#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2jkj s SER 1 N 0.00 1.10 -0.14 1.61 1.04 -1.25 -5.00 113.70 111.06 2jkj s SER 1 Ca 0.00 -0.17 -0.07 0.00 0.48 0.00 0.00 55.95 56.19 2jkj s SER 1 Cb 0.00 -0.21 -0.04 0.00 0.10 0.00 0.00 66.02 65.87 2jkj s SER 1 CO 0.00 0.08 0.11 0.12 0.98 0.00 0.00 173.24 174.53 2jkj s PHE 2 N 0.01 3.47 -0.22 5.02 2.19 -1.26 -2.03 117.98 125.16 2jkj s PHE 2 Ca 0.00 0.40 -0.02 0.00 0.33 0.00 0.00 56.93 57.65 2jkj s PHE 2 Cb -0.06 -1.97 0.01 0.00 -1.31 0.00 0.00 43.02 39.69 2jkj s PHE 2 CO -0.00 0.56 -0.10 0.99 1.83 0.00 0.00 175.22 178.50 2jkj s THR 3 N -0.62 2.78 -0.13 0.12 2.01 -0.14 -4.98 115.64 114.67 2jkj s THR 3 Ca 0.12 -0.81 -0.29 0.00 0.31 0.00 0.00 61.69 61.02 2jkj s THR 3 Cb -0.12 -2.28 -0.04 0.00 0.01 0.00 0.00 72.50 70.07 2jkj s THR 3 CO 0.02 0.39 1.68 -2.84 -0.69 0.00 0.00 174.62 173.19 2jkj s PRO 4 N 1.37 3.95 -0.50 4.92 0.02 -1.26 -1.68 135.00 141.81 2jkj s PRO 4 Ca 0.04 1.96 0.06 0.00 0.02 0.00 0.00 61.00 63.08 2jkj s PRO 4 Cb -0.15 -4.04 0.21 0.00 0.02 0.00 0.00 34.50 30.55 2jkj s PRO 4 CO -0.07 -1.12 0.80 0.45 -0.33 0.00 0.00 177.00 176.73 2jkj n SER 5 N 7.99 -3.19 0.00 2.53 2.88 -0.47 -4.95 113.62 118.41 2jkj n SER 5 Ca 0.19 -3.01 0.00 0.00 -1.33 0.00 0.00 58.87 54.71 2jkj n SER 5 Cb 0.44 1.76 0.00 0.00 -0.75 0.00 0.00 64.21 65.66 2jkj n SER 5 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2jkj n GLY 6 N 2.43 -2.26 3.94 0.46 0.00 -1.00 -3.63 105.19 105.13 2jkj n GLY 6 Ca 0.14 -1.23 -0.24 0.00 0.00 0.00 0.00 46.02 44.69 2jkj n GLY 6 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 2jkj s THR 7 N -2.22 2.44 -0.13 2.61 -4.23 -1.26 -4.44 115.64 108.40 2jkj s THR 7 Ca 0.00 -0.40 -0.04 0.00 -1.18 0.00 0.00 61.69 60.07 2jkj s THR 7 Cb 0.00 -3.01 -0.03 0.00 1.34 0.00 0.00 72.50 70.79 2jkj s THR 7 CO 0.00 -0.01 0.02 -0.89 -0.54 0.00 0.00 174.62 173.20 2jkj s THR 8 N -3.07 4.42 -0.11 3.99 2.01 -1.26 -1.67 115.64 119.95 2jkj s THR 8 Ca 0.59 -0.19 0.00 0.00 0.31 0.00 0.00 61.69 62.41 2jkj s THR 8 Cb -0.11 -2.92 -0.02 0.00 0.01 0.00 0.00 72.50 69.46 2jkj s THR 8 CO 0.42 0.54 -0.11 -0.83 -0.69 0.00 0.00 174.62 173.96 2jkj s GLY 9 N -0.26 1.59 -0.15 4.40 0.00 0.32 -4.97 107.32 108.24 2jkj s GLY 9 Ca 0.06 -0.90 0.01 0.00 0.00 0.00 0.00 44.72 43.89 2jkj s GLY 9 CO 0.02 -0.38 -0.16 -1.59 0.00 0.00 0.00 173.10 170.99 2jkj s THR 10 N -0.08 2.64 -0.35 0.90 2.01 -1.26 -1.13 115.64 118.37 2jkj s THR 10 Ca -0.01 -0.78 -0.12 0.00 0.31 0.00 0.00 61.69 61.09 2jkj s THR 10 Cb -0.14 -2.11 0.01 0.00 0.01 0.00 0.00 72.50 70.27 2jkj s THR 10 CO 0.03 0.52 0.21 -0.89 -0.69 0.00 0.00 174.62 173.80 2jkj s THR 11 N 0.74 4.84 -0.08 -0.82 2.01 -0.18 -4.96 115.64 117.19 2jkj s THR 11 Ca -0.07 -0.54 -0.01 0.00 0.31 0.00 0.00 61.69 61.38 2jkj s THR 11 Cb -0.16 -3.58 -0.03 0.00 0.01 0.00 0.00 72.50 68.75 2jkj s THR 11 CO 0.01 -0.10 -0.03 -0.54 -0.69 0.00 0.00 174.62 173.27 2jkj s LYS 12 N 1.63 2.88 -0.12 4.92 1.02 -1.26 -1.38 119.74 127.42 2jkj s LYS 12 Ca 0.04 -0.48 -0.08 0.00 0.02 0.00 0.00 55.97 55.48 2jkj s LYS 12 Cb -0.18 -2.69 0.04 0.00 -0.52 0.00 0.00 37.83 34.48 2jkj s LYS 12 CO 0.08 0.68 0.30 -1.17 -0.92 0.00 0.00 175.35 174.31 2jkj s LEU 13 N -0.82 0.43 -0.24 3.17 2.96 -0.09 -4.61 118.68 119.47 2jkj s LEU 13 Ca 