#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 5.01 -0.08 1.12 1.01 0.23 -1.32 121.20 127.18 2jkr s ILE 2 Ca 0.00 1.27 -0.23 0.00 0.00 0.00 0.00 60.65 61.69 2jkr s ILE 2 Cb 0.00 -3.98 -0.29 0.00 0.01 0.00 0.00 42.46 38.20 2jkr s ILE 2 CO 0.00 0.13 0.82 0.03 0.00 0.00 0.00 174.94 175.91 2jkr h ARG 3 N 7.33 0.21 -3.12 2.79 2.47 -0.93 -3.38 114.38 119.74 2jkr h ARG 3 Ca -0.33 -0.37 -0.01 0.00 -1.26 0.00 0.00 59.98 58.02 2jkr h ARG 3 Cb 1.15 0.14 -0.10 0.00 -1.65 0.00 0.00 29.97 29.50 2jkr h ARG 3 CO 0.78 1.18 0.14 -0.59 0.56 0.00 0.00 179.97 182.03 2jkr s PHE 4 N -2.38 -0.32 -0.12 3.04 -0.12 -1.23 -1.36 117.98 115.50 2jkr s PHE 4 Ca -0.16 0.01 0.02 0.00 -0.05 0.00 0.00 56.93 56.75 2jkr s PHE 4 Cb 0.00 0.51 0.01 0.00 -0.63 0.00 0.00 43.02 42.92 2jkr s PHE 4 CO 0.78 -0.93 -0.17 0.42 -0.05 0.00 0.00 175.22 175.27 2jkr s ILE 5 N -3.83 1.66 0.10 -4.49 1.01 -0.23 -1.32 121.20 114.10 2jkr s ILE 5 Ca 0.06 -0.73 0.06 0.00 0.00 0.00 0.00 60.65 60.03 2jkr s ILE 5 Cb -0.02 -1.51 -0.04 0.00 0.01 0.00 0.00 42.46 40.90 2jkr s ILE 5 CO -0.06 0.47 -0.05 -0.76 0.00 0.00 0.00 174.94 174.54 2jkr s LEU 6 N 1.03 3.24 -0.31 2.97 1.02 0.37 -2.26 118.68 124.74 2jkr s LEU 6 Ca -0.05 -0.29 -0.01 0.00 0.02 0.00 0.00 54.13 53.80 2jkr s LEU 6 Cb -0.15 -2.00 0.10 0.00 0.02 0.00 0.00 46.19 44.16 2jkr s LEU 6 CO -0.03 0.17 0.10 -0.63 0.02 0.00 0.00 176.35 175.98 2jkr s ILE 7 N -1.28 0.82 0.12 -0.59 1.01 -0.57 -1.14 121.20 119.58 2jkr s ILE 7 Ca 0.24 -1.35 0.06 0.00 0.00 0.00 0.00 60.65 59.59 2jkr s ILE 7 Cb -0.11 -1.62 -0.04 0.00 0.01 0.00 0.00 42.46 40.70 2jkr s ILE 7 CO 0.16 -0.68 -0.15 0.00 0.00 0.00 0.00 174.94 174.28 2jkr s GLN 8 N 1.65 1.04 0.62 2.79 -2.07 -0.72 0.21 119.66 123.17 2jkr s GLN 8 Ca 0.10 -1.23 -0.05 0.00 -1.82 0.00 0.00 55.36 52.36 2jkr s GLN 8 Cb -0.17 -0.97 0.13 0.00 -1.09 0.00 0.00 33.01 30.91 2jkr s GLN 8 CO -0.26 0.19 0.84 0.27 -1.32 0.00 0.00 175.29 175.02 2jkr n ASN 9 N 0.61 0.67 0.19 12.60 0.23 -1.03 -0.37 115.26 128.15 2jkr n ASN 9 Ca -0.16 -1.67 0.13 0.00 -0.53 0.00 0.00 54.58 52.35 2jkr n ASN 9 Cb 0.57 -0.59 0.67 0.00 -2.08 0.00 0.00 39.78 38.35 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 -1.60 0.18 114.38 112.21 2jkr h ARG 10 Ca -0.28 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.77 2jkr h ARG 10 Cb 0.91 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.96 2jkr h ARG 10 CO 0.25 0.00 -1.15 0.00 -1.07 0.00 0.00 179.97 178.01 2jkr n ALA 11 N -1.82 4.12 -0.19 0.04 0.00 -1.26 -5.00 120.51 116.41 2jkr n ALA 11 Ca -0.02 -0.53 0.00 0.00 0.00 0.00 0.00 53.44 52.89 2jkr n ALA 11 Cb 0.05 -0.70 0.00 0.00 0.00 0.00 0.00 19.45 18.80 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 1.44 0.90 3.64 0.00 0.00 0.64 -5.04 105.19 106.77 2jkr n GLY 12 Ca 0.02 -0.01 -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 -0.79 3.92 0.26 1.61 -0.14 -1.26 -4.78 119.74 118.57 2jkr s LYS 13 Ca 0.00 1.83 -0.29 0.00 -1.36 0.00 0.00 55.97 56.15 2jkr s LYS 13 Cb 0.00 -4.01 -0.09 0.00 -1.68 0.00 0.00 37.83 32.05 2jkr s LYS 13 CO 0.00 -1.14 1.16 0.99 -0.76 0.00 0.00 175.35 175.60 2jkr s THR 14 N 4.82 3.37 0.00 2.17 2.01 -1.26 -2.46 115.64 124.29 2jkr s THR 14 Ca 0.72 1.32 0.00 0.00 0.31 0.00 0.00 61.69 64.03 2jkr s THR 14 Cb -0.27 -3.84 0.00 0.00 0.01 0.00 0.00 72.50 68.40 2jkr s THR 14 CO 0.28 0.29 0.39 0.54 -0.69 0.00 0.00 174.62 175.43 2jkr n ARG 15 N 1.45 0.02 -3.64 4.92 1.74 0.13 -4.96 116.66 116.32 2jkr n ARG 15 Ca 0.00 -0.45 -0.07 0.00 -0.77 0.00 0.00 57.85 56.56 2jkr n ARG 15 Cb 0.44 -0.76 -0.07 0.00 -1.02 0.00 0.00 32.46 31.06 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 -0.13 -0.39 -0.37 0.55 2.96 -1.19 -4.81 118.68 115.29 2jkr s LEU 16 Ca 0.00 0.73 0.05 0.00 -0.22 0.00 0.00 54.13 54.68 2jkr s LEU 16 Cb 0.00 1.72 0.17 0.00 0.50 0.00 0.00 46.19 48.58 2jkr s LEU 16 CO 0.00 -0.12 0.47 0.00 -1.32 0.00 0.00 176.35 175.38 2jkr s ALA 17 N 0.41 -1.22 -0.29 5.97 0.00 -1.26 -1.51 121.76 123.86 2jkr s ALA 17 Ca 0.01 -0.39 -0.20 0.00 0.00 0.00 0.00 51.96 51.39 2jkr s ALA 17 Cb -0.05 -2.30 -0.01 0.00 0.00 0.00 0.00 23.12 20.76 2jkr s ALA 17 CO -0.09 -2.11 0.60 0.21 0.00 0.00 0.00 175.76 174.36 2jkr s LYS 18 N 1.73 3.93 0.01 0.00 2.47 -0.96 -4.98 119.74 121.95 2jkr s LYS 18 Ca 0.16 0.30 -0.01 0.00 -1.56 0.00 0.00 55.97 54.85 2jkr s LYS 18 Cb -0.11 -3.71 -0.04 0.00 -1.46 0.00 0.00 37.83 32.51 2jkr s LYS 18 CO -0.08 -0.52 0.14 -1.58 0.16 0.00 0.00 175.35 173.47 2jkr s TRP 19 N 2.52 3.41 -0.05 4.03 0.52 -1.26 -1.07 118.94 127.04 2jkr s TRP 19 Ca 0.24 0.26 0.07 0.00 0.02 