 -0.00 0.00 -0.00 0.00 0.00 27.41 27.93 2jkr h HIS 36 CO -0.00 -0.49 0.55 0.00 -0.00 0.00 0.00 177.93 177.99 2jkr h ALA 37 N -1.21 1.65 0.00 5.26 0.00 -0.04 -1.62 119.26 123.30 2jkr h ALA 37 Ca -0.09 -0.00 -0.34 0.00 0.00 0.00 0.00 54.91 54.48 2jkr h ALA 37 Cb 0.66 0.01 -0.05 0.00 0.00 0.00 0.00 17.79 18.40 2jkr h ALA 37 CO 0.14 -0.59 -2.12 0.28 0.00 0.00 0.00 179.25 176.96 2jkr n VAL 38 N -2.89 1.51 -0.13 0.00 0.31 -0.73 -4.42 118.33 111.97 2jkr n VAL 38 Ca 0.01 -0.24 -0.12 0.00 -0.01 0.00 0.00 64.34 63.97 2jkr n VAL 38 Cb 0.61 -2.00 -0.01 0.00 -0.91 0.00 0.00 33.84 31.53 2jkr n VAL 38 CO 0.00 0.00 0.00 0.58 -1.32 0.00 0.00 176.83 176.09 2jkr h VAL 39 N -0.99 1.27 0.00 2.52 2.07 -1.16 -3.29 116.25 116.67 2jkr h VAL 39 Ca -0.51 -1.50 -0.05 0.00 0.82 0.00 0.00 66.70 65.45 2jkr h VAL 39 Cb 1.44 1.30 -0.01 0.00 -1.52 0.00 0.00 31.29 32.50 2jkr h VAL 39 CO -0.31 0.51 -0.25 0.00 0.02 0.00 0.00 177.57 177.54 2jkr h THR 40 N 0.79 0.74 -0.15 2.57 1.03 -1.52 -2.66 112.91 113.72 2jkr h THR 40 Ca 0.08 -1.05 0.00 0.00 -0.01 0.00 0.00 66.41 65.43 2jkr h THR 40 Cb 0.92 1.66 0.00 0.00 -1.07 0.00 0.00 68.15 69.66 2jkr h THR 40 CO 0.09 0.24 0.00 0.55 -0.01 0.00 0.00 175.52 176.39 2jkr n VAL 41 N -3.61 0.19 -3.65 0.00 3.14 -1.24 -4.88 118.33 108.28 2jkr n VAL 41 Ca -0.01 -0.36 -0.36 0.00 -2.96 0.00 0.00 64.34 60.66 2jkr n VAL 41 Cb 0.38 0.44 -0.08 0.00 -1.06 0.00 0.00 33.84 33.52 2jkr n VAL 41 CO 0.00 0.00 0.00 -0.13 -6.46 0.00 0.00 176.83 170.24 2jkr s ARG 42 N -1.81 4.16 -0.57 1.45 0.52 -1.01 -5.02 118.95 116.67 2jkr s ARG 42 Ca 0.33 -0.16 0.01 0.00 -0.52 0.00 0.00 55.73 55.39 2jkr s ARG 42 Cb 0.18 -3.46 0.45 0.00 0.52 0.00 0.00 34.95 32.64 2jkr s ARG 42 CO 0.28 0.20 1.80 -0.40 0.02 0.00 0.00 175.30 177.19 2jkr n ASP 43 N 3.82 6.91 0.00 0.23 5.68 -1.26 -4.94 116.55 127.00 2jkr n ASP 43 Ca -0.14 -3.78 0.00 0.00 -0.50 0.00 0.00 54.79 50.36 2jkr n ASP 43 Cb 0.52 -0.80 0.00 0.00 -1.14 0.00 0.00 41.12 39.69 2jkr n ASP 43 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 2jkr n ALA 44 N -0.84 0.00 0.13 2.12 0.00 -1.26 -4.28 120.51 116.38 2jkr n ALA 44 Ca 0.57 0.00 0.02 0.00 0.00 0.00 0.00 53.44 54.03 2jkr n ALA 44 Cb 0.72 -0.24 0.01 0.00 0.00 0.00 0.00 19.45 19.94 2jkr n ALA 44 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 177.50 177.28 2jkr h LYS 45 N 0.00 0.00 0.00 0.00 3.64 -2.03 -3.45 116.57 114.74 2jkr h LYS 45 Ca 0.00 0.00 -0.07 0.00 -1.27 0.00 0.00 60.65 59.31 2jkr h LYS 45 Cb 0.00 0.00 0.03 0.00 -0.41 0.00 0.00 32.23 31.85 2jkr h LYS 45 CO 0.00 0.52 0.05 0.72 -2.27 0.00 0.00 179.45 178.48 2jkr n HIS 46 N -3.22 -3.70 -4.32 1.91 8.25 -1.26 -5.11 115.22 107.77 2jkr n HIS 46 Ca 0.02 -0.19 -0.25 0.00 -0.26 0.00 0.00 57.72 57.04 2jkr n HIS 46 Cb 0.75 -0.18 -0.08 0.00 1.12 0.00 0.00 29.99 31.59 2jkr n HIS 46 CO 0.00 0.00 0.00 -0.08 0.64 0.00 0.00 176.34 176.90 2jkr s THR 47 N -1.44 2.55 -1.31 1.59 -1.32 -1.26 -4.97 115.64 109.48 2jkr s THR 47 Ca 0.13 -1.92 0.00 0.00 -1.21 0.00 0.00 61.69 58.69 2jkr s THR 47 Cb -0.01 -2.85 0.01 0.00 -1.51 0.00 0.00 72.50 68.15 2jkr s THR 47 CO 0.09 -0.15 0.67 0.59 -2.21 0.00 0.00 174.62 173.61 2jkr n ASN 48 N -1.00 0.75 -4.05 8.08 3.02 -1.26 -4.77 115.26 116.01 2jkr n ASN 48 Ca -0.04 -2.01 -0.20 0.00 -0.03 0.00 0.00 54.58 52.31 2jkr n ASN 48 Cb 0.63 -0.35 -0.15 0.00 -0.61 0.00 0.00 39.78 39.31 2jkr n ASN 48 CO 0.00 0.00 0.00 -0.36 -2.62 0.00 0.00 177.26 174.28 2jkr s PHE 49 N -1.33 0.96 -0.04 3.10 0.40 -1.26 -2.70 117.98 117.12 2jkr s PHE 49 Ca 0.01 -0.18 -0.02 