0.13 0.63 -0.07 0.00 -0.22 0.00 0.00 54.13 54.60 2jkj s LEU 13 Cb -0.11 0.96 -0.03 0.00 0.50 0.00 0.00 46.19 47.52 2jkj s LEU 13 CO 0.02 -0.15 0.05 -0.89 -1.32 0.00 0.00 176.35 174.06 2jkj s THR 14 N 0.96 4.17 -0.14 3.68 2.01 -0.65 0.66 115.64 126.34 2jkj s THR 14 Ca -0.07 -0.22 -0.12 0.00 0.31 0.00 0.00 61.69 61.60 2jkj s THR 14 Cb -0.07 -2.94 -0.05 0.00 0.01 0.00 0.00 72.50 69.45 2jkj s THR 14 CO -0.07 0.35 0.24 -0.69 -0.69 0.00 0.00 174.62 173.76 2jkj s VAL 15 N 1.58 5.34 0.29 3.82 1.01 0.85 -1.08 120.40 132.21 2jkj s VAL 15 Ca 0.06 0.44 0.04 0.00 0.00 0.00 0.00 61.98 62.52 2jkj s VAL 15 Cb -0.15 -3.56 -0.02 0.00 0.00 0.00 0.00 36.38 32.66 2jkj s VAL 15 CO 0.03 0.48 0.15 0.35 0.00 0.00 0.00 175.10 176.11 2jkj n THR 16 N 2.94 0.00 -2.57 3.92 -2.24 0.18 -0.88 114.28 115.63 2jkj n THR 16 Ca -0.15 -1.85 -0.06 0.00 -2.27 0.00 0.00 64.05 59.73 2jkj n THR 16 Cb 0.53 0.76 0.03 0.00 -2.10 0.00 0.00 70.33 69.55 2jkj n THR 16 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 2jkj n GLU 17 N -0.62 0.58 -0.10 -0.78 1.02 -1.26 -1.37 120.64 118.10 2jkj n GLU 17 Ca -0.00 -0.79 -0.05 0.00 -0.02 0.00 0.00 57.16 56.29 2jkj n GLU 17 Cb 0.47 -0.14 0.01 0.00 -0.02 0.00 0.00 31.44 31.76 2jkj n GLU 17 CO 0.00 0.00 0.00 -0.22 1.18 0.00 0.00 177.13 178.09 2jkj h LYS 18 N 0.00 0.07 -6.26 3.49 3.64 -1.98 -3.34 116.57 112.19 2jkj h LYS 18 Ca -0.09 -0.00 -0.53 0.00 -1.27 0.00 0.00 60.65 58.76 2jkj h LYS 18 Cb 0.34 -0.02 -0.05 0.00 -0.41 0.00 0.00 32.23 32.09 2jkj h LYS 18 CO 0.10 0.05 1.18 0.00 -2.27 0.00 0.00 179.45 178.51 2jkj s GLN 20 N 6.04 3.58 -0.42 0.00 0.74 -1.25 -5.04 119.66 123.30 2jkj s GLN 20 Ca 0.55 -0.53 -0.04 0.00 0.05 0.00 0.00 55.36 55.38 2jkj s GLN 20 Cb -0.11 -3.37 0.11 0.00 1.10 0.00 0.00 33.01 30.73 2jkj s GLN 20 CO 0.22 -0.24 0.23 0.08 -0.55 0.00 0.00 175.29 175.03 2jkj s VAL 21 N 1.61 3.50 -0.36 1.34 1.01 -1.26 -5.07 120.40 121.18 2jkj s VAL 21 Ca 0.06 -1.97 -0.24 0.00 0.00 0.00 0.00 61.98 59.83 2jkj s VAL 21 Cb -0.16 -3.36 0.01 0.00 0.00 0.00 0.00 36.38 32.87 2jkj s VAL 21 CO 0.04 -0.69 0.83 -0.13 0.00 0.00 0.00 175.10 175.15 2jkj s ARG 22 N 1.20 3.81 -0.13 2.72 0.52 -1.26 -5.04 118.95 120.77 2jkj s ARG 22 Ca 0.07 0.44 -0.04 0.00 -0.52 0.00 0.00 55.73 55.69 2jkj s ARG 22 Cb -0.23 -3.79 -0.03 0.00 0.52 0.00 0.00 34.95 31.41 2jkj s ARG 22 CO -0.03 -0.85 -0.00 0.08 0.02 0.00 0.00 175.30 174.51 2jkj s VAL 23 N 3.20 4.26 0.00 3.52 1.01 -1.26 -5.01 120.40 126.12 2jkj s VAL 23 Ca 0.34 -0.24 0.00 0.00 0.00 0.00 0.00 61.98 62.07 2jkj s VAL 23 Cb -0.13 -2.85 0.00 0.00 0.00 0.00 0.00 36.38 33.40 2jkj s VAL 23 CO 0.17 0.53 0.00 0.61 0.00 0.00 0.00 175.10 176.41 2jkj n GLY 24 N 2.94 -0.75 3.74 4.51 0.00 -1.26 -4.89 105.19 109.48 2jkj n GLY 24 Ca -0.18 -1.16 -0.36 0.00 0.00 0.00 0.00 46.02 44.33 2jkj n GLY 24 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2jkj s ASP 25 N -4.00 4.73 0.29 1.61 -0.00 -1.26 -4.93 116.67 113.11 2jkj s ASP 25 Ca 0.00 2.47 -0.30 0.00 -0.00 0.00 0.00 52.55 54.72 2jkj s ASP 25 Cb 0.00 -2.60 -0.12 0.00 -0.00 0.00 0.00 42.92 40.20 2jkj s ASP 25 CO 0.00 -1.91 1.61 -0.11 -0.00 0.00 0.00 175.17 174.76 2jkj n LEU 26 N -1.98 4.39 -4.04 1.23 7.94 -1.26 -5.01 117.00 118.26 2jkj n LEU 26 Ca 0.14 1.14 -0.10 0.00 -1.11 0.00 0.00 56.01 