0.00 0.00 56.10 56.70 2jkr s TRP 19 Cb -0.15 -1.77 0.11 0.00 -1.15 0.00 0.00 33.47 30.51 2jkr s TRP 19 CO 0.11 0.59 0.99 0.66 0.02 0.00 0.00 176.95 179.33 2jkr n TYR 20 N 0.94 0.00 -3.74 -1.98 4.02 -0.46 -4.99 117.16 110.95 2jkr n TYR 20 Ca -0.11 -0.55 -0.10 0.00 -0.01 0.00 0.00 57.90 57.13 2jkr n TYR 20 Cb 0.52 -0.08 -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 -1.44 0.92 -0.12 -0.72 0.23 -1.25 -4.78 119.30 112.14 2jkr s MET 21 Ca 0.12 -0.70 -0.29 0.00 -1.03 0.00 0.00 55.69 53.79 2jkr s MET 21 Cb 0.11 0.39 -0.03 0.00 -1.53 0.00 0.00 34.83 33.77 2jkr s MET 21 CO 0.01 -0.32 1.45 -0.65 -2.03 0.00 0.00 175.02 173.49 2jkr s GLN 22 N -3.38 4.18 0.08 3.16 -0.21 -1.26 -5.00 119.66 117.23 2jkr s GLN 22 Ca 0.01 1.89 0.06 0.00 0.02 0.00 0.00 55.36 57.33 2jkr s GLN 22 Cb 0.02 -3.88 -0.03 0.00 1.00 0.00 0.00 33.01 30.12 2jkr s GLN 22 CO -0.09 -0.81 -0.16 -0.06 -2.12 0.00 0.00 175.29 172.06 2jkr s PHE 23 N 3.84 1.34 0.93 0.91 0.40 -1.26 -5.12 117.98 119.03 2jkr s PHE 23 Ca 0.64 -0.46 -0.13 0.00 -0.60 0.00 0.00 56.93 56.38 2jkr s PHE 23 Cb -0.27 -0.75 0.15 0.00 0.51 0.00 0.00 43.02 42.67 2jkr s PHE 23 CO 0.22 0.09 1.15 -0.51 0.70 0.00 0.00 175.22 176.87 2jkr s ASP 24 N -1.81 3.31 0.07 1.36 1.01 -1.26 -4.81 116.67 114.54 2jkr s ASP 24 Ca 0.00 0.89 -0.22 0.00 0.71 0.00 0.00 52.55 53.94 2jkr s ASP 24 Cb -0.10 -1.40 -0.12 0.00 1.01 0.00 0.00 42.92 42.31 2jkr s ASP 24 CO 0.03 -2.67 1.59 0.44 0.21 0.00 0.00 175.17 174.77 2jkr h ASP 25 N -1.58 0.16 -0.36 0.27 3.32 -2.01 0.58 116.42 116.80 2jkr h ASP 25 Ca -0.50 -0.18 0.11 0.00 0.02 0.00 0.00 57.03 56.47 2jkr h ASP 25 Cb 1.32 -0.04 -0.01 0.00 0.22 0.00 0.00 39.33 40.82 2jkr h ASP 25 CO 0.58 0.30 0.28 0.44 -1.72 0.00 0.00 179.24 179.13 2jkr h ASP 26 N 0.01 0.00 0.02 6.45 5.19 -1.99 0.14 116.42 126.24 2jkr h ASP 26 Ca 0.04 0.00 -0.00 0.00 -0.62 0.00 0.00 57.03 56.45 2jkr h ASP 26 Cb 0.19 0.00 0.00 0.00 0.18 0.00 0.00 39.33 39.71 2jkr h ASP 26 CO -0.00 0.00 -0.01 -0.33 -3.12 0.00 0.00 179.24 175.78 2jkr h GLU 27 N 0.00 -0.02 -1.00 3.56 5.08 -1.86 -2.97 114.58 117.36 2jkr h GLU 27 Ca 0.17 0.00 0.21 0.00 -1.00 0.00 0.00 59.36 58.74 2jkr h GLU 27 Cb 0.73 0.01 -0.11 0.00 0.50 0.00 0.00 28.75 29.88 2jkr h GLU 27 CO -0.00 0.55 0.61 -0.22 -1.00 0.00 0.00 179.01 178.95 2jkr h LYS 28 N -0.98 0.68 0.58 2.33 1.63 -0.34 0.13 116.57 120.60 2jkr h LYS 28 Ca -0.00 -0.04 -0.03 0.00 -0.85 0.00 0.00 60.65 59.73 2jkr h LYS 28 Cb 0.58 -0.15 0.01 0.00 -0.60 0.00 0.00 32.23 32.07 2jkr h LYS 28 CO 0.00 0.45 -0.28 0.37 -3.45 0.00 0.00 179.45 176.55 2jkr h GLN 29 N 0.70 -0.75 -0.99 1.90 5.75 -0.84 -1.86 115.11 119.03 2jkr h GLN 29 Ca 0.60 0.05 0.22 0.00 -0.15 0.00 0.00 58.65 59.37 2jkr h GLN 29 Cb 1.01 0.17 -0.09 0.00 1.07 0.00 0.00 27.48 29.64 2jkr h GLN 29 CO -0.41 -0.50 0.63 -0.22 -2.65 0.00 0.00 178.83 175.68 2jkr h LYS 30 N -0.95 0.51 -0.03 1.69 3.64 -1.26 -0.11 116.57 120.06 2jkr h LYS 30 Ca -0.08 -0.03 -0.00 0.00 -1.27 0.00 0.00 60.65 59.27 2jkr h LYS 30 Cb 0.60 -0.11 -0.00 0.00 -0.41 0.00 0.00 32.23 32.30 2jkr h LYS 30 CO 0.13 0.33 0.01 1.25 -2.27 0.00 0.00 179.45 178.91 2jkr h LEU 31 N 0.52 0.03 -0.98 5.20 5.85 -0.67 -0.85 115.31 124.42 2jkr h LEU 31 Ca 0.55 -0.12 0.02 0.00 0.84 0.00 0.00 57.88 59.18 2jkr h LEU 31 Cb 1.21 -0.01 -0.05 0.00 0.37 0.00 0.00 40.66 42.18 2jkr h LEU 31 CO -0.29 0.14 0.65 0.40 -0.34 0.00 0.00 178.44 179.00 2jkr h ILE 32 N -0.07 1.23 -0.49 4.05 2.04 -0.19 0.77 117.51 124.84 2jkr h ILE 32 Ca 0.01 -0.45 -0.01 0.00 1.00 0.00 0.00 64.86 65.42 2jkr h ILE 32 Cb 0.11 -0.19 -0.02 0.00 -0.74 0.00 0.00 36.82 35.98 2jkr h ILE 32 CO -0.00 0.24 0.29 -0.33 0.00 0.00 0.00 178.15 178.34 2jkr h GLU 33 N 1.31 0.67 -0.15 2.37 5.08 -1.08 -2.58 114.58 120.20 2jkr h GLU 33 Ca 0.37 -0.07 -0.02 0.00 -1.00 0.00 0.00 59.36 58.64 2jkr h GLU 33 Cb -0.11 -0.14 -0.01 0.00 0.50 0.00 0.00 28.75 29.00 2jkr h GLU 33 CO -0.09 0.50 0.03 0.93 -1.00 0.00 0.00 179.01 179.38 2jkr h GLU 34 N 0.65 0.25 -0.52 2.33 5.08 -0.47 -0.45 114.58 121.46 2jkr h GLU 34 Ca 0.17 -0.06 0.10 0.00 -1.00 0.00 0.00 59.36 58.57 2jkr h GLU 34 Cb 0.01 -0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.20 2jkr h GLU 34 CO -0.03 0.41 0.36 0.28 -1.00 0.00 0.00 179.01 179.03 2jkr h VAL 35 N 0.04 0.87 0.57 3.13 2.07 -0.86 -1.54 116.25 120.54 2jkr h VAL 35 Ca 0.05 -0.09 -0.03 0.00 0.82 0.00 0.00 66.70 67.45 2jkr h VAL 35 Cb 0.28 0.58 0.01 0.00 -1.52 0.00 0.00 31.29 30.63 2jkr h VAL 35 CO 0.00 0.05 -0.28 -0.74 0.02 0.00 0.00 177.57 176.62 2jkr h HIS 36 N 0.27 -0.72 -0.01 1.57 -0.00 -1.07 -2.10 