0.00 -0.60 0.00 0.00 56.93 56.13 2jkr s PHE 49 Cb 0.00 -0.62 0.02 0.00 0.51 0.00 0.00 43.02 42.94 2jkr s PHE 49 CO 0.00 -0.02 0.09 0.14 0.70 0.00 0.00 175.22 176.13 2jkr s VAL 50 N -0.26 -0.03 0.02 -0.44 -7.23 -0.96 -4.97 120.40 106.52 2jkr s VAL 50 Ca 0.04 0.10 -0.36 0.00 -1.81 0.00 0.00 61.98 59.94 2jkr s VAL 50 Cb -0.04 -0.14 -0.15 0.00 0.56 0.00 0.00 36.38 36.60 2jkr s VAL 50 CO -0.00 0.04 1.52 -0.62 -0.31 0.00 0.00 175.10 175.73 2jkr n GLU 51 N 3.62 1.47 -3.62 4.82 1.02 -1.26 -0.73 120.64 125.96 2jkr n GLU 51 Ca -0.20 0.53 -0.28 0.00 -0.02 0.00 0.00 57.16 57.20 2jkr n GLU 51 Cb 0.55 -2.23 -0.16 0.00 -0.02 0.00 0.00 31.44 29.58 2jkr n GLU 51 CO 0.00 0.00 0.00 0.12 1.18 0.00 0.00 177.13 178.43 2jkr s PHE 52 N 1.49 0.50 0.00 -0.32 5.36 0.07 -4.86 117.98 120.22 2jkr s PHE 52 Ca 0.87 -0.71 0.00 0.00 -0.96 0.00 0.00 56.93 56.13 2jkr s PHE 52 Cb -0.89 -0.90 0.00 0.00 -0.34 0.00 0.00 43.02 40.89 2jkr s PHE 52 CO 0.49 -0.66 0.00 0.54 -1.46 0.00 0.00 175.22 174.13 2jkr n ARG 53 N 5.19 0.00 0.00 10.12 1.74 -1.26 -1.08 116.66 131.38 2jkr n ARG 53 Ca -0.07 0.00 0.15 0.00 -0.77 0.00 0.00 57.85 57.16 2jkr n ARG 53 Cb 0.46 0.00 0.69 0.00 -1.02 0.00 0.00 32.46 32.59 2jkr n ARG 53 CO 0.00 0.00 0.00 0.27 -1.52 0.00 0.00 177.63 176.38 2jkr n ASN 54 N 1.68 0.65 -0.71 0.55 6.94 -1.26 -4.86 115.26 118.24 2jkr n ASN 54 Ca 0.00 -1.01 0.00 0.00 -0.02 0.00 0.00 54.58 53.55 2jkr n ASN 54 Cb 0.00 -0.02 0.00 0.00 -2.36 0.00 0.00 39.78 37.40 2jkr n ASN 54 CO 0.00 0.00 0.00 0.49 -1.03 0.00 0.00 177.26 176.72 2jkr n PHE 55 N -0.61 -0.28 -4.21 -2.53 3.01 -0.24 -4.50 117.46 108.11 2jkr n PHE 55 Ca 0.19 0.00 -0.12 0.00 1.01 0.00 0.00 57.45 58.53 2jkr n PHE 55 Cb 0.25 0.00 -0.10 0.00 -0.01 0.00 0.00 39.48 39.62 2jkr n PHE 55 CO 0.00 0.00 0.00 -1.59 1.01 0.00 0.00 176.76 176.18 2jkr s LYS 56 N 0.26 1.12 -0.16 -1.08 -2.85 -0.46 -0.75 119.74 115.82 2jkr s LYS 56 Ca 0.00 -1.56 0.00 0.00 -1.00 0.00 0.00 55.97 53.41 2jkr s LYS 56 Cb 0.00 0.04 0.03 0.00 -2.06 0.00 0.00 37.83 35.84 2jkr s LYS 56 CO 0.00 -0.27 -0.12 0.42 0.10 0.00 0.00 175.35 175.49 2jkr s ILE 57 N -3.93 1.48 0.24 3.79 1.01 0.09 -0.61 121.20 123.26 2jkr s ILE 57 Ca 0.30 -0.69 -0.25 0.00 0.00 0.00 0.00 60.65 60.01 2jkr s ILE 57 Cb 0.07 -1.47 -0.09 0.00 0.01 0.00 0.00 42.46 40.99 2jkr s ILE 57 CO 0.07 0.34 0.84 -0.63 0.00 0.00 0.00 174.94 175.56 2jkr s ILE 58 N 1.50 4.32 -0.20 2.92 -1.09 -0.12 -2.27 121.20 126.26 2jkr s ILE 58 Ca 0.03 1.71 -0.27 0.00 -2.23 0.00 0.00 60.65 59.89 2jkr s ILE 58 Cb -0.14 -4.07 0.08 0.00 -1.58 0.00 0.00 42.46 36.75 2jkr s ILE 58 CO -0.10 0.34 0.76 -0.72 -1.23 0.00 0.00 174.94 173.99 2jkr s TYR 59 N -1.38 -0.70 -0.02 3.97 -0.85 -1.10 -0.49 117.35 116.79 2jkr s TYR 59 Ca 0.42 1.55 0.01 0.00 -0.52 0.00 0.00 57.07 58.53 2jkr s TYR 59 Cb -0.21 0.33 0.01 0.00 0.38 0.00 0.00 41.96 42.47 2jkr s TYR 59 CO 0.25 -0.43 -0.03 0.50 -1.52 0.00 0.00 175.55 174.32 2jkr s ARG 60 N -0.17 0.50 0.33 -3.49 3.52 -1.03 -4.76 118.95 113.85 2jkr s ARG 60 Ca -0.03 -0.09 -0.26 0.00 -0.13 0.00 0.00 55.73 55.22 2jkr s ARG 60 Cb -0.03 -0.55 -0.10 0.00 -1.56 0.00 0.00 34.95 32.71 2jkr s ARG 60 CO 0.03 -0.01 0.97 0.50 -0.81 0.00 0.00 175.30 175.98 2jkr s ARG 61 N 0.49 4.53 -0.24 5.12 3.52 -1.26 -1.60 118.95 129.50 2jkr s ARG 61 Ca -0.05 1.40 -0.04 0.00 -0.13 0.00 0.00 55.73 56.90 2jkr s ARG 61 Cb -0.09 -2.80 0.09 0.00 -1.56 0.00 0.00 34.95 30.59 2jkr s ARG 61 CO -0.00 0.22 0.14 0.71 -0.81 0.00 0.00 175.30 175.55 2jkr s TYR 62 N -1.58 0.16 0.00 5.12 1.51 0.27 -4.95 