56.09 2jkj n LEU 26 Cb 0.49 -1.60 -0.08 0.00 0.53 0.00 0.00 43.42 42.76 2jkj n LEU 26 CO 0.46 0.17 -0.13 0.42 -1.11 0.00 0.00 177.39 177.20 2jkj s THR 27 N 0.03 0.08 -0.27 1.96 -4.23 -1.26 -5.11 115.64 106.85 2jkj s THR 27 Ca 0.64 -1.61 -0.29 0.00 -1.18 0.00 0.00 61.69 59.26 2jkj s THR 27 Cb -0.49 -1.93 -0.02 0.00 1.34 0.00 0.00 72.50 71.39 2jkj s THR 27 CO 0.48 -0.36 1.72 -0.69 -0.54 0.00 0.00 174.62 175.23 2jkj s VAL 28 N -4.00 3.56 0.01 2.29 1.01 -1.26 -4.97 120.40 117.03 2jkj s VAL 28 Ca 0.20 0.60 0.02 0.00 0.00 0.00 0.00 61.98 62.80 2jkj s VAL 28 Cb 0.05 -3.65 -0.01 0.00 0.00 0.00 0.00 36.38 32.77 2jkj s VAL 28 CO 0.01 -0.34 -0.06 0.00 0.00 0.00 0.00 175.10 174.71 2jkj s ALA 29 N 6.03 0.45 0.06 5.51 0.00 -1.26 -1.63 121.76 130.93 2jkj s ALA 29 Ca 0.76 -0.40 -0.08 0.00 0.00 0.00 0.00 51.96 52.24 2jkj s ALA 29 Cb -0.24 -0.05 -0.00 0.00 0.00 0.00 0.00 23.12 22.82 2jkj s ALA 29 CO 0.32 0.06 0.17 0.15 0.00 0.00 0.00 175.76 176.46 2jkj s LYS 30 N -0.61 0.74 0.25 0.00 1.02 -0.24 -4.95 119.74 115.96 2jkj s LYS 30 Ca -0.02 -0.81 -0.11 0.00 0.02 0.00 0.00 55.97 55.05 2jkj s LYS 30 Cb -0.05 0.30 -0.08 0.00 -0.52 0.00 0.00 37.83 37.49 2jkj s LYS 30 CO -0.00 -0.22 0.60 0.95 -0.92 0.00 0.00 175.35 175.76 2jkj s THR 31 N -3.18 4.86 0.40 2.17 -4.23 -1.26 -0.64 115.64 113.76 2jkj s THR 31 Ca -0.00 0.61 0.16 0.00 -1.18 0.00 0.00 61.69 61.28 2jkj s THR 31 Cb 0.02 -3.62 0.37 0.00 1.34 0.00 0.00 72.50 70.61 2jkj s THR 31 CO -0.07 -0.10 1.84 0.08 -0.54 0.00 0.00 174.62 175.83 2jkj h ARG 32 N 2.49 0.45 -0.00 3.99 0.11 -1.50 0.39 114.38 120.31 2jkj h ARG 32 Ca -0.47 -0.03 0.00 0.00 0.10 0.00 0.00 59.98 59.58 2jkj h ARG 32 Cb 1.17 -0.10 -0.00 0.00 1.11 0.00 0.00 29.97 32.15 2jkj h ARG 32 CO 0.68 0.30 0.01 0.78 0.10 0.00 0.00 179.97 181.84 2jkj h GLY 33 N 0.46 0.00 1.37 0.08 0.00 -1.86 0.15 103.07 103.28 2jkj h GLY 33 Ca 0.50 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.83 2jkj h GLY 33 CO -0.22 0.00 -0.37 -1.06 0.00 0.00 0.00 176.54 174.90 2jkj n GLN 34 N -3.14 0.09 -1.05 4.80 6.02 0.14 -4.39 117.38 119.85 2jkj n GLN 34 Ca -0.03 0.04 -0.26 0.00 -0.01 0.00 0.00 57.00 56.74 2jkj n GLN 34 Cb 0.08 -1.57 -0.07 0.00 1.02 0.00 0.00 30.24 29.70 2jkj n GLN 34 CO 0.00 0.00 0.00 1.28 -1.01 0.00 0.00 177.06 177.33 2jkj n LEU 35 N -1.71 6.57 -4.90 1.08 4.77 0.54 -4.86 117.00 118.49 2jkj n LEU 35 Ca 0.05 -3.55 -0.28 0.00 -0.03 0.00 0.00 56.01 52.21 2jkj n LEU 35 Cb 0.37 -1.36 -0.00 0.00 -2.33 0.00 0.00 43.42 40.10 2jkj n LEU 35 CO 0.33 1.57 0.46 0.42 -1.33 0.00 0.00 177.39 178.84 2jkj s THR 36 N 2.08 4.89 0.15 -5.08 -4.23 -1.26 -0.75 115.64 111.44 2jkj s THR 36 Ca 0.60 0.26 -0.34 0.00 -1.18 0.00 0.00 61.69 61.03 2jkj s THR 36 Cb 0.20 -3.86 -0.14 0.00 1.34 0.00 0.00 72.50 70.04 2jkj s THR 36 CO -0.03 -0.85 1.58 -0.67 -0.54 0.00 0.00 174.62 174.10 2jkj n ASP 37 N -2.25 3.04 0.00 3.99 2.03 -1.26 -1.51 116.55 120.60 2jkj n ASP 37 Ca 0.01 1.08 0.00 0.00 0.52 0.00 0.00 54.79 56.40 2jkj n ASP 37 Cb 0.55 -1.41 0.00 0.00 -0.72 0.00 0.00 41.12 39.54 2jkj n ASP 37 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2jkj n ALA 38 N 3.51 0.00 -1.79 -1.67 0.00 0.14 -4.94 120.51 115.76 2jkj n ALA 38 Ca 0.17 0.00 -0.42 0.00 0.00 0.00 0.00 53.44 53.19 2jkj n ALA 38 Cb 0.28 -0.15 -0.03 