115.15 113.10 2jkr h HIS 36 Ca 0.24 -0.02 0.00 0.00 -0.00 0.00 0.00 60.37 60.60 2jkr h HIS 36 Cb 0.60 0.24 -0.00 0.00 -0.00 0.00 0.00 27.41 28.25 2jkr h HIS 36 CO -0.00 -0.45 0.63 0.00 -0.00 0.00 0.00 177.93 178.12 2jkr h ALA 37 N -1.41 1.64 0.00 5.26 0.00 -0.12 -1.46 119.26 123.16 2jkr h ALA 37 Ca -0.08 -0.00 -0.38 0.00 0.00 0.00 0.00 54.91 54.45 2jkr h ALA 37 Cb 0.59 0.00 -0.06 0.00 0.00 0.00 0.00 17.79 18.32 2jkr h ALA 37 CO 0.13 -0.63 -2.27 0.28 0.00 0.00 0.00 179.25 176.75 2jkr n VAL 38 N -2.72 1.47 0.00 0.00 0.31 -0.79 -4.47 118.33 112.13 2jkr n VAL 38 Ca -0.01 -0.30 -0.12 0.00 -0.01 0.00 0.00 64.34 63.90 2jkr n VAL 38 Cb 0.66 -1.93 0.00 0.00 -0.91 0.00 0.00 33.84 31.67 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 -0.96 1.32 0.00 2.52 2.07 -0.85 -3.28 116.25 117.08 2jkr h VAL 39 Ca -0.58 -1.94 -0.05 0.00 0.82 0.00 0.00 66.70 64.95 2jkr h VAL 39 Cb 1.50 1.91 -0.01 0.00 -1.52 0.00 0.00 31.29 33.17 2jkr h VAL 39 CO -0.35 0.60 -0.24 0.00 0.02 0.00 0.00 177.57 177.60 2jkr h THR 40 N 0.44 0.71 -0.02 2.57 1.03 -1.50 -2.90 112.91 113.25 2jkr h THR 40 Ca -0.02 -1.04 0.00 0.00 -0.01 0.00 0.00 66.41 65.34 2jkr h THR 40 Cb 1.25 1.66 0.00 0.00 -1.07 0.00 0.00 68.15 69.98 2jkr h THR 40 CO 0.13 0.24 -0.00 0.55 -0.01 0.00 0.00 175.52 176.42 2jkr n VAL 41 N -3.58 0.00 -3.57 0.00 3.14 -1.23 -4.88 118.33 108.21 2jkr n VAL 41 Ca -0.01 -0.25 -0.36 0.00 -2.96 0.00 0.00 64.34 60.76 2jkr n VAL 41 Cb 0.38 0.51 -0.07 0.00 -1.06 0.00 0.00 33.84 33.60 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 -2.01 4.23 -0.56 1.45 0.52 -1.10 -5.02 118.95 116.46 2jkr s ARG 42 Ca 0.38 0.02 0.01 0.00 -0.52 0.00 0.00 55.73 55.61 2jkr s ARG 42 Cb 0.21 -3.44 0.45 0.00 0.52 0.00 0.00 34.95 32.69 2jkr s ARG 42 CO 0.34 0.21 1.79 -0.40 0.02 0.00 0.00 175.30 177.26 2jkr n ASP 43 N 3.70 6.91 0.00 0.23 5.68 -1.26 -4.94 116.55 126.86 2jkr n ASP 43 Ca -0.13 -3.78 0.00 0.00 -0.50 0.00 0.00 54.79 50.39 2jkr n ASP 43 Cb 0.52 -0.80 0.00 0.00 -1.14 0.00 0.00 41.12 39.70 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 -0.85 0.00 0.10 2.12 0.00 -1.26 -4.31 120.51 116.30 2jkr n ALA 44 Ca 0.57 0.00 -0.03 0.00 0.00 0.00 0.00 53.44 53.99 2jkr n ALA 44 Cb 0.74 -0.23 -0.05 0.00 0.00 0.00 0.00 19.45 19.91 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 0.02 0.00 0.00 0.00 3.64 -2.03 -3.45 116.57 114.75 2jkr h LYS 45 Ca 0.00 0.00 -0.03 0.00 -1.27 0.00 0.00 60.65 59.35 2jkr h LYS 45 Cb 0.00 0.00 0.02 0.00 -0.41 0.00 0.00 32.23 31.84 2jkr h LYS 45 CO 0.00 0.76 0.02 0.72 -2.27 0.00 0.00 179.45 178.68 2jkr n HIS 46 N -3.29 -3.31 -4.22 1.91 8.25 -1.26 -5.10 115.22 108.20 2jkr n HIS 46 Ca 0.01 -0.08 -0.24 0.00 -0.26 0.00 0.00 57.72 57.14 2jkr n HIS 46 Cb 0.85 -0.09 -0.08 0.00 1.12 0.00 0.00 29.99 31.79 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 -1.18 2.58 -1.47 1.59 -1.32 -1.26 -4.98 115.64 109.60 2jkr s THR 47 Ca 0.06 -1.81 0.00 0.00 -1.21 0.00 0.00 61.69 58.72 2jkr s THR 47 Cb -0.00 -2.92 0.00 0.00 -1.51 0.00 0.00 72.50 68.07 2jkr s THR 47 CO 0.04 -0.12 0.67 0.59 -2.21 0.00 0.00 174.62 173.60 2jkr n ASN 48 N -1.10 0.49 -4.07 8.08 3.02 -1.26 -4.79 115.26 115.63 2jkr n ASN 48 Ca -0.03 -1.83 -0.20 0.00 -0.03 0.00 0.00 54.58 52.49 2jkr n ASN 48 Cb 0.63 -0.24 -0.15 0.00 -0.61 0.00 0.00 39.78 39.41 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 -1.47 1.04 -0.03 3.10 0.40 -1.26 -2.74 117.98 117.01 2jkr s PHE 49 Ca 0.00 -0.21 -0.02 0.00 -0.60 0.00 0.00 56.93 56.11 2jkr s PHE 49 Cb 0.00 -0.66 0.02 0.00 0.51 0.00 0.00 43.02 42.89 2jkr s PHE 49 CO 0.00 -0.01 0.08 0.14 0.70 0.00 0.00 175.22 176.12 2jkr s VAL 50 N -0.32 -0.03 0.04 -0.44 -7.23 -0.92 -4.97 120.40 106.53 2jkr s VAL 50 Ca 0.04 0.11 -0.37 0.00 -1.81 0.00 0.00 61.98 59.95 2jkr s VAL 50 Cb -0.05 -0.13 -0.16 0.00 0.56 0.00 0.00 36.38 36.60 2jkr s VAL 50 CO -0.00 0.05 1.40 -0.62 -0.31 0.00 0.00 175.10 175.62 2jkr n GLU 51 N 3.70 1.19 -3.63 4.82 1.02 -1.26 -0.48 120.64 125.99 2jkr n GLU 51 Ca -0.21 0.43 -0.28 0.00 -0.02 0.00 0.00 57.16 57.08 2jkr n GLU 51 Cb 0.55 -2.08 -0.16 0.00 -0.02 0.00 0.00 31.44 29.72 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 0.91 0.62 0.00 -0.32 5.36 -0.13 -4.83 117.98 119.59 2jkr s PHE 52 Ca 0.86 -0.82 0.00 0.00 -0.96 0.00 0.00 56.93 56.01 2jkr s PHE 52 Cb -0.96 -0.97 0.00 0.00 -0.34 0.00 0.00 43.02 40.75 2jkr s PHE 52 CO 0.49 -0.69 0.00 0.54 -1.46 0.00 0.00 175.22 174.10 2jkr n ARG 53 N 5.16 0.00 0.00 10.12 1.74 -1.26 -0.59 116.66 131.83 2jkr n ARG 53 Ca -0.06 0.00 0.14 0.00 -0.77 0.00 0.00 57.85 57.15 2jkr n