117.35 117.88 2jkr s TYR 62 Ca 0.51 -0.54 0.00 0.00 -1.01 0.00 0.00 57.07 56.03 2jkr s TYR 62 Cb -0.20 -0.75 0.00 0.00 -0.11 0.00 0.00 41.96 40.90 2jkr s TYR 62 CO 0.26 -0.71 0.00 0.00 -1.11 0.00 0.00 175.55 173.99 2jkr n ALA 63 N 5.27 0.00 1.45 3.71 0.00 -1.26 -1.25 120.51 128.43 2jkr n ALA 63 Ca -0.06 0.00 0.10 0.00 0.00 0.00 0.00 53.44 53.48 2jkr n ALA 63 Cb 0.45 0.00 0.41 0.00 0.00 0.00 0.00 19.45 20.31 2jkr n ALA 63 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2jkr n GLY 64 N 0.00 -0.09 3.56 0.00 0.00 -1.26 -4.88 105.19 102.51 2jkr n GLY 64 Ca 0.00 -0.32 -0.35 0.00 0.00 0.00 0.00 46.02 45.34 2jkr n GLY 64 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 2jkr s LEU 65 N -1.54 3.64 -0.29 0.99 1.43 -0.38 -1.60 118.68 120.92 2jkr s LEU 65 Ca 0.30 -0.04 -0.17 0.00 -1.03 0.00 0.00 54.13 53.19 2jkr s LEU 65 Cb 0.16 -1.94 -0.02 0.00 0.03 0.00 0.00 46.19 44.42 2jkr s LEU 65 CO 0.24 0.10 0.47 -0.31 0.23 0.00 0.00 176.35 177.08 2jkr s TYR 66 N 0.83 3.23 -0.43 0.29 2.02 0.42 0.93 117.35 124.65 2jkr s TYR 66 Ca 0.03 0.43 -0.19 0.00 -0.37 0.00 0.00 57.07 56.97 2jkr s TYR 66 Cb -0.14 -2.74 0.02 0.00 -0.40 0.00 0.00 41.96 38.71 2jkr s TYR 66 CO 0.02 -0.34 0.57 -0.06 -1.57 0.00 0.00 175.55 174.17 2jkr s PHE 67 N 2.26 3.11 -0.12 2.71 0.40 -0.63 -1.95 117.98 123.76 2jkr s PHE 67 Ca 0.19 -0.16 -0.01 0.00 -0.60 0.00 0.00 56.93 56.34 2jkr s PHE 67 Cb -0.16 -3.18 -0.03 0.00 0.51 0.00 0.00 43.02 40.17 2jkr s PHE 67 CO 0.11 -0.80 -0.06 0.00 0.70 0.00 0.00 175.22 175.16 2jkr s ILE 69 N -0.11 2.04 -0.15 0.00 1.01 0.36 -0.47 121.20 123.88 2jkr s ILE 69 Ca 0.01 -1.19 -0.20 0.00 0.00 0.00 0.00 60.65 59.27 2jkr s ILE 69 Cb -0.13 -1.98 -0.03 0.00 0.01 0.00 0.00 42.46 40.32 2jkr s ILE 69 CO 0.03 0.29 0.60 0.00 0.00 0.00 0.00 174.94 175.86 2jkr s VAL 71 N 1.37 0.96 0.70 0.00 -7.23 0.22 -0.00 120.40 116.40 2jkr s VAL 71 Ca 0.29 -2.02 -0.17 0.00 -1.81 0.00 0.00 61.98 58.27 2jkr s VAL 71 Cb -0.16 -2.14 0.02 0.00 0.56 0.00 0.00 36.38 34.66 2jkr s VAL 71 CO 0.12 -0.49 1.27 0.47 -0.31 0.00 0.00 175.10 176.16 2jkr n ASP 72 N -0.30 1.78 -0.14 4.85 8.00 -0.33 -1.35 116.55 129.06 2jkr n ASP 72 Ca -0.07 0.76 -0.03 0.00 0.71 0.00 0.00 54.79 56.16 2jkr n ASP 72 Cb 0.63 -1.55 0.18 0.00 -0.02 0.00 0.00 41.12 40.37 2jkr n ASP 72 CO 0.00 0.00 0.00 0.58 -0.39 0.00 0.00 177.20 177.39 2jkr h VAL 73 N 0.09 1.23 0.00 2.53 2.07 -1.89 -1.99 116.25 118.29 2jkr h VAL 73 Ca -0.50 -0.81 0.00 0.00 0.82 0.00 0.00 66.70 66.21 2jkr h VAL 73 Cb 1.33 0.65 0.00 0.00 -1.52 0.00 0.00 31.29 31.74 2jkr h VAL 73 CO 0.51 0.31 0.00 -0.46 0.02 0.00 0.00 177.57 177.94 2jkr n ASN 74 N -4.28 0.94 -4.84 0.57 0.23 -1.26 -4.88 115.26 101.74 2jkr n ASN 74 Ca 0.04 -1.98 -0.34 0.00 -0.53 0.00 0.00 54.58 51.77 2jkr n ASN 74 Cb 0.22 -0.47 -0.06 0.00 -2.08 0.00 0.00 39.78 37.39 2jkr n ASN 74 CO 0.00 0.00 0.00 -1.81 -0.93 0.00 0.00 177.26 174.52 2jkr s ASP 75 N -0.06 6.84 -0.47 0.53 1.01 -0.75 -5.00 116.67 118.77 2jkr s ASP 75 Ca 0.00 1.18 -0.27 0.00 0.71 0.00 0.00 52.55 54.17 2jkr s ASP 75 Cb 0.00 -2.33 -0.03 0.00 1.01 0.00 0.00 42.92 41.57 2jkr s ASP 75 CO 0.00 -0.00 2.01 0.21 0.21 0.00 0.00 175.17 177.60 2jkr s ASN 76 N -1.92 5.25 0.13 0.27 3.84 -1.26 -4.92 114.94 116.33 2jkr s ASN 76 Ca 0.44 0.92 -0.25 0.00 0.21 0.00 0.00 52.86 54.19 2jkr s ASN 76 Cb -0.14 -2.52 -0.04 0.00 -0.55 0.00 0.00 41.25 38.00 2jkr s ASN 76 CO 0.20 -2.28 1.64 0.78 -2.79 0.00 0.00 177.10 174.65 2jkr h ASN 77 N 15.54 -0.68 -0.43 -4.21 2.35 -1.95 -2.34 115.58 123.86 2jkr h ASN 77 Ca -0.29 0.10 -0.06 0.00 -0.55 0.00 0.00 56.30 55.50 2jkr h ASN 77 Cb 1.20 0.29 -0.02 0.00 0.05 0.00 0.00 38.32 39.83 2jkr h ASN 77 CO 1.13 -0.29 0.06 -0.07 -1.65 0.00 0.00 177.43 176.61 2jkr h LEU 78 N -0.34 0.75 -0.12 1.61 3.38 -1.98 0.77 115.31 119.38 2jkr h LEU 78 Ca 0.07 -0.16 0.04 0.00 0.09 0.00 0.00 57.88 57.92 2jkr h LEU 78 Cb 0.44 -0.20 -0.07 0.00 0.09 0.00 0.00 40.66 40.92 2jkr h LEU 78 CO -0.23 0.78 -0.43 0.00 0.09 0.00 0.00 178.44 178.66 2jkr h ALA 79 N 1.31 -0.61 0.00 1.53 0.00 -1.84 -2.23 119.26 117.41 2jkr h ALA 79 Ca 0.16 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.05 2jkr h ALA 79 Cb 0.37 0.79 0.00 0.00 0.00 0.00 0.00 17.79 18.95 2jkr h ALA 79 CO 0.01 -0.94 0.00 1.88 0.00 0.00 0.00 179.25 180.20 2jkr h TYR 80 N -0.50 0.00 -0.04 0.00 -1.99 -1.08 -1.27 116.97 112.08 2jkr h TYR 80 Ca 0.07 0.00 -0.14 0.00 2.00 0.00 0.00 58.73 60.66 2jkr h TYR 80 Cb 0.63 0.00 -0.01 0.00 2.00 0.00 0.00 36.73 39.35 2jkr h TYR 80 CO -0.49 0.00 -0.61 1.25 -0.00 0.00 0.00 178.16 178.31 2jkr h LEU 81 N 0.00 0.16 0.06 3.88 5.85 -0.47 -2.93 115.31 121.87 2jkr h LEU 81 Ca 0.00 -0.09 -0.30 0.00 0.84 0.00 0.00 57.88 58.32 2jkr h LEU 81 Cb 0.67 -0.05 -0.03 0.00 0.37 0.00 0.00 40.66 41.62 2jkr h LEU 81 CO 0.00 0.73 -1.65 -0.33 -0.34 0.00 0.00 178.44 176.85 2jkr h GLU 82 N 0.10 0.13 -0.15 1.25 4.39 -1.02 -3.09 114.58 116.20 2jkr h GLU 82 Ca -0.01 -0.23 0.02 0.00 0.34 0.00 0.00 59.36 59.49 2jkr h GLU 82 Cb 1.10 0.09 -0.04 0.00 -0.10 0.00 0.00 28.75 29.80 2jkr h GLU 82 CO 0.09 0.88 -0.32 0.00 -1.16 0.00 0.00 179.01 178.50 2jkr h ALA 83 N 0.65 -0.64 -0.87 3.43 0.00 -1.30 0.59 119.26 121.11 2jkr h ALA 83 Ca -0.28 -0.02 0.17 0.00 0.00 0.00 0.00 54.91 54.79 2jkr h ALA 83 Cb 2.00 0.89 -0.16 0.00 0.00 0.00 0.00 17.79 20.51 2jkr h ALA 83 CO 0.11 -0.78 -0.22 -0.89 0.00 0.00 0.00 179.25 177.48 2jkr n ILE 84 N -4.23 -0.37 -0.07 0.00 5.41 -1.11 -0.81 119.36 118.19 2jkr n ILE 84 Ca -0.03 1.98 -0.11 0.00 1.00 0.00 0.00 62.75 65.59 2jkr n ILE 84 Cb 0.21 -2.74 -0.05 0.00 -0.71 0.00 0.00 39.64 36.35 2jkr n ILE 84 CO 0.00 0.00 0.00 -0.74 0.00 0.00 0.00 176.55 175.81 2jkr h HIS 85 N 0.00 0.37 0.00 1.39 2.76 -0.64 -1.56 115.15 117.47 2jkr h HIS 85 Ca 0.41 -0.05 0.00 0.00 -2.20 0.00 0.00 60.37 58.53 2jkr h HIS 85 Cb 0.63 -0.10 0.00 0.00 1.55 0.00 0.00 27.41 29.49 2jkr h HIS 85 CO -0.67 0.48 0.00 -2.95 -1.30 0.00 0.00 177.93 173.49 2jkr h ASN 86 N 0.15 0.00 -0.03 3.26 -0.00 0.21 -0.41 115.58 118.77 2jkr h ASN 86 Ca 0.07 0.00 -0.01 0.00 -0.00 0.00 0.00 56.30 56.36 2jkr h ASN 86 Cb 0.30 0.00 -0.00 0.00 -0.00 0.00 0.00 38.32 38.62 2jkr h ASN 86 CO 0.00 0.00 -0.01 0.15 -0.00 0.00 0.00 177.43 177.58 2jkr h PHE 87 N 0.00 0.06 -0.48 4.14 3.57 -0.82 -1.91 116.94 121.50 2jkr h PHE 87 Ca 0.00 -0.01 0.05 0.00 3.53 0.00 0.00 57.97 61.54 2jkr h PHE 87 Cb 0.59 -0.01 -0.05 0.00 2.79 0.00 0.00 35.95 39.27 2jkr h PHE 87 CO 0.00 0.42 0.21 0.28 -2.23 0.00 0.00 178.31 176.99 2jkr h VAL 88 N -0.32 0.90 -0.60 1.41 2.07 -0.54 -1.29 116.25 117.88 2jkr h VAL 88 Ca 0.01 -0.14 0.06 0.00 0.82 0.00 0.00 66.70 67.45 2jkr h VAL 88 Cb 0.40 0.45 -0.04 0.00 -1.52 0.00 0.00 31.29 30.58 2jkr h VAL 88 CO 0.00 0.08 0.40 -0.33 0.02 0.00 0.00 177.57 177.74 2jkr h GLU 89 N 0.41 0.56 -0.18 1.57 5.08 -1.05 -0.83 114.58 120.14 2jkr h GLU 89 Ca 0.22 -0.03 -0.07 0.00 -1.00 0.00 0.00 59.36 58.48 2jkr h GLU 89 Cb 0.18 -0.13 -0.00 0.00 0.50 0.00 0.00 28.75 29.30 2jkr h GLU 89 CO -0.19 0.37 -0.16 0.28 -1.00 0.00 0.00 179.01 178.31 2jkr h VAL 90 N 0.58 1.33 -0.92 3.13 2.07 -0.60 -2.73 116.25 119.11 2jkr h VAL 90 Ca 0.26 -1.30 0.15 0.00 0.82 0.00 0.00 66.70 66.64 2jkr h VAL 90 Cb 0.29 1.78 -0.10 0.00 -1.52 0.00 0.00 31.29 31.75 2jkr h VAL 90 CO -0.08 0.39 0.52 -0.07 0.02 0.00 0.00 177.57 178.35 2jkr h LEU 91 N 0.08 0.67 -1.10 2.57 3.38 -0.58 0.12 115.31 120.46 2jkr h LEU 91 Ca 0.03 0.09 -0.02 0.00 0.09 0.00 0.00 57.88 58.07 2jkr h LEU 91 Cb 0.69 -0.03 -0.00 0.00 0.09 0.00 0.00 40.66 41.40 2jkr h LEU 91 CO 0.04 0.28 -0.09 -1.13 0.09 0.00 0.00 178.44 177.63 2jkr h ASN 92 N 0.72 0.00 0.11 -0.43 -0.00 -1.12 -1.09 115.58 113.77 2jkr h ASN 92 Ca 0.50 0.00 -0.27 0.00 -0.00 0.00 0.00 56.30 56.53 2jkr h ASN 92 Cb 0.70 0.00 -0.00 0.00 -0.00 0.00 0.00 38.32 39.01 2jkr h ASN 92 CO -0.35 0.09 -1.37 -0.33 -0.00 0.00 0.00 177.43 175.47 2jkr h GLU 93 N 0.00 0.23 -0.18 6.67 4.39 -0.82 -1.13 114.58 123.74 2jkr h GLU 93 Ca -0.00 -0.39 -0.00 0.00 0.34 0.00 0.00 59.36 59.31 2jkr h GLU 93 Cb 0.69 0.15 -0.01 0.00 -0.10 0.00 0.00 28.75 29.47 2jkr h GLU 93 CO 0.01 1.19 0.11 -0.92 -1.16 0.00 0.00 179.01 178.24 2jkr h TYR 94 N -0.35 0.24 0.00 4.33 3.20 -0.78 -3.21 116.97 120.40 2jkr h TYR 94 Ca -0.30 -0.00 0.00 0.00 3.14 0.00 0.00 58.73 61.57 2jkr h TYR 94 Cb 1.72 -0.08 0.00 0.00 1.54 0.00 0.00 36.73 39.92 2jkr h TYR 94 CO 0.13 0.19 -0.63 1.19 -1.64 0.00 0.00 178.16 177.40 2jkr n PHE 95 N -4.93 0.10 -1.95 -3.82 3.01 -0.42 -5.07 117.46 104.39 2jkr n PHE 95 Ca -0.04 0.03 0.00 0.00 1.01 0.00 0.00 57.45 58.45 2jkr n PHE 95 Cb 0.05 -0.30 0.00 0.00 -0.01 0.00 0.00 39.48 39.22 2jkr n PHE 95 CO 0.00 0.00 0.00 1.58 1.01 0.00 0.00 176.76 179.35 2jkr n HIS 96 N -1.63 -3.60 -4.14 1.38 -0.00 -0.44 -4.48 115.22 102.31 2jkr n HIS 96 Ca 0.05 2.17 -0.44 0.00 0.46 0.00 0.00 57.72 59.96 2jkr n HIS 96 Cb 0.36 -2.77 -0.00 0.00 -0.12 0.00 0.00 29.99 27.46 2jkr n HIS 96 CO 0.00 0.00 0.00 0.09 0.46 0.00 0.00 176.34 176.89 2jkr n ASN 97 N 1.84 -2.99 -4.62 0.26 3.02 -1.12 -4.88 115.26 106.77 2jkr n ASN 97 Ca 0.00 -1.29 -0.34 0.00 -0.03 0.00 0.00 54.58 52.92 2jkr n ASN 97 Cb 0.00 -1.56 0.11 0.00 -0.61 0.00 0.00 39.78 37.72 2jkr n ASN 97 CO 0.00 0.00 0.00 0.55 -2.62 0.00 0.00 177.26 175.19 2jkr n VAL 98 N -4.95 2.07 -3.95 2.41 3.14 -1.26 -5.05 118.33 110.74 2jkr n VAL 98 Ca -0.15 -0.27 -0.11 0.00 -2.96 0.00 0.00 64.34 60.85 2jkr n VAL 98 Cb 0.58 -1.08 -0.02 0.00 -1.06 0.00 0.00 33.84 32.26 2jkr n VAL 98 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 2jkr h GLU 100 N 2.09 0.13 -0.26 0.00 5.08 -1.96 -2.28 114.58 117.37 2jkr h GLU 100 Ca -0.28 -0.01 0.04 0.00 -1.00 0.00 0.00 59.36 58.11 2jkr h GLU 100 Cb 1.25 -0.03 -0.04 0.00 0.50 0.00 0.00 28.75 30.43 2jkr h GLU 100 CO 0.37 0.08 0.02 -0.07 -1.00 0.00 0.00 179.01 178.41 2jkr h LEU 101 N 0.13 -0.07 -0.81 1.33 3.38 -1.99 -1.27 115.31 116.01 2jkr h LEU 101 Ca 0.40 0.05 0.17 0.00 0.09 0.00 0.00 57.88 58.60 2jkr h LEU 101 Cb 0.71 0.09 -0.11 0.00 0.09 0.00 0.00 40.66 41.44 2jkr h LEU 101 CO -0.62 -0.00 0.31 0.44 0.09 0.00 0.00 178.44 178.66 2jkr h ASP 102 N 0.10 0.25 0.54 -0.43 5.19 -1.82 0.19 116.42 120.44 2jkr h ASP 102 Ca 0.12 0.13 -0.01 0.00 -0.62 0.00 0.00 57.03 56.66 2jkr h ASP 102 Cb 0.15 0.12 -0.00 0.00 0.18 0.00 0.00 39.33 39.78 2jkr h ASP 102 CO -0.19 0.05 -0.04 -0.07 -3.12 0.00 0.00 179.24 175.86 2jkr h LEU 103 N 0.40 0.00 0.00 1.55 3.38 -1.18 -0.23 115.31 119.23 2jkr h LEU 103 Ca 0.47 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.44 2jkr h LEU 103 Cb 0.79 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.54 2jkr h LEU 103 CO -0.47 0.04 -0.21 0.58 0.09 0.00 0.00 178.44 178.47 2jkr h VAL 104 N 0.00 0.00 -0.00 1.22 2.07 -0.21 -2.84 116.25 116.48 2jkr h VAL 104 Ca -0.00 -0.45 0.00 0.00 0.82 0.00 0.00 66.70 67.07 2jkr h VAL 104 Cb 0.32 0.00 -0.00 0.00 -1.52 0.00 0.00 31.29 30.09 2jkr h VAL 104 CO 0.01 0.00 0.10 -0.26 0.02 0.00 0.00 177.57 177.44 2jkr h PHE 105 N -0.45 0.00 -0.25 1.57 -1.00 -1.24 -0.57 116.94 114.99 2jkr h PHE 105 Ca 0.00 0.00 0.00 0.00 2.81 0.00 0.00 57.97 60.78 2jkr h PHE 105 Cb 0.21 0.00 0.00 0.00 3.61 0.00 0.00 35.95 39.77 2jkr h PHE 105 CO -0.09 0.00 0.00 0.09 -1.61 0.00 0.00 178.31 176.70 2jkr n ASN 106 N -3.05 3.18 -0.33 2.17 3.02 -0.10 -4.84 115.26 115.32 2jkr n ASN 106 Ca -0.03 -2.50 0.09 0.00 -0.03 0.00 0.00 54.58 52.11 2jkr n ASN 106 Cb 0.17 -0.35 0.20 0.00 -0.61 0.00 0.00 39.78 39.18 2jkr n ASN 106 CO 0.00 0.00 0.00 2.19 -2.62 0.00 0.00 177.26 176.83 2jkr h PHE 107 N 1.58 -0.26 -0.64 3.10 -5.15 -0.84 0.17 116.94 114.91 2jkr h PHE 107 Ca 0.00 0.08 0.11 0.00 -0.20 0.00 0.00 57.97 57.96 2jkr h PHE 107 Cb 1.02 0.26 -0.04 0.00 0.22 0.00 0.00 35.95 37.42 2jkr h PHE 107 CO 0.30 -0.40 0.43 0.10 -2.00 0.00 0.00 178.31 176.74 2jkr h TYR 108 N 0.02 0.44 0.00 6.09 -0.00 -1.87 -1.37 116.97 120.28 2jkr h TYR 108 Ca 0.51 0.01 0.00 0.00 0.00 0.00 0.00 58.73 59.25 2jkr h TYR 108 Cb 0.92 -0.14 0.00 0.00 0.00 0.00 0.00 36.73 37.50 2jkr h TYR 108 CO -0.60 0.20 -0.83 0.36 -0.00 0.00 0.00 178.16 177.29 2jkr n LYS 109 N -4.47 0.33 -0.21 0.10 2.85 0.57 -3.75 118.16 113.58 2jkr n LYS 109 Ca 0.11 0.05 0.01 0.00 -1.05 0.00 0.00 58.31 57.44 2jkr n LYS 109 Cb 0.42 -1.67 0.12 0.00 -0.65 0.00 0.00 35.03 33.25 2jkr n LYS 109 CO 0.00 0.00 0.00 0.28 -0.05 0.00 0.00 177.40 177.63 2jkr h VAL 110 N 0.00 0.68 -0.84 0.58 2.07 -0.86 -2.05 116.25 115.83 2jkr h VAL 110 Ca 0.00 -0.11 0.09 0.00 0.82 0.00 0.00 66.70 67.49 2jkr h VAL 110 Cb 0.77 0.32 -0.06 0.00 -1.52 0.00 0.00 31.29 30.80 2jkr h VAL 110 CO 0.00 0.06 0.55 1.88 0.02 0.00 0.00 177.57 180.08 2jkr h TYR 111 N 0.33 0.89 0.00 1.57 -1.99 -1.63 -1.18 116.97 114.95 2jkr h TYR 111 Ca 0.33 0.02 -0.12 0.00 2.00 0.00 0.00 58.73 60.96 2jkr h TYR 111 Cb 0.47 -0.29 -0.02 0.00 2.00 0.00 0.00 36.73 38.90 2jkr h TYR 111 CO -0.21 0.43 -0.56 1.79 -0.00 0.00 0.00 178.16 179.60 2jkr h THR 112 N 0.84 1.37 0.58 -2.88 1.35 -1.54 -1.92 112.91 110.71 2jkr h THR 112 Ca 0.38 -1.95 -0.03 0.00 -0.55 0.00 0.00 66.41 64.26 2jkr h THR 112 Cb 0.37 2.06 0.01 0.00 -1.73 0.00 0.00 68.15 68.86 2jkr h THR 112 CO -0.15 0.55 -0.28 0.58 -0.25 0.00 0.00 175.52 175.97 2jkr h VAL 113 N 0.00 0.25 -0.53 6.82 2.07 -1.18 -2.85 116.25 120.83 2jkr h VAL 113 Ca -0.01 -0.37 0.09 0.00 0.82 0.00 0.00 66.70 67.24 2jkr h VAL 113 Cb 1.02 0.34 -0.11 0.00 -1.52 0.00 0.00 31.29 31.02 2jkr h VAL 113 CO 0.07 0.04 -0.35 0.58 0.02 0.00 0.00 177.57 177.93 2jkr h VAL 114 N -1.07 0.17 0.00 2.57 2.07 -1.07 0.12 116.25 119.05 2jkr h VAL 114 Ca -0.08 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.44 2jkr h VAL 114 Cb 0.65 0.17 0.00 0.00 -1.52 0.00 0.00 31.29 30.60 2jkr h VAL 114 CO 0.13 0.00 0.00 0.47 0.02 0.00 0.00 177.57 178.19 2jkr n ASP 115 N -5.43 0.46 0.16 0.57 10.43 -0.74 -0.10 116.55 121.90 2jkr n ASP 115 Ca 0.03 0.62 0.04 0.00 2.57 0.00 0.00 54.79 58.05 2jkr n ASP 115 Cb 0.35 -0.72 0.13 0.00 1.84 0.00 0.00 41.12 42.72 2jkr n ASP 115 CO 0.00 0.00 0.00 -0.08 -1.07 0.00 0.00 177.20 176.05 2jkr h GLU 116 N 0.00 0.00 0.00 -1.24 4.57 -0.51 -3.34 114.58 114.06 2jkr h GLU 116 Ca 0.00 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.18 