0.00 0.00 0.00 0.00 19.45 19.55 2jkj n ALA 38 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2jkj s ALA 39 N -3.30 3.87 0.24 0.00 0.00 -0.57 -4.49 121.76 117.50 2jkj s ALA 39 Ca 0.00 1.50 -0.30 0.00 0.00 0.00 0.00 51.96 53.16 2jkj s ALA 39 Cb 0.00 -3.68 -0.09 0.00 0.00 0.00 0.00 23.12 19.34 2jkj s ALA 39 CO 0.00 -0.93 1.31 -1.25 0.00 0.00 0.00 175.76 174.89 2jkj s PRO 40 N 1.42 4.39 -0.22 0.00 0.04 -1.26 -0.42 135.00 138.95 2jkj s PRO 40 Ca 0.74 2.10 -0.00 0.00 0.04 0.00 0.00 61.00 63.88 2jkj s PRO 40 Cb -0.47 -3.16 -0.14 0.00 0.04 0.00 0.00 34.50 30.78 2jkj s PRO 40 CO 0.32 -0.22 -0.21 -0.89 0.04 0.00 0.00 177.00 176.05 2jkj n ILE 41 N 2.06 1.24 0.00 0.56 5.41 0.20 -4.91 119.36 123.92 2jkj n ILE 41 Ca 0.04 -0.45 0.00 0.00 1.00 0.00 0.00 62.75 63.34 2jkj n ILE 41 Cb 0.42 -1.34 0.00 0.00 -0.71 0.00 0.00 39.64 38.01 2jkj n ILE 41 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 2jkj n GLY 42 N 2.34 2.29 3.92 7.39 0.00 -1.20 -5.01 105.19 114.92 2jkj n GLY 42 Ca -0.39 -0.70 -0.27 0.00 0.00 0.00 0.00 46.02 44.66 2jkj n GLY 42 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2jkj s PRO 43 N -2.00 3.58 -0.25 1.61 0.04 -1.26 -1.50 135.00 135.22 2jkj s PRO 43 Ca 0.00 -0.11 -0.01 0.00 0.04 0.00 0.00 61.00 60.92 2jkj s PRO 43 Cb 0.00 -2.67 0.08 0.00 0.04 0.00 0.00 34.50 31.95 2jkj s PRO 43 CO 0.00 0.21 0.03 0.08 0.04 0.00 0.00 177.00 177.36 2jkj s VAL 44 N -2.13 0.98 0.35 -0.36 1.01 0.13 -4.95 120.40 115.43 2jkj s VAL 44 Ca 0.42 -1.09 -0.28 0.00 0.00 0.00 0.00 61.98 61.04 2jkj s VAL 44 Cb -0.10 -1.52 -0.09 0.00 0.00 0.00 0.00 36.38 34.66 2jkj s VAL 44 CO 0.32 -0.35 1.21 0.42 0.00 0.00 0.00 175.10 176.70 2jkj s THR 45 N 1.62 3.03 -0.05 3.92 -4.23 -1.26 -0.61 115.64 118.05 2jkj s THR 45 Ca 0.02 0.97 0.00 0.00 -1.18 0.00 0.00 61.69 61.51 2jkj s THR 45 Cb -0.18 -3.60 0.02 0.00 1.34 0.00 0.00 72.50 70.09 2jkj s THR 45 CO -0.13 0.19 -0.03 -0.69 -0.54 0.00 0.00 174.62 173.41 2jkj s VAL 46 N -1.24 0.45 -0.21 2.29 1.01 0.22 -4.92 120.40 118.00 2jkj s VAL 46 Ca 0.51 -0.05 -0.03 0.00 0.00 0.00 0.00 61.98 62.41 2jkj s VAL 46 Cb -0.35 -0.51 0.07 0.00 0.00 0.00 0.00 36.38 35.59 2jkj s VAL 46 CO 0.45 0.22 0.07 -1.10 0.00 0.00 0.00 175.10 174.74 2jkj s GLN 47 N 1.13 0.45 0.11 2.72 -1.52 -1.26 -0.84 119.66 120.45 2jkj s GLN 47 Ca -0.08 -0.42 -0.01 0.00 -1.95 0.00 0.00 55.36 52.89 2jkj s GLN 47 Cb -0.14 -1.91 -0.04 0.00 -0.22 0.00 0.00 33.01 30.70 2jkj s GLN 47 CO -0.01 -0.74 0.29 0.00 -0.25 0.00 0.00 175.29 174.59 2jkj s ALA 48 N 1.93 3.92 -0.06 6.09 0.00 -0.61 -5.02 121.76 128.01 2jkj s ALA 48 Ca 0.02 -0.78 -0.04 0.00 0.00 0.00 0.00 51.96 51.16 2jkj s ALA 48 Cb -0.17 -1.94 0.02 0.00 0.00 0.00 0.00 23.12 21.04 2jkj s ALA 48 CO -0.14 0.69 0.14 -0.51 0.00 0.00 0.00 175.76 175.94 2jkj s LEU 49 N -2.75 1.21 -0.97 0.00 1.02 -1.26 -4.59 118.68 111.33 2jkj s LEU 49 Ca 0.37 0.28 -0.00 0.00 0.02 0.00 0.00 54.13 54.80 2jkj s LEU 49 Cb -0.12 0.43 0.00 0.00 0.02 0.00 0.00 46.19 46.51 2jkj s LEU 49 CO 0.27 -0.08 0.01 0.61 0.02 0.00 0.00 176.35 177.18 2jkj n GLY 50 N 3.44 -0.10 1.46 -3.19 0.00 -1.26 -4.93 105.19 100.61 2jkj n GLY 50 Ca -0.17 -0.40 -0.12 0.00 0.00 0.00 0.00 46.02 45.32 2jkj n GLY 50 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2jkj h ASP 52 N 