ARG 53 Cb 0.45 0.00 0.52 0.00 -1.02 0.00 0.00 32.46 32.41 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 2.29 1.21 -0.52 0.55 6.94 -1.26 -4.86 115.26 119.61 2jkr n ASN 54 Ca 0.00 -1.25 0.00 0.00 -0.02 0.00 0.00 54.58 53.31 2jkr n ASN 54 Cb 0.00 0.03 0.00 0.00 -2.36 0.00 0.00 39.78 37.45 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 -0.19 -0.32 -4.23 -2.53 3.01 0.24 -4.52 117.46 108.94 2jkr n PHE 55 Ca 0.17 0.00 -0.13 0.00 1.01 0.00 0.00 57.45 58.50 2jkr n PHE 55 Cb 0.33 0.00 -0.10 0.00 -0.01 0.00 0.00 39.48 39.70 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 0.83 1.14 -0.18 -1.08 -2.85 -0.45 -0.96 119.74 116.19 2jkr s LYS 56 Ca 0.00 -1.58 0.01 0.00 -1.00 0.00 0.00 55.97 53.40 2jkr s LYS 56 Cb 0.00 -0.06 0.03 0.00 -2.06 0.00 0.00 37.83 35.74 2jkr s LYS 56 CO 0.00 -0.24 -0.12 0.42 0.10 0.00 0.00 175.35 175.51 2jkr s ILE 57 N -3.85 1.64 0.24 3.79 1.01 0.36 -0.80 121.20 123.59 2jkr s ILE 57 Ca 0.29 -0.86 -0.26 0.00 0.00 0.00 0.00 60.65 59.82 2jkr s ILE 57 Cb 0.07 -1.63 -0.09 0.00 0.01 0.00 0.00 42.46 40.82 2jkr s ILE 57 CO 0.07 0.30 0.86 -0.63 0.00 0.00 0.00 174.94 175.53 2jkr s ILE 58 N 1.43 4.28 -0.17 2.92 -1.09 -0.11 -2.17 121.20 126.28 2jkr s ILE 58 Ca 0.01 1.77 -0.28 0.00 -2.23 0.00 0.00 60.65 59.92 2jkr s ILE 58 Cb -0.15 -4.10 0.10 0.00 -1.58 0.00 0.00 42.46 36.72 2jkr s ILE 58 CO -0.09 0.35 0.84 -0.72 -1.23 0.00 0.00 174.94 174.09 2jkr s TYR 59 N -1.36 -0.58 -0.02 3.97 -0.85 -1.11 -0.62 117.35 116.79 2jkr s TYR 59 Ca 0.42 1.18 0.00 0.00 -0.52 0.00 0.00 57.07 58.16 2jkr s TYR 59 Cb -0.21 0.38 0.02 0.00 0.38 0.00 0.00 41.96 42.52 2jkr s TYR 59 CO 0.26 -0.41 0.00 0.50 -1.52 0.00 0.00 175.55 174.38 2jkr s ARG 60 N -0.54 0.15 0.32 -3.49 3.52 -1.03 -4.76 118.95 113.13 2jkr s ARG 60 Ca -0.03 0.06 -0.27 0.00 -0.13 0.00 0.00 55.73 55.36 2jkr s ARG 60 Cb -0.02 -0.30 -0.09 0.00 -1.56 0.00 0.00 34.95 32.98 2jkr s ARG 60 CO 0.03 -0.09 1.02 0.50 -0.81 0.00 0.00 175.30 175.95 2jkr s ARG 61 N 0.67 4.53 -0.24 5.12 3.52 -1.26 -1.68 118.95 129.61 2jkr s ARG 61 Ca -0.06 1.56 -0.04 0.00 -0.13 0.00 0.00 55.73 57.05 2jkr s ARG 61 Cb -0.09 -2.93 0.08 0.00 -1.56 0.00 0.00 34.95 30.46 2jkr s ARG 61 CO -0.02 0.18 0.11 0.71 -0.81 0.00 0.00 175.30 175.47 2jkr s TYR 62 N -1.41 0.31 0.00 5.12 1.51 0.21 -4.96 117.35 118.12 2jkr s TYR 62 Ca 0.49 -0.67 0.00 0.00 -1.01 0.00 0.00 57.07 55.88 2jkr s TYR 62 Cb -0.25 -0.84 0.00 0.00 -0.11 0.00 0.00 41.96 40.76 2jkr s TYR 62 CO 0.32 -0.70 0.00 0.00 -1.11 0.00 0.00 175.55 174.05 2jkr n ALA 63 N 5.25 0.00 1.52 3.71 0.00 -1.26 -1.55 120.51 128.19 2jkr n ALA 63 Ca -0.06 0.00 0.14 0.00 0.00 0.00 0.00 53.44 53.51 2jkr n ALA 63 Cb 0.45 0.00 0.55 0.00 0.00 0.00 0.00 19.45 20.45 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 3.63 0.00 0.00 -1.26 -4.89 105.19 102.58 2jkr n GLY 64 Ca 0.00 -0.41 -0.36 0.00 0.00 0.00 0.00 46.02 45.25 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 -1.92 3.98 -0.25 0.99 1.43 -0.59 -1.38 118.68 120.94 2jkr s LEU 65 Ca 0.38 0.07 -0.16 0.00 -1.03 0.00 0.00 54.13 53.39 2jkr s LEU 65 Cb 0.20 -2.06 -0.03 0.00 0.03 0.00 0.00 46.19 44.33 2jkr s LEU 65 CO 0.32 0.07 0.42 -0.31 0.23 0.00 0.00 176.35 177.09 2jkr s TYR 66 N 1.00 3.28 -0.44 0.29 2.02 0.50 0.66 117.35 124.65 2jkr s TYR 66 Ca 0.06 0.52 -0.17 0.00 -0.37 0.00 0.00 57.07 57.12 2jkr s TYR 66 Cb -0.14 -2.61 0.04 0.00 -0.40 0.00 0.00 41.96 38.86 2jkr s TYR 66 CO 0.04 -0.20 0.44 -0.06 -1.57 0.00 0.00 175.55 174.20 2jkr s PHE 67 N 1.98 3.18 -0.16 2.71 0.40 -0.67 -1.75 117.98 123.67 2jkr s PHE 67 Ca 0.18 -0.56 -0.04 0.00 -0.60 0.00 0.00 56.93 55.91 2jkr s PHE 67 Cb -0.16 -3.01 -0.03 0.00 0.51 0.00 0.00 43.02 40.33 2jkr s PHE 67 CO 0.09 -0.76 -0.01 0.00 0.70 0.00 0.00 175.22 175.24 2jkr s ILE 69 N 0.26 2.48 -0.09 0.00 1.01 0.20 -0.48 121.20 124.58 2jkr s ILE 69 Ca -0.01 -1.12 -0.24 0.00 0.00 0.00 0.00 60.65 59.27 2jkr s ILE 69 Cb -0.14 -2.24 -0.03 0.00 0.01 0.00 0.00 42.46 40.07 2jkr s ILE 69 CO 0.02 0.26 0.73 0.00 0.00 0.00 0.00 174.94 175.96 2jkr s VAL 71 N 1.13 0.59 0.69 0.00 -7.23 0.02 -0.27 120.40 115.34 2jkr s VAL 71 Ca 0.38 -1.94 -0.16 0.00 -1.81 0.00 0.00 61.98 58.44 2jkr s VAL 71 Cb -0.18 -1.86 0.02 0.00 0.56 0.00 0.00 36.38 34.92 2jkr s VAL 71 CO 0.17 -0.70 1.24 -1.81 -0.31 0.00 0.00 175.10 173.70 2jkr s ASP 72 N -3.08 4.37 0.24 4.85 1.01 -0.43 -1.34 116.67 122.29 2jkr s ASP 72 Ca 0.17 2.48 -0.05 0.00 0.71 0.00 0.00 52.55 55.86 2jkr s ASP 72 Cb 0.06 -2.60 0.26 0.00 1.01 0.00 0.00 42.92 41.64 2jkr s ASP 72 CO -0.01 -2.15 1.78 0.58 0.21 0.00 0.00 175.17 