2jkr h GLU 116 Cb 0.29 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.88 2jkr h GLU 116 CO 0.00 0.46 -1.02 -1.33 -1.18 0.00 0.00 179.01 175.94 2jkr n MET 117 N -3.30 1.84 -3.73 1.92 2.81 -0.02 -3.07 117.12 113.57 2jkr n MET 117 Ca 0.01 -0.05 -0.12 0.00 -1.81 0.00 0.00 57.70 55.73 2jkr n MET 117 Cb 0.67 -1.12 -0.12 0.00 -0.71 0.00 0.00 33.22 31.93 2jkr n MET 117 CO 0.00 0.00 0.00 -0.06 1.51 0.00 0.00 175.97 177.42 2jkr s PHE 118 N -2.36 -0.37 -0.11 2.03 0.40 0.86 -1.05 117.98 117.37 2jkr s PHE 118 Ca -0.00 0.86 -0.05 0.00 -0.60 0.00 0.00 56.93 57.14 2jkr s PHE 118 Cb 0.07 0.09 0.05 0.00 0.51 0.00 0.00 43.02 43.74 2jkr s PHE 118 CO 0.42 -0.24 0.24 -1.17 0.70 0.00 0.00 175.22 175.17 2jkr s LEU 119 N 1.12 0.34 -1.20 -0.37 2.96 -0.64 -3.74 118.68 117.14 2jkr s LEU 119 Ca -0.08 0.52 -0.01 0.00 -0.22 0.00 0.00 54.13 54.34 2jkr s LEU 119 Cb -0.09 0.72 0.00 0.00 0.50 0.00 0.00 46.19 47.32 2jkr s LEU 119 CO -0.08 -0.17 0.18 0.00 -1.32 0.00 0.00 176.35 174.96 2jkr n ALA 120 N 4.35 -0.54 0.00 5.97 0.00 -1.26 -2.35 120.51 126.68 2jkr n ALA 120 Ca -0.23 0.16 0.00 0.00 0.00 0.00 0.00 53.44 53.36 2jkr n ALA 120 Cb 0.53 -2.21 0.00 0.00 0.00 0.00 0.00 19.45 17.77 2jkr n ALA 120 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2jkr n GLY 121 N -1.13 2.53 3.79 0.00 0.00 -1.26 -4.90 105.19 104.22 2jkr n GLY 121 Ca -0.14 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.63 2jkr n GLY 121 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2jkr s GLU 122 N -0.31 2.85 0.36 1.61 0.41 -0.99 0.62 118.70 123.25 2jkr s GLU 122 Ca 0.00 -0.96 -0.29 0.00 -0.41 0.00 0.00 54.97 53.31 2jkr s GLU 122 Cb 0.00 -2.58 -0.11 0.00 -1.78 0.00 0.00 34.13 29.66 2jkr s GLU 122 CO 0.00 0.45 1.53 0.42 -0.49 0.00 0.00 175.26 177.17 2jkr s ILE 123 N -1.88 2.02 0.00 -1.63 1.01 -1.26 -1.63 121.20 117.83 2jkr s ILE 123 Ca 0.31 0.02 0.00 0.00 0.00 0.00 0.00 60.65 60.98 2jkr s ILE 123 Cb -0.09 -3.01 0.00 0.00 0.01 0.00 0.00 42.46 39.37 2jkr s ILE 123 CO 0.23 0.00 0.00 -1.14 0.00 0.00 0.00 174.94 174.04 2jkr n ARG 124 N 0.91 0.00 -4.14 2.79 0.63 -0.22 -4.78 116.66 111.86 2jkr n ARG 124 Ca 0.03 0.00 -0.33 0.00 -0.92 0.00 0.00 57.85 56.63 2jkr n ARG 124 Cb 0.39 -0.08 -0.07 0.00 0.45 0.00 0.00 32.46 33.15 2jkr n ARG 124 CO 0.00 0.00 0.00 -1.21 -2.51 0.00 0.00 177.63 173.91 2jkr s GLU 125 N -0.33 3.05 -0.07 -0.14 0.41 -1.17 -4.98 118.70 115.46 2jkr s GLU 125 Ca 0.00 -0.47 0.07 0.00 -0.41 0.00 0.00 54.97 54.16 2jkr s GLU 125 Cb 0.00 -2.85 -0.10 0.00 -1.78 0.00 0.00 34.13 29.40 2jkr s GLU 125 CO 0.00 0.66 0.04 0.25 -0.49 0.00 0.00 175.26 175.72 2jkr n THR 126 N 1.37 0.49 -1.98 3.63 -2.24 -1.26 -4.58 114.28 109.71 2jkr n THR 126 Ca -0.14 -0.32 -0.33 0.00 -2.27 0.00 0.00 64.05 60.99 2jkr n THR 126 Cb 0.53 -0.72 -0.04 0.00 -2.10 0.00 0.00 70.33 68.00 2jkr n THR 126 CO 0.00 0.00 0.00 -0.55 -0.57 0.00 0.00 175.07 173.95 2jkr s SER 127 N -3.88 5.08 0.49 3.42 0.15 -1.26 -4.85 113.70 112.86 2jkr s SER 127 Ca -0.04 0.06 0.33 0.00 0.70 0.00 0.00 55.95 57.00 2jkr s SER 127 Cb 0.02 -2.54 1.44 0.00 -1.71 0.00 0.00 66.02 63.24 2jkr s SER 127 CO 0.32 -2.62 1.74 1.56 1.20 0.00 0.00 173.24 175.44 2jkr h GLN 128 N 14.07 0.11 0.55 5.44 4.20 -1.93 -0.69 115.11 136.86 2jkr h GLN 128 Ca -0.13 -0.01 -0.03 0.00 0.06 0.00 0.00 58.65 58.55 2jkr h GLN 128 Cb 1.11 -0.03 0.01 0.00 0.30 0.00 0.00 27.48 28.87 2jkr h GLN 128 CO 1.20 0.07 -0.27 1.15 -0.67 0.00 0.00 178.83 180.32 2jkr h THR 129 N 0.11 0.43 -0.23 -0.54 2.02 -1.99 -1.56 112.91 111.15 2jkr h THR 129 