1.54 0.00 -0.07 0.00 3.04 -1.92 -1.62 116.42 117.39 2jkj h ASP 52 Ca 0.26 0.00 -0.01 0.00 -3.24 0.00 0.00 57.03 54.04 2jkj h ASP 52 Cb 1.38 0.00 -0.01 0.00 -1.04 0.00 0.00 39.33 39.66 2jkj h ASP 52 CO 0.55 0.10 -0.07 0.00 -2.04 0.00 0.00 179.24 177.78 2jkj n ALA 53 N -2.30 2.70 -2.60 4.15 0.00 -1.26 -3.59 120.51 117.60 2jkj n ALA 53 Ca -0.02 -2.68 -0.13 0.00 0.00 0.00 0.00 53.44 50.61 2jkj n ALA 53 Cb 0.21 -0.46 -0.11 0.00 0.00 0.00 0.00 19.45 19.09 2jkj n ALA 53 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.50 178.53 2jkj s ARG 54 N -2.94 0.68 -0.46 0.00 1.81 -0.99 -4.95 118.95 112.10 2jkj s ARG 54 Ca 0.36 -0.99 -0.21 0.00 -1.72 0.00 0.00 55.73 53.17 2jkj s ARG 54 Cb 0.31 -0.34 0.03 0.00 -0.45 0.00 0.00 34.95 34.50 2jkj s ARG 54 CO 0.03 0.05 0.68 -0.65 -0.68 0.00 0.00 175.30 174.72 2jkj s GLN 55 N -2.39 3.27 0.36 3.54 -0.21 -1.25 -2.36 119.66 120.62 2jkj s GLN 55 Ca -0.01 -0.42 -0.27 0.00 0.02 0.00 0.00 55.36 54.68 2jkj s GLN 55 Cb -0.05 -3.98 -0.12 0.00 1.00 0.00 0.00 33.01 29.86 2jkj s GLN 55 CO -0.01 -1.09 1.13 0.28 -2.12 0.00 0.00 175.29 173.48 2jkj n VAL 56 N 5.87 2.18 -3.76 1.09 0.31 -1.26 -0.37 118.33 122.38 2jkj n VAL 56 Ca -0.02 -0.50 -0.11 0.00 -0.01 0.00 0.00 64.34 63.70 2jkj n VAL 56 Cb 0.47 -1.30 -0.07 0.00 -0.91 0.00 0.00 33.84 32.03 2jkj n VAL 56 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2jkj s ALA 57 N -1.15 -0.66 -0.08 3.52 0.00 0.01 -0.82 121.76 122.59 2jkj s ALA 57 Ca 0.59 -0.06 0.02 0.00 0.00 0.00 0.00 51.96 52.51 2jkj s ALA 57 Cb -0.60 0.36 0.01 0.00 0.00 0.00 0.00 23.12 22.90 2jkj s ALA 57 CO 0.60 -0.44 -0.12 -0.51 0.00 0.00 0.00 175.76 175.29 2jkj s LEU 58 N -2.19 1.60 -0.13 0.00 2.01 -0.32 -1.49 118.68 118.17 2jkj s LEU 58 Ca -0.04 -0.32 -0.01 0.00 0.01 0.00 0.00 54.13 53.77 2jkj s LEU 58 Cb -0.00 -0.87 -0.02 0.00 0.01 0.00 0.00 46.19 45.30 2jkj s LEU 58 CO -0.05 0.01 -0.08 -0.75 1.01 0.00 0.00 176.35 176.50 2jkj s LYS 59 N 0.84 3.37 0.35 1.70 2.20 0.09 -0.69 119.74 127.59 2jkj s LYS 59 Ca -0.11 -0.58 -0.13 0.00 -0.36 0.00 0.00 55.97 54.78 2jkj s LYS 59 Cb -0.15 -2.74 -0.08 0.00 -1.51 0.00 0.00 37.83 33.34 2jkj s LYS 59 CO 0.02 0.33 0.74 0.00 -0.36 0.00 0.00 175.35 176.07 2jkj s ALA 60 N 0.10 3.34 0.62 3.13 0.00 -0.55 -0.22 121.76 128.17 2jkj s ALA 60 Ca -0.03 -0.04 -0.19 0.00 0.00 0.00 0.00 51.96 51.70 2jkj s ALA 60 Cb -0.14 -2.74 -0.02 0.00 0.00 0.00 0.00 23.12 20.22 2jkj s ALA 60 CO 0.03 0.23 1.28 -0.51 0.00 0.00 0.00 175.76 176.79 2jkj s ASP 61 N -2.55 4.87 0.42 0.00 1.11 -0.68 -4.84 116.67 115.00 2jkj s ASP 61 Ca 0.53 2.57 0.23 0.00 0.18 0.00 0.00 52.55 56.06 2jkj s ASP 61 Cb -0.10 -2.61 1.22 0.00 1.07 0.00 0.00 42.92 42.49 2jkj s ASP 61 CO 0.22 -1.82 1.74 0.74 1.18 0.00 0.00 175.17 177.22 2jkj h THR 62 N 0.77 0.41 -0.01 -1.27 2.02 -1.93 0.47 112.91 113.37 2jkj h THR 62 Ca -0.51 -0.10 0.00 0.00 0.77 0.00 0.00 66.41 66.57 2jkj h THR 62 Cb 1.32 0.10 0.00 0.00 -1.74 0.00 0.00 68.15 67.83 2jkj h THR 62 CO 0.54 0.05 0.00 0.47 0.37 0.00 0.00 175.52 176.95 2jkj n ASP 63 N -4.61 0.11 -0.56 4.18 8.00 -1.26 -3.62 116.55 118.79 2jkj n ASP 63 Ca 0.28 -1.26 0.06 0.00 0.71 0.00 0.00 54.79 54.59 2jkj n ASP 63 Cb 1.04 -0.00 0.10 0.00 -0.02 0.00 0.00 41.12 42.24 2jkj n ASP 63 CO 0.00 0.00 0.00 0.59 -0.39 0.00 0.00 