175.58 2jkr h VAL 73 N 0.09 1.25 0.00 -1.27 2.07 -1.89 -2.03 116.25 114.46 2jkr h VAL 73 Ca -0.49 -0.87 0.00 0.00 0.82 0.00 0.00 66.70 66.15 2jkr h VAL 73 Cb 1.31 0.54 0.00 0.00 -1.52 0.00 0.00 31.29 31.63 2jkr h VAL 73 CO 0.51 0.34 0.00 -0.46 0.02 0.00 0.00 177.57 177.98 2jkr n ASN 74 N -4.26 0.87 -4.89 0.57 0.23 -1.26 -4.88 115.26 101.64 2jkr n ASN 74 Ca 0.05 -1.68 -0.31 0.00 -0.53 0.00 0.00 54.58 52.11 2jkr n ASN 74 Cb 0.23 -0.42 -0.05 0.00 -2.08 0.00 0.00 39.78 37.46 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 -0.14 6.55 -0.48 0.53 1.01 -0.76 -5.00 116.67 118.38 2jkr s ASP 75 Ca 0.00 0.82 -0.28 0.00 0.71 0.00 0.00 52.55 53.80 2jkr s ASP 75 Cb 0.00 -2.19 -0.00 0.00 1.01 0.00 0.00 42.92 41.74 2jkr s ASP 75 CO 0.00 -0.10 1.58 0.21 0.21 0.00 0.00 175.17 177.07 2jkr s ASN 76 N -2.62 5.98 0.11 0.27 3.84 -1.26 -4.93 114.94 116.33 2jkr s ASN 76 Ca 0.46 0.67 -0.24 0.00 0.21 0.00 0.00 52.86 53.96 2jkr s ASN 76 Cb -0.11 -2.54 -0.07 0.00 -0.55 0.00 0.00 41.25 37.98 2jkr s ASN 76 CO 0.24 -1.76 1.68 0.78 -2.79 0.00 0.00 177.10 175.25 2jkr h ASN 77 N 12.07 -0.42 -0.52 -4.21 2.35 -1.95 -2.30 115.58 120.60 2jkr h ASN 77 Ca -0.28 0.06 -0.05 0.00 -0.55 0.00 0.00 56.30 55.48 2jkr h ASN 77 Cb 1.13 0.18 -0.03 0.00 0.05 0.00 0.00 38.32 39.65 2jkr h ASN 77 CO 1.13 -0.20 0.15 -0.07 -1.65 0.00 0.00 177.43 176.79 2jkr h LEU 78 N -0.24 0.81 -0.07 1.61 3.38 -1.98 0.35 115.31 119.16 2jkr h LEU 78 Ca 0.05 -0.14 0.03 0.00 0.09 0.00 0.00 57.88 57.92 2jkr h LEU 78 Cb 0.30 -0.21 -0.06 0.00 0.09 0.00 0.00 40.66 40.78 2jkr h LEU 78 CO -0.14 0.78 -0.46 0.00 0.09 0.00 0.00 178.44 178.71 2jkr h ALA 79 N 1.33 -0.71 0.00 1.53 0.00 -1.84 -2.17 119.26 117.40 2jkr h ALA 79 Ca 0.19 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 55.06 2jkr h ALA 79 Cb 0.28 0.83 0.00 0.00 0.00 0.00 0.00 17.79 18.90 2jkr h ALA 79 CO -0.00 -0.99 0.00 1.88 0.00 0.00 0.00 179.25 180.14 2jkr h TYR 80 N -0.56 0.00 -0.01 0.00 -1.99 -1.12 -0.68 116.97 112.61 2jkr h TYR 80 Ca 0.05 0.00 -0.17 0.00 2.00 0.00 0.00 58.73 60.61 2jkr h TYR 80 Cb 0.66 0.00 -0.02 0.00 2.00 0.00 0.00 36.73 39.37 2jkr h TYR 80 CO -0.49 0.00 -0.77 1.25 -0.00 0.00 0.00 178.16 178.15 2jkr h LEU 81 N 0.00 0.09 0.10 3.88 5.85 -0.40 -3.00 115.31 121.83 2jkr h LEU 81 Ca 0.00 -0.07 -0.32 0.00 0.84 0.00 0.00 57.88 58.33 2jkr h LEU 81 Cb 0.57 -0.03 -0.02 0.00 0.37 0.00 0.00 40.66 41.56 2jkr h LEU 81 CO 0.00 0.82 -1.74 -0.33 -0.34 0.00 0.00 178.44 176.86 2jkr h GLU 82 N 0.04 0.20 -0.11 1.25 4.39 -0.93 -3.06 114.58 116.37 2jkr h GLU 82 Ca -0.02 -0.35 0.01 0.00 0.34 0.00 0.00 59.36 59.35 2jkr h GLU 82 Cb 1.36 0.13 -0.02 0.00 -0.10 0.00 0.00 28.75 30.12 2jkr h GLU 82 CO 0.11 1.01 -0.12 0.00 -1.16 0.00 0.00 179.01 178.85 2jkr h ALA 83 N 0.45 -0.35 -0.66 3.43 0.00 -1.22 0.57 119.26 121.48 2jkr h ALA 83 Ca -0.32 0.00 0.12 0.00 0.00 0.00 0.00 54.91 54.71 2jkr h ALA 83 Cb 2.03 0.85 -0.12 0.00 0.00 0.00 0.00 17.79 20.55 2jkr h ALA 83 CO 0.12 -0.41 -0.22 -0.89 0.00 0.00 0.00 179.25 177.85 2jkr n ILE 84 N -3.31 -0.32 -0.15 0.00 5.41 -1.13 -0.08 119.36 119.77 2jkr n ILE 84 Ca -0.01 1.54 -0.09 0.00 1.00 0.00 0.00 62.75 65.19 2jkr n ILE 84 Cb 0.07 -2.07 -0.00 0.00 -0.71 0.00 0.00 39.64 36.92 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 0.71 0.00 1.39 2.76 -0.50 -1.73 115.15 117.78 2jkr h HIS 85 Ca 0.27 -0.08 0.00 0.00 -2.20 0.00 0.00 60.37 58.36 2jkr h HIS 85 Cb 0.44 -0.20 0.00 0.00 1.55 0.00 0.00 27.41 29.19 2jkr h HIS 85 CO -0.55 0.66 0.00 0.27 -1.30 0.00 0.00 177.93 177.01 2jkr n ASN 86 N -4.54 0.72 -0.04 3.26 2.04 0.17 -1.23 115.26 115.64 2jkr n ASN 86 Ca 0.00 0.58 -0.13 0.00 -0.44 0.00 0.00 54.58 54.59 2jkr n ASN 86 Cb 0.20 -0.77 -0.08 0.00 -2.53 0.00 0.00 39.78 36.60 2jkr n ASN 86 CO 0.00 0.00 0.00 0.15 -0.44 0.00 0.00 177.26 176.97 2jkr h PHE 87 N 0.00 0.23 -0.66 -2.53 3.57 -0.87 -1.61 116.94 115.06 2jkr h PHE 87 Ca 0.00 -0.06 0.03 0.00 3.53 0.00 0.00 57.97 61.47 2jkr h PHE 87 Cb 0.67 -0.05 -0.04 0.00 2.79 0.00 0.00 35.95 39.31 2jkr h PHE 87 CO 0.00 0.58 0.40 0.28 -2.23 0.00 0.00 178.31 177.34 2jkr h VAL 88 N -0.18 1.06 -0.39 1.41 2.07 -0.64 -1.14 116.25 118.45 2jkr h VAL 88 Ca 0.02 -0.27 -0.01 0.00 0.82 0.00 0.00 66.70 67.26 2jkr h VAL 88 Cb 0.52 0.21 -0.02 0.00 -1.52 0.00 0.00 31.29 30.48 2jkr h VAL 88 CO 0.02 0.14 0.21 -0.33 0.02 0.00 0.00 177.57 177.63 2jkr h GLU 89 N 0.78 0.53 -0.21 1.57 5.08 -1.06 -0.70 114.58 120.57 2jkr h GLU 89 Ca 0.27 -0.05 -0.06 0.00 -1.00 0.00 0.00 59.36 58.53 2jkr h GLU 89 Cb 0.05 -0.11 -0.01 0.00 0.50 0.00 0.00 28.75 29.18 2jkr