Ca 0.66 -0.14 -0.13 0.00 0.77 0.00 0.00 66.41 67.57 2jkr h THR 129 Cb 2.31 0.49 -0.00 0.00 -1.74 0.00 0.00 68.15 69.21 2jkr h THR 129 CO -0.15 0.02 -0.37 0.11 0.37 0.00 0.00 175.52 175.50 2jkr h LYS 130 N -0.84 0.66 -0.74 6.66 1.57 -1.59 -0.48 116.57 121.82 2jkr h LYS 130 Ca -0.08 -0.40 0.04 0.00 -1.87 0.00 0.00 60.65 58.34 2jkr h LYS 130 Cb 0.61 0.04 -0.04 0.00 0.08 0.00 0.00 32.23 32.92 2jkr h LYS 130 CO 0.12 1.02 0.49 -0.24 -0.57 0.00 0.00 179.45 180.27 2jkr h VAL 131 N 0.37 1.10 -0.11 0.50 3.04 -1.29 -0.86 116.25 119.01 2jkr h VAL 131 Ca 0.02 -0.30 -0.16 0.00 -1.01 0.00 0.00 66.70 65.24 2jkr h VAL 131 Cb 0.97 0.14 0.01 0.00 -2.01 0.00 0.00 31.29 30.39 2jkr h VAL 131 CO 0.09 0.16 -0.57 -0.07 -1.01 0.00 0.00 177.57 176.17 2jkr h LEU 132 N 0.89 0.69 -1.17 3.16 3.38 -1.17 -2.00 115.31 119.09 2jkr h LEU 132 Ca 0.30 -0.64 0.14 0.00 0.09 0.00 0.00 57.88 57.76 2jkr h LEU 132 Cb 0.08 -0.20 -0.08 0.00 0.09 0.00 0.00 40.66 40.54 2jkr h LEU 132 CO -0.09 1.22 0.60 0.50 0.09 0.00 0.00 178.44 180.76 2jkr h LYS 133 N 0.21 0.78 -0.00 1.13 3.64 -0.42 -1.74 116.57 120.18 2jkr h LYS 133 Ca -0.04 -0.05 -0.01 0.00 -1.27 0.00 0.00 60.65 59.28 2jkr h LYS 133 Cb 1.21 -0.18 0.00 0.00 -0.41 0.00 0.00 32.23 32.86 2jkr h LYS 133 CO 0.12 0.52 -0.05 0.37 -2.27 0.00 0.00 179.45 178.13 2jkr h GLN 134 N 0.80 0.04 -0.92 1.90 5.75 -1.17 -2.56 115.11 118.95 2jkr h GLN 134 Ca 0.47 -0.04 0.24 0.00 -0.15 0.00 0.00 58.65 59.17 2jkr h GLN 134 Cb 0.65 0.01 -0.06 0.00 1.07 0.00 0.00 27.48 29.15 2jkr h GLN 134 CO -0.24 0.82 0.63 -0.07 -2.65 0.00 0.00 178.83 177.32 2jkr h LEU 135 N -0.73 0.23 0.00 -2.39 3.38 -1.00 0.12 115.31 114.92 2jkr h LEU 135 Ca -0.01 0.03 0.00 0.00 0.09 0.00 0.00 57.88 57.99 2jkr h LEU 135 Cb 0.83 -0.01 0.00 0.00 0.09 0.00 0.00 40.66 41.57 2jkr h LEU 135 CO 0.01 0.08 -0.54 -0.07 0.09 0.00 0.00 178.44 178.01 2jkr h LEU 136 N 0.22 0.00 0.07 1.67 3.38 -1.33 -3.29 115.31 116.04 2jkr h LEU 136 Ca 0.47 -0.02 -0.12 0.00 0.09 0.00 0.00 57.88 58.29 2jkr h LEU 136 Cb 1.46 0.00 0.01 0.00 0.09 0.00 0.00 40.66 42.22 2jkr h LEU 136 CO -0.12 0.01 -0.52 -0.03 0.09 0.00 0.00 178.44 177.88 2jkr h MET 137 N 0.00 0.23 -6.99 1.13 4.05 -0.41 -3.37 114.93 109.57 2jkr h MET 137 Ca 0.00 -0.34 -0.39 0.00 -0.28 0.00 0.00 59.70 58.70 2jkr h MET 137 Cb 0.96 0.12 0.22 0.00 -0.80 0.00 0.00 31.60 32.10 2jkr h MET 137 CO 0.00 1.12 -0.14 1.28 0.23 0.00 0.00 176.91 179.40 2jkr n LEU 138 N -4.30 -0.73 0.00 3.39 4.77 -0.26 -2.73 117.00 117.13 2jkr n LEU 138 Ca -0.12 -0.70 0.00 0.00 -0.03 0.00 0.00 56.01 55.16 2jkr n LEU 138 Cb 0.68 -1.07 0.00 0.00 -2.33 0.00 0.00 43.42 40.70 2jkr n LEU 138 CO 0.44 -4.32 0.00 1.67 -1.33 0.00 0.00 177.39 173.85 2jkr n GLN 139 N -5.64 0.00 0.00 3.23 -0.06 -1.26 -4.38 117.38 109.27 2jkr n GLN 139 Ca 0.11 0.00 0.13 0.00 -2.00 0.00 0.00 57.00 55.24 2jkr n GLN 139 Cb 0.59 -0.28 0.43 0.00 -4.06 0.00 0.00 30.24 26.92 2jkr n GLN 139 CO 0.00 0.00 0.00 -1.13 -0.20 0.00 0.00 177.06 175.73 2jkr n SER 140 N 0.90 0.82 -4.72 1.69 3.41 -1.10 -4.91 113.62 109.71 2jkr n SER 140 Ca 0.00 -0.73 -0.41 0.00 -0.26 0.00 0.00 58.87 57.47 2jkr n SER 140 Cb 0.00 0.08 -0.04 0.00 -0.26 0.00 0.00 64.21 63.99 2jkr n SER 140 CO 0.00 0.00 0.00 -0.76 -0.16 0.00 0.00 175.04 174.12 2jkr s LEU 141 N -2.55 4.37 0.00 1.04 1.43 -1.25 -5.14 118.68 116.58 2jkr s LEU 141 Ca 0.24 1.52 0.00 0.00 -1.03 0.00 0.00 54.13 54.86 2jkr s LEU 141 Cb 0.19 -3.41 0.00 0.00 0.03 0.00 0.00 46.19 43.01 2jkr s LEU 141 CO 0.52 -0.19 0.37 1.21 0.23 0.00 0.00 176.35 178.50