177.20 177.40 2jkj n ASN 64 N -0.80 2.40 -3.86 -2.24 3.02 0.17 -4.71 115.26 109.23 2jkj n ASN 64 Ca 0.18 -1.70 -0.09 0.00 -0.03 0.00 0.00 54.58 52.94 2jkj n ASN 64 Cb 0.10 -0.10 -0.06 0.00 -0.61 0.00 0.00 39.78 39.11 2jkj n ASN 64 CO 0.00 0.00 0.00 0.72 -2.62 0.00 0.00 177.26 175.36 2jkj s PHE 65 N -0.99 0.18 0.00 3.10 -0.12 -1.24 -1.32 117.98 117.59 2jkj s PHE 65 Ca 0.18 -0.55 0.00 0.00 -0.05 0.00 0.00 56.93 56.51 2jkj s PHE 65 Cb 0.11 0.05 0.00 0.00 -0.63 0.00 0.00 43.02 42.55 2jkj s PHE 65 CO 0.16 -0.70 0.00 0.39 -0.05 0.00 0.00 175.22 175.02 2jkj n GLU 66 N -0.19 0.00 -3.65 1.99 1.02 -0.63 -4.97 120.64 114.21 2jkj n GLU 66 Ca -0.11 0.00 -0.22 0.00 -0.02 0.00 0.00 57.16 56.81 2jkj n GLU 66 Cb 0.63 0.00 0.04 0.00 -0.02 0.00 0.00 31.44 32.09 2jkj n GLU 66 CO 0.00 0.00 0.00 0.94 1.18 0.00 0.00 177.13 179.25 2jkj n GLN 67 N -0.15 -4.32 -1.42 3.49 7.27 -1.26 -0.95 117.38 120.05 2jkj n GLN 67 Ca 0.00 0.63 -0.10 0.00 0.07 0.00 0.00 57.00 57.61 2jkj n GLN 67 Cb 0.00 -5.14 -0.04 0.00 2.41 0.00 0.00 30.24 27.47 2jkj n GLN 67 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 2jkj n GLY 68 N -1.54 0.74 3.34 1.69 0.00 -1.26 -4.91 105.19 103.25 2jkj n GLY 68 Ca -0.26 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.44 2jkj n GLY 68 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2jkj s LYS 69 N -3.08 2.91 0.18 1.61 1.02 -0.12 -4.98 119.74 117.28 2jkj s LYS 69 Ca 0.00 -0.78 0.00 0.00 0.02 0.00 0.00 55.97 55.21 2jkj s LYS 69 Cb 0.00 -2.39 -0.04 0.00 -0.52 0.00 0.00 37.83 34.88 2jkj s LYS 69 CO 0.00 0.34 0.35 -0.06 -0.92 0.00 0.00 175.35 175.06 2jkj s PHE 70 N -0.01 3.48 -0.22 3.18 0.40 -1.26 -1.60 117.98 121.95 2jkj s PHE 70 Ca -0.06 0.26 -0.29 0.00 -0.60 0.00 0.00 56.93 56.25 2jkj s PHE 70 Cb -0.15 -1.79 0.15 0.00 0.51 0.00 0.00 43.02 41.75 2jkj s PHE 70 CO 0.05 0.43 1.13 -0.59 0.70 0.00 0.00 175.22 176.93 2jkj s PHE 71 N -1.83 -0.27 0.50 0.36 -0.12 -0.43 -2.36 117.98 113.83 2jkj s PHE 71 Ca 0.37 0.50 -0.19 0.00 -0.05 0.00 0.00 56.93 57.56 2jkj s PHE 71 Cb -0.11 0.46 -0.08 0.00 -0.63 0.00 0.00 43.02 42.65 2jkj s PHE 71 CO 0.29 -0.23 1.01 -0.51 -0.05 0.00 0.00 175.22 175.73 2jkj s LEU 72 N -0.87 3.76 -0.04 -1.99 1.02 -0.35 -4.55 118.68 115.65 2jkj s LEU 72 Ca 0.02 1.76 0.04 0.00 0.02 0.00 0.00 54.13 55.98 2jkj s LEU 72 Cb -0.01 -4.54 -0.00 0.00 0.02 0.00 0.00 46.19 41.66 2jkj s LEU 72 CO -0.03 -0.69 -0.17 -0.51 0.02 0.00 0.00 176.35 174.96 2jkj s ILE 73 N -2.26 1.45 0.86 -0.59 1.10 -0.34 -1.26 121.20 120.17 2jkj s ILE 73 Ca 0.63 -0.73 -0.11 0.00 -0.51 0.00 0.00 60.65 59.94 2jkj s ILE 73 Cb -0.13 -1.25 0.11 0.00 0.15 0.00 0.00 42.46 41.35 2jkj s ILE 73 CO 0.24 0.42 1.14 -0.94 -2.11 0.00 0.00 174.94 173.68 2jkj s SER 74 N 0.04 3.44 0.54 4.50 1.04 -0.43 -1.39 113.70 121.45 2jkj s SER 74 Ca -0.04 2.11 0.27 0.00 0.48 0.00 0.00 55.95 58.76 2jkj s SER 74 Cb -0.12 -2.56 1.44 0.00 0.10 0.00 0.00 66.02 64.89 2jkj s SER 74 CO 0.02 -2.75 1.98 0.44 0.98 0.00 0.00 173.24 173.92 2jkj h ASP 75 N -1.55 0.00 -0.05 7.02 5.19 -1.62 0.14 116.42 125.55 2jkj h ASP 75 Ca -0.44 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 55.97 2jkj h ASP 75 Cb 1.26 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.77 2jkj h ASP 75 CO 0.45 0.00 0.00 -0.46 -3.12 0.00 