h GLU 89 CO -0.12 0.39 -0.08 0.28 -1.00 0.00 0.00 179.01 178.48 2jkr h VAL 90 N 0.54 1.30 -0.98 3.13 2.07 -0.71 -2.64 116.25 118.95 2jkr h VAL 90 Ca 0.14 -1.12 0.09 0.00 0.82 0.00 0.00 66.70 66.63 2jkr h VAL 90 Cb 0.02 1.58 -0.07 0.00 -1.52 0.00 0.00 31.29 31.30 2jkr h VAL 90 CO -0.02 0.34 0.63 -0.07 0.02 0.00 0.00 177.57 178.47 2jkr h LEU 91 N 0.15 0.96 -0.98 2.57 3.38 -0.11 0.12 115.31 121.39 2jkr h LEU 91 Ca 0.05 0.02 -0.05 0.00 0.09 0.00 0.00 57.88 58.00 2jkr h LEU 91 Cb 0.56 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 41.13 2jkr h LEU 91 CO 0.03 0.57 -0.23 -1.13 0.09 0.00 0.00 178.44 177.77 2jkr h ASN 92 N 1.06 0.00 0.14 -0.43 -0.00 -1.15 -0.41 115.58 114.80 2jkr h ASN 92 Ca 0.45 0.00 -0.21 0.00 -0.00 0.00 0.00 56.30 56.54 2jkr h ASN 92 Cb 0.32 0.00 0.02 0.00 -0.00 0.00 0.00 38.32 38.66 2jkr h ASN 92 CO -0.20 0.23 -0.95 -0.33 -0.00 0.00 0.00 177.43 176.17 2jkr h GLU 93 N 0.00 0.29 -0.08 6.67 4.39 -0.80 -1.10 114.58 123.95 2jkr h GLU 93 Ca -0.00 -0.50 -0.00 0.00 0.34 0.00 0.00 59.36 59.19 2jkr h GLU 93 Cb 0.80 0.19 -0.00 0.00 -0.10 0.00 0.00 28.75 29.64 2jkr h GLU 93 CO 0.03 1.24 0.04 -0.92 -1.16 0.00 0.00 179.01 178.24 2jkr h TYR 94 N -0.35 0.12 0.00 4.33 3.20 -0.74 -3.21 116.97 120.32 2jkr h TYR 94 Ca -0.18 -0.01 0.00 0.00 3.14 0.00 0.00 58.73 61.69 2jkr h TYR 94 Cb 1.68 -0.04 0.00 0.00 1.54 0.00 0.00 36.73 39.91 2jkr h TYR 94 CO 0.18 0.18 -0.53 1.19 -1.64 0.00 0.00 178.16 177.55 2jkr n PHE 95 N -4.97 0.11 -1.91 -3.82 3.01 -0.17 -5.06 117.46 104.65 2jkr n PHE 95 Ca -0.06 0.03 0.00 0.00 1.01 0.00 0.00 57.45 58.43 2jkr n PHE 95 Cb 0.08 -0.34 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 -3.37 -4.12 1.38 -0.00 -0.44 -4.49 115.22 102.56 2jkr n HIS 96 Ca 0.05 2.02 -0.41 0.00 0.46 0.00 0.00 57.72 59.84 2jkr n HIS 96 Cb 0.36 -2.62 -0.01 0.00 -0.12 0.00 0.00 29.99 27.60 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 1.77 -2.62 -4.66 0.26 3.02 -1.09 -4.87 115.26 107.07 2jkr n ASN 97 Ca 0.00 -1.27 -0.36 0.00 -0.03 0.00 0.00 54.58 52.92 2jkr n ASN 97 Cb 0.00 -1.79 0.09 0.00 -0.61 0.00 0.00 39.78 37.47 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 -4.87 3.26 -4.01 2.41 3.14 -1.26 -5.05 118.33 111.96 2jkr n VAL 98 Ca -0.18 -0.37 -0.12 0.00 -2.96 0.00 0.00 64.34 60.71 2jkr n VAL 98 Cb 0.61 -1.23 -0.03 0.00 -1.06 0.00 0.00 33.84 32.12 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 2.13 0.06 -0.17 0.00 5.08 -1.96 -2.04 114.58 117.68 2jkr h GLU 100 Ca -0.28 -0.00 0.04 0.00 -1.00 0.00 0.00 59.36 58.11 2jkr h GLU 100 Cb 1.24 -0.01 -0.04 0.00 0.50 0.00 0.00 28.75 30.44 2jkr h GLU 100 CO 0.38 0.04 -0.08 -0.07 -1.00 0.00 0.00 179.01 178.28 2jkr h LEU 101 N 0.06 -0.27 -0.76 1.33 3.38 -1.99 -1.31 115.31 115.75 2jkr h LEU 101 Ca 0.39 0.07 0.18 0.00 0.09 0.00 0.00 57.88 58.60 2jkr h LEU 101 Cb 0.66 0.15 -0.13 0.00 0.09 0.00 0.00 40.66 41.43 2jkr h LEU 101 CO -0.69 -0.11 0.09 0.44 0.09 0.00 0.00 178.44 178.26 2jkr h ASP 102 N -0.06 -0.19 0.42 -0.43 5.19 -1.78 0.25 116.42 119.82 2jkr h ASP 102 Ca 0.09 0.18 0.00 0.00 -0.62 0.00 0.00 57.03 56.68 2jkr h ASP 102 Cb 0.20 0.29 0.00 0.00 0.18 0.00 0.00 39.33 40.00 2jkr h ASP 102 CO -0.21 -0.14 0.00 -0.07 -3.12 0.00 0.00 179.24 175.70 2jkr h LEU 103 N 0.16 0.00 0.00 1.55 3.38 -1.18 0.10 115.31 119.33 2jkr h LEU 103 Ca 0.43 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.40 2jkr h LEU 103 Cb 0.77 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.52 2jkr h LEU 103 CO -0.62 0.00 -0.34 0.52 0.09 0.00 0.00 178.44 178.10 2jkr n VAL 104 N -3.06 0.91 0.33 1.22 0.31 0.72 -2.99 118.33 115.78 2jkr n VAL 104 Ca -0.01 0.32 0.22 0.00 -0.01 0.00 0.00 64.34 64.85 2jkr n VAL 104 Cb 0.17 -2.07 1.14 0.00 -0.91 0.00 0.00 33.84 32.16 2jkr n VAL 104 CO 0.00 0.00 0.00 -0.26 -1.32 0.00 0.00 176.83 175.25 2jkr h PHE 105 N -0.64 0.00 -0.28 3.52 -1.00 -1.13 -0.71 116.94 116.70 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 0.34 0.00 0.00 0.00 3.61 0.00 0.00 35.95 39.90 2jkr h PHE 105 CO -0.15 0.00 0.00 0.09 -1.61 0.00 0.00 178.31 176.65 2jkr n ASN 106 N -3.15 3.60 -0.30 2.17 3.02 0.35 -4.83 115.26 116.12 2jkr n ASN 106 Ca -0.03 -2.72 0.11 0.00 -0.03 0.00 0.00 54.58 51.92 2jkr n ASN 106 Cb 0.10 -0.45 0.24 0.00 -0.61 0.00 0.00 39.78 39.07 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 1.86 0.10 -0.70 3.10 -5.15 -1.02 0.14 116.94 115.27 2jkr h PHE 107 Ca 0.00 0.06 0.09 0.00 -0.20 0.00 0.00 57.97 57.92 2jkr h PHE 107 Cb 1.23 0.10 -0.04 0.00 0.22 0.00 0.00 35.95 37.45 2jkr h PHE 107 CO 0.42 -0.29 0.46 0.10 -2.00 0.00 0.00 178.31 177.00 2jkr h TYR 108 N 0.11 0.64 0.00 6.09 -0.00 -1.88 -1.74 116.97 120.20 2jkr h TYR 108 Ca 0.52 0.02 0.00 0.00 0.00 0.00 0.00 58.73 59.27 2jkr h TYR 108 Cb 1.02 -0.21 0.00 0.00 0.00 0.00 0.00 36.73 37.54 2jkr h TYR 108 CO -0.39 0.31 -0.61 0.36 -0.00 0.00 0.00 178.16 177.83 2jkr n LYS 109 N -4.49 0.17 -0.14 0.10 2.85 0.46 -3.74 118.16 113.38 2jkr n LYS 109 Ca 0.11 0.04 -0.04 0.00 -1.05 0.00 0.00 58.31 57.37 2jkr n LYS 109 Cb 0.32 -1.59 0.04 0.00 -0.65 0.00 0.00 35.03 33.15 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 0.78 -0.87 0.58 2.07 -1.01 -2.57 116.25 115.23 2jkr h VAL 110 Ca 0.00 -0.08 0.10 0.00 0.82 0.00 0.00 66.70 67.54 2jkr h VAL 110 Cb 0.64 0.52 -0.06 0.00 -1.52 0.00 0.00 31.29 30.87 2jkr h VAL 110 CO 0.00 0.04 0.56 1.88 0.02 0.00 0.00 177.57 180.07 2jkr h TYR 111 N 0.23 0.89 -0.08 1.57 -1.99 -1.63 -1.05 116.97 114.92 2jkr h TYR 111 Ca 0.21 0.02 -0.12 0.00 2.00 0.00 0.00 58.73 60.85 2jkr h TYR 111 Cb 0.26 -0.29 -0.01 0.00 2.00 0.00 0.00 36.73 38.69 2jkr h TYR 111 CO -0.20 0.40 -0.47 1.79 -0.00 0.00 0.00 178.16 179.67 2jkr h THR 112 N 0.82 1.34 0.63 -2.88 1.35 -1.62 -1.53 112.91 111.02 2jkr h THR 112 Ca 0.41 -1.67 -0.03 0.00 -0.55 0.00 0.00 66.41 64.57 2jkr h THR 112 Cb 0.46 1.80 0.01 0.00 -1.73 0.00 0.00 68.15 68.69 2jkr h THR 112 CO -0.17 0.49 -0.30 0.58 -0.25 0.00 0.00 175.52 175.87 2jkr h VAL 113 N 0.17 0.17 -0.64 6.82 2.07 -1.21 -2.71 116.25 120.91 2jkr h VAL 113 Ca 0.01 -0.33 0.10 0.00 0.82 0.00 0.00 66.70 67.29 2jkr h VAL 113 Cb 0.90 0.24 -0.11 0.00 -1.52 0.00 0.00 31.29 30.80 2jkr h VAL 113 CO 0.07 0.02 -0.43 0.58 0.02 0.00 0.00 177.57 177.83 2jkr h VAL 114 N -1.13 0.08 0.00 2.57 2.07 -1.11 0.35 116.25 119.08 2jkr h VAL 114 Ca -0.09 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.43 2jkr h VAL 114 Cb 0.69 0.08 0.00 0.00 -1.52 0.00 0.00 31.29 30.54 2jkr h VAL 114 CO 0.14 0.00 0.00 0.47 0.02 0.00 0.00 177.57 178.20 2jkr n ASP 115 N -5.41 0.53 0.11 0.57 10.43 -0.58 -0.58 116.55 121.63 2jkr n ASP 115 Ca 0.03 0.66 -0.02 0.00 2.57 0.00 0.00 54.79 58.03 2jkr n ASP 115 Cb 0.35 -0.77 0.07 0.00 1.84 0.00 0.00 41.12 42.61 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 -0.59 -3.36 114.58 113.97 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 0.24 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.83 2jkr h GLU 116 CO 0.00 0.72 -1.17 -1.33 -1.18 0.00 0.00 179.01 176.05 2jkr n MET 117 N -3.55 1.35 -3.71 1.92 2.81 -0.06 -2.82 117.12 113.06 2jkr n MET 117 Ca -0.00 -0.07 -0.11 0.00 -1.81 0.00 0.00 57.70 55.71 2jkr n MET 117 Cb 0.73 -1.27 -0.11 0.00 -0.71 0.00 0.00 33.22 31.86 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 -2.70 -0.52 -0.11 2.03 0.40 0.25 -0.75 117.98 116.59 2jkr s PHE 118 Ca 0.00 1.14 -0.07 0.00 -0.60 0.00 0.00 56.93 57.41 2jkr s PHE 118 Cb 0.10 0.20 0.04 0.00 0.51 0.00 0.00 43.02 43.88 2jkr s PHE 118 CO 0.61 -0.30 0.28 -1.17 0.70 0.00 0.00 175.22 175.34 2jkr s LEU 119 N 1.17 0.43 -1.45 -0.37 2.96 -0.50 -3.78 118.68 117.14 2jkr s LEU 119 Ca -0.08 0.58 -0.05 0.00 -0.22 0.00 0.00 54.13 54.36 2jkr s LEU 119 Cb -0.08 0.86 0.01 0.00 0.50 0.00 0.00 46.19 47.48 2jkr s LEU 119 CO -0.10 -0.16 0.69 0.00 -1.32 0.00 0.00 176.35 175.46 2jkr n ALA 120 N 4.01 -0.98 0.00 5.97 0.00 -1.26 -2.41 120.51 125.83 2jkr n ALA 120 Ca -0.23 0.30 0.00 0.00 0.00 0.00 0.00 53.44 53.51 2jkr n ALA 120 Cb 0.54 -4.04 0.00 0.00 0.00 0.00 0.00 19.45 15.95 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 -1.58 2.59 3.73 0.00 0.00 -1.26 -4.90 105.19 103.78 2jkr n GLY 121 Ca -0.09 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.68 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 -0.21 2.64 0.39 1.61 0.41 -1.01 0.77 118.70 123.29 2jkr s GLU 122 Ca 0.00 -1.07 -0.27 0.00 -0.41 0.00 0.00 54.97 53.22 2jkr s GLU 122 Cb 0.00 -2.46 -0.11 0.00 -1.78 0.00 0.00 34.13 29.78 2jkr s GLU 122 CO 0.00 0.44 1.44 -0.89 -0.49 0.00 0.00 175.26 175.76 2jkr n ILE 123 N -0.51 2.17 0.00 -1.63 5.41 -1.26 -1.41 119.36 122.13 2jkr n ILE 123 Ca -0.08 -0.50 0.00 0.00 1.00 0.00 0.00 62.75 63.17 2jkr n ILE 123 Cb 0.56 -1.87 0.00 0.00 -0.71 0.00 0.00 39.64 37.62 2jkr n ILE 123 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 176.55 175.41 2jkr n ARG 124 N 0.32 0.00 -3.99 0.38 0.63 0.08 -4.74 116.66 109.34 2jkr n ARG 124 Ca 0.03 0.00 -0.35 0.00 -0.92 0.00 0.00 57.85 56.60 2jkr n ARG 124 Cb 0.39 -0.05 -0.06 0.00 0.45 0.00 0.00 32.46 33.18 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 3.31 -0.07 -0.14 0.41 -1.13 -4.98 118.70 115.78 2jkr s GLU 125 Ca 0.00 -0.26 0.07 0.00 -0.41 0.00 0.00 54.97 54.37 2jkr s GLU 125 Cb 0.00 -3.06 -0.10 0.00 -1.78 0.00 0.00 34.13 29.19 2jkr s GLU 125 CO 0.00 0.73 0.05 0.25 -0.49 0.00 0.00 175.26 175.80 2jkr n THR 126 N 1.69 0.48 -2.06 3.63 -2.24 -1.26 -4.56 114.28 109.95 2jkr n THR 126 Ca -0.17 -0.32 -0.38 0.00 -2.27 0.00 0.00 64.05 60.91 2jkr n THR 126 Cb 0.54 -0.66 -0.03 0.00 -2.10 0.00 0.00 70.33 68.08 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 -3.86 5.31 0.52 3.42 0.15 -1.26 -4.84 113.70 113.14 2jkr s SER 127 Ca -0.04 0.27 0.31 0.00 0.70 0.00 0.00 55.95 57.19 2jkr s SER 127 Cb 0.03 -2.53 1.45 0.00 -1.71 0.00 0.00 66.02 63.26 2jkr s SER 127 CO 0.33 -2.37 1.85 1.56 1.20 0.00 0.00 173.24 175.81 2jkr h GLN 128 N 14.63 0.06 0.54 5.44 4.20 -1.93 -1.17 115.11 136.88 2jkr h GLN 128 Ca -0.25 -0.00 -0.03 0.00 0.06 0.00 0.00 58.65 58.43 2jkr h GLN 128 Cb 1.15 -0.01 0.01 0.00 0.30 0.00 0.00 27.48 28.93 2jkr h GLN 128 CO 1.22 0.04 -0.26 1.15 -0.67 0.00 0.00 178.83 180.31 2jkr h THR 129 N 0.06 0.36 -0.29 -0.54 2.02 -1.99 -0.86 112.91 111.67 2jkr h THR 129 Ca 0.49 -0.33 -0.04 0.00 0.77 0.00 0.00 66.41 67.31 2jkr h THR 129 Cb 1.86 0.48 -0.01 0.00 -1.74 0.00 0.00 68.15 68.73 2jkr h THR 129 CO -0.04 0.04 0.05 0.11 0.37 0.00 0.00 175.52 176.05 2jkr h LYS 130 N -0.96 0.49 -0.53 6.66 1.57 -1.74 -0.20 116.57 121.86 2jkr h LYS 130 Ca -0.07 -0.13 0.01 0.00 -1.87 0.00 0.00 60.65 58.59 2jkr h LYS 130 Cb 0.63 -0.06 -0.03 0.00 0.08 0.00 0.00 32.23 32.86 2jkr h LYS 130 CO 0.12 0.59 0.35 -0.24 -0.57 0.00 0.00 179.45 179.71 2jkr h VAL 131 N 0.31 1.11 -0.08 0.50 3.04 -1.29 -0.13 116.25 119.70 2jkr h VAL 131 Ca 0.09 -0.23 -0.14 0.00 -1.01 0.00 0.00 66.70 65.41 2jkr h VAL 131 Cb 0.34 0.38 0.01 0.00 -2.01 0.00 0.00 31.29 30.01 2jkr h VAL 131 CO 0.01 0.12 -0.49 -0.07 -1.01 0.00 0.00 177.57 176.13 2jkr h LEU 132 N 0.67 0.56 -0.96 3.16 3.38 -1.00 -2.33 115.31 118.80 2jkr h LEU 132 Ca 0.20 -0.66 0.17 0.00 0.09 0.00 0.00 57.88 57.67 2jkr h LEU 132 Cb -0.02 -0.17 -0.10 0.00 0.09 0.00 0.00 40.66 40.46 2jkr h LEU 132 CO -0.05 1.14 0.56 0.50 0.09 0.00 0.00 178.44 180.69 2jkr h LYS 133 N 0.03 0.73 0.10 1.13 3.64 -0.08 -1.50 116.57 120.62 2jkr h LYS 133 Ca -0.04 -0.04 -0.00 0.00 -1.27 0.00 0.00 60.65 59.29 2jkr h LYS 133 Cb 1.15 -0.17 0.00 0.00 -0.41 0.00 0.00 32.23 32.80 2jkr h LYS 133 CO 0.10 0.49 -0.05 0.37 -2.27 0.00 0.00 179.45 178.09 2jkr h GLN 134 N 0.76 -0.13 -1.11 1.90 5.75 -1.10 -2.43 115.11 118.75 2jkr h GLN 134 Ca 0.53 0.01 0.31 0.00 -0.15 0.00 0.00 58.65 59.35 2jkr h GLN 134 Cb 0.77 0.03 -0.07 0.00 1.07 0.00 0.00 27.48 29.27 2jkr h GLN 134 CO -0.36 0.38 0.75 -0.07 -2.65 0.00 0.00 178.83 176.88 2jkr h LEU 135 N -0.78 0.24 0.00 -2.39 3.38 -1.06 0.13 115.31 114.84 2jkr h LEU 135 Ca -0.01 0.05 0.00 0.00 0.09 0.00 0.00 57.88 58.01 2jkr h LEU 135 Cb 0.57 0.01 0.00 0.00 0.09 0.00 0.00 40.66 41.33 2jkr h LEU 135 CO 0.02 0.03 -0.51 -0.07 0.09 0.00 0.00 178.44 178.01 2jkr h LEU 136 N 0.20 0.00 0.02 1.67 3.38 -1.28 -3.30 115.31 116.00 2jkr h LEU 136 Ca 0.59 -0.05 -0.04 0.00 0.09 0.00 0.00 57.88 58.46 2jkr h LEU 136 Cb 1.88 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.63 2jkr h LEU 136 CO -0.17 0.03 -0.18 -0.03 0.09 0.00 0.00 178.44 178.18 2jkr h MET 137 N 0.00 0.09 -6.86 1.13 4.05 -0.29 -3.37 114.93 109.67 2jkr h MET 137 Ca 0.00 -0.12 -0.37 0.00 -0.28 0.00 0.00 59.70 58.93 2jkr h MET 137 Cb 0.90 0.04 0.21 0.00 -0.80 0.00 0.00 31.60 31.95 2jkr h MET 137 CO 0.00 0.97 -0.19 1.28 0.23 0.00 0.00 176.91 179.21 2jkr n LEU 138 N -4.54 -0.83 0.00 3.39 4.77 -0.32 -2.62 117.00 116.85 2jkr n LEU 138 Ca -0.10 -0.66 0.00 0.00 -0.03 0.00 0.00 56.01 55.22 2jkr n LEU 138 Cb 0.51 -1.03 0.00 0.00 -2.33 0.00 0.00 43.42 40.57 2jkr n LEU 138 CO 0.37 -4.17 0.00 1.67 -1.33 0.00 0.00 177.39 173.93 2jkr n GLN 139 N -5.09 0.00 0.00 3.23 -0.06 -1.26 -4.36 117.38 109.84 2jkr n GLN 139 Ca 0.10 0.00 0.14 0.00 -2.00 0.00 0.00 57.00 55.24 2jkr n GLN 139 Cb 0.56 -0.29 0.50 0.00 -4.06 0.00 0.00 30.24 26.96 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 1.01 0.87 -4.71 1.69 3.41 -1.08 -4.90 113.62 109.92 2jkr n SER 140 Ca 0.00 -0.88 -0.42 0.00 -0.26 0.00 0.00 58.87 57.31 2jkr n SER 140 Cb 0.00 0.04 -0.03 0.00 -0.26 0.00 0.00 64.21 63.95 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 -2.39 4.36 0.00 1.04 1.43 -1.25 -5.14 118.68 116.73 2jkr s LEU 141 Ca 0.29 1.56 0.00 0.00 -1.03 0.00 0.00 54.13 54.95 2jkr s LEU 141 Cb 0.20 -3.47 0.00 0.00 0.03 0.00 0.00 46.19 42.95 2jkr s LEU 141 CO 0.47 -0.23 0.34 1.21 0.23 0.00 0.00 176.35 178.38