0.00 179.24 176.11 2jkj n ASN 76 N -4.23 1.13 -0.64 6.45 2.04 -1.26 -4.91 115.26 113.84 2jkj n ASN 76 Ca 0.09 -1.47 -0.08 0.00 -0.44 0.00 0.00 54.58 52.68 2jkj n ASN 76 Cb 0.62 -0.03 -0.04 0.00 -2.53 0.00 0.00 39.78 37.80 2jkj n ASN 76 CO 0.00 0.00 0.00 -3.20 -0.44 0.00 0.00 177.26 173.62 2jkj n ASN 77 N -0.09 -4.89 -0.14 0.53 4.05 0.50 -4.87 115.26 110.36 2jkj n ASN 77 Ca 0.18 0.21 -0.26 0.00 0.45 0.00 0.00 54.58 55.16 2jkj n ASN 77 Cb 0.27 -3.13 -0.11 0.00 1.23 0.00 0.00 39.78 38.05 2jkj n ASN 77 CO 0.00 0.00 0.00 -1.14 -3.05 0.00 0.00 177.26 173.07 2jkj n ARG 78 N -1.59 0.61 -3.52 1.20 0.63 -1.26 -4.92 116.66 107.81 2jkj n ARG 78 Ca -0.08 0.23 -0.37 0.00 -0.92 0.00 0.00 57.85 56.70 2jkj n ARG 78 Cb 0.42 -1.50 -0.06 0.00 0.45 0.00 0.00 32.46 31.77 2jkj n ARG 78 CO 0.00 0.00 0.00 -0.51 -2.51 0.00 0.00 177.63 174.61 2jkj s ASP 79 N -7.21 6.62 0.05 6.15 1.01 -1.26 -4.96 116.67 117.07 2jkj s ASP 79 Ca -0.38 0.74 0.04 0.00 0.71 0.00 0.00 52.55 53.66 2jkj s ASP 79 Cb 0.13 -2.22 -0.04 0.00 1.01 0.00 0.00 42.92 41.81 2jkj s ASP 79 CO 0.52 0.21 -0.02 -0.54 0.21 0.00 0.00 175.17 175.55 2jkj s LYS 80 N -0.28 2.59 -0.44 8.23 1.02 -1.26 -1.32 119.74 128.27 2jkj s LYS 80 Ca 0.21 -0.76 0.02 0.00 0.02 0.00 0.00 55.97 55.46 2jkj s LYS 80 Cb -0.15 -2.56 0.14 0.00 -0.52 0.00 0.00 37.83 34.74 2jkj s LYS 80 CO 0.09 0.58 0.24 -1.17 -0.92 0.00 0.00 175.35 174.17 2jkj s LEU 81 N -1.89 2.74 0.18 3.17 2.96 -0.39 -4.95 118.68 120.50 2jkj s LEU 81 Ca 0.22 -2.66 -0.33 0.00 -0.22 0.00 0.00 54.13 51.14 2jkj s LEU 81 Cb -0.11 -1.05 -0.13 0.00 0.50 0.00 0.00 46.19 45.40 2jkj s LEU 81 CO 0.13 -0.26 1.60 -1.22 -1.32 0.00 0.00 176.35 175.28 2jkj n TYR 82 N 3.50 2.39 -4.27 5.38 4.02 -1.26 -1.21 117.16 125.71 2jkj n TYR 82 Ca 0.09 0.23 -0.15 0.00 -0.01 0.00 0.00 57.90 58.06 2jkj n TYR 82 Cb 0.35 -2.57 -0.10 0.00 -0.02 0.00 0.00 39.34 37.00 2jkj n TYR 82 CO 0.00 0.00 0.00 0.14 -1.01 0.00 0.00 176.86 175.99 2jkj s VAL 83 N 0.87 0.64 -0.07 -0.72 -7.23 -0.99 -0.70 120.40 112.20 2jkj s VAL 83 Ca 0.77 -1.99 0.03 0.00 -1.81 0.00 0.00 61.98 58.98 2jkj s VAL 83 Cb -0.63 -2.34 -0.02 0.00 0.56 0.00 0.00 36.38 33.95 2jkj s VAL 83 CO 0.38 -0.27 -0.16 0.20 -0.31 0.00 0.00 175.10 174.93 2jkj s ASN 84 N -3.23 3.80 -0.23 4.85 0.01 0.17 -4.40 114.94 115.91 2jkj s ASN 84 Ca 0.30 -0.30 -0.07 0.00 -0.71 0.00 0.00 52.86 52.08 2jkj s ASN 84 Cb 0.07 -1.04 -0.03 0.00 0.41 0.00 0.00 41.25 40.66 2jkj s ASN 84 CO 0.08 0.28 0.06 -0.63 -1.51 0.00 0.00 177.10 175.38 2jkj s ILE 85 N -0.32 4.35 -0.16 0.60 1.01 -1.26 -1.61 121.20 123.80 2jkj s ILE 85 Ca 0.02 -0.17 -0.08 0.00 0.00 0.00 0.00 60.65 60.43 2jkj s ILE 85 Cb -0.13 -3.01 0.06 0.00 0.01 0.00 0.00 42.46 39.40 2jkj s ILE 85 CO 0.02 0.37 0.38 -0.60 0.00 0.00 0.00 174.94 175.11 2jkj s ARG 86 N 1.31 0.33 0.71 2.79 3.52 -0.91 -4.99 118.95 121.72 2jkj s ARG 86 Ca 0.05 0.81 -0.15 0.00 -0.13 0.00 0.00 55.73 56.30 2jkj s ARG 86 Cb -0.15 0.04 0.03 0.00 -1.56 0.00 0.00 34.95 33.31 2jkj s ARG 86 CO 0.03 -0.19 1.20 -1.25 -0.81 0.00 0.00 175.30 174.28 2jkj s PRO 87 N 1.72 2.27 0.45 5.12 0.04 -1.26 -0.98 135.00 142.35 2jkj s PRO 87 Ca -0.07 1.73 0.24 0.00 0.04 0.00 0.00 61.00 62.94 2jkj s PRO 87 Cb -0.10 -1.85 0.48 0.00 0.04 0.00 0.00 34.50 33.07 2jkj s PRO 87 CO -0.12 -1.73 1.66 1.79 0.04 0.00 0.00 177.00 178.64 2jkj h THR 88 N -0.18 0.00 -1.13 1.26 1.35 -1.54 -3.45 112.91 109.22 2jkj h THR 88 Ca -0.48 -0.92 0.00 0.00 -0.55 0.00 0.00 66.41 64.46 2jkj h THR 88 Cb 1.29 1.92 0.00 0.00 -1.73 0.00 0.00 68.15 69.63 2jkj h THR 88 CO 0.51 0.00 0.00 -0.90 -0.25 0.00 0.00 175.52 174.88 2jkj n ASP 89 N -3.07 0.00 -1.27 5.36 3.85 -1.26 -4.99 116.55 115.17 2jkj n ASP 89 Ca 0.04 0.00 0.05 0.00 -0.71 0.00 0.00 54.79 54.16 2jkj n ASP 89 Cb 0.50 0.00 0.29 0.00 -1.35 0.00 0.00 41.12 40.55 2jkj n ASP 89 CO 0.00 0.00 0.00 0.59 -1.01 0.00 0.00 177.20 176.78 2jkj n ASN 90 N 0.00 4.20 -4.77 -1.12 3.02 -1.26 -5.02 115.26 110.30 2jkj n ASN 90 Ca 0.00 -3.12 -0.37 0.00 -0.03 0.00 0.00 54.58 51.05 2jkj n ASN 90 Cb 0.00 -0.61 -0.03 0.00 -0.61 0.00 0.00 39.78 38.53 2jkj n ASN 90 CO 0.00 0.00 0.00 -0.94 -2.62 0.00 0.00 177.26 173.70 2jkj s SER 91 N -1.67 6.54 -0.15 6.41 1.04 -1.26 -5.02 113.70 119.59 2jkj s SER 91 Ca 0.47 2.21 -0.17 0.00 0.48 0.00 0.00 55.95 58.94 2jkj s SER 91 Cb 0.38 -2.60 -0.04 0.00 0.10 0.00 0.00 66.02 63.86 2jkj s SER 91 CO 0.10 -0.65 0.42 0.00 0.98 0.00 0.00 173.24 174.09 2jkj s ALA 92 N -1.54 3.52 0.14 5.32 0.00 -1.26 -4.87 121.76 123.07 2jkj s ALA 92 Ca 0.59 -0.32 0.05 0.00 0.00 0.00 0.00 51.96 52.28 2jkj s ALA 92 Cb -0.27 -2.60 -0.04 0.00 0.00 0.00 0.00 23.12 20.21 2jkj s ALA 92 CO 0.33 -0.06 -0.12 -1.58 0.00 0.00 0.00 175.76 174.33 2jkj s TRP 93 N 0.77 1.35 0.07 0.00 0.52 -1.26 -1.06 118.94 119.33 2jkj s TRP 93 Ca 0.22 -0.66 0.07 0.00 0.02 0.00 0.00 56.10 55.75 2jkj s TRP 93 Cb -0.15 -0.69 -0.03 0.00 -1.15 0.00 0.00 33.47 31.46 2jkj s TRP 93 CO 0.08 0.13 -0.18 0.99 0.02 0.00 0.00 176.95 178.00 2jkj s THR 94 N -2.83 1.46 -0.17 2.01 2.01 0.10 -4.87 115.64 113.36 2jkj s THR 94 Ca 0.14 -1.33 -0.05 0.00 0.31 0.00 0.00 61.69 60.76 2jkj s THR 94 Cb -0.01 -1.33 -0.03 0.00 0.01 0.00 0.00 72.50 71.14 2jkj s THR 94 CO 0.02 -0.04 -0.00 -0.89 -0.69 0.00 0.00 174.62 173.02 2jkj s THR 95 N -1.06 4.19 -0.26 -0.82 2.01 -1.26 -1.39 115.64 117.04 2jkj s THR 95 Ca 0.04 -0.25 -0.02 0.00 0.31 0.00 0.00 61.69 61.77 2jkj s THR 95 Cb -0.09 -2.86 0.12 0.00 0.01 0.00 0.00 72.50 69.68 2jkj s THR 95 CO 0.03 0.48 0.24 -0.62 -0.69 0.00 0.00 174.62 174.06 2jkj s ASP 96 N 0.40 1.92 -1.19 3.53 3.68 1.00 -4.95 116.67 121.05 2jkj s ASP 96 Ca -0.02 -0.68 -0.30 0.00 2.13 0.00 0.00 52.55 53.68 2jkj s ASP 96 Cb -0.14 0.32 0.03 0.00 -1.45 0.00 0.00 42.92 41.68 2jkj s ASP 96 CO 0.02 -0.38 0.72 -3.20 0.13 0.00 0.00 175.17 172.47 2jkj n ASN 97 N 5.30 -4.57 0.00 -0.34 5.15 -1.26 -1.12 115.26 118.42 2jkj n ASN 97 Ca -0.04 -1.21 0.00 0.00 -0.60 0.00 0.00 54.58 52.74 2jkj n ASN 97 Cb 0.47 -2.26 0.00 0.00 -0.53 0.00 0.00 39.78 37.46 2jkj n ASN 97 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 2jkj n GLY 98 N -1.95 0.79 3.40 8.20 0.00 -1.26 -5.01 105.19 109.36 2jkj n GLY 98 Ca -0.10 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.59 2jkj n GLY 98 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2jkj s VAL 99 N -3.03 3.10 -0.42 1.61 1.01 -0.28 -1.48 120.40 120.90 2jkj s VAL 99 Ca 0.00 -0.66 0.01 0.00 0.00 0.00 0.00 61.98 61.33 2jkj s VAL 99 Cb 0.00 -2.28 0.12 0.00 0.00 0.00 0.00 36.38 34.21 2jkj s VAL 99 CO 0.00 0.54 0.18 0.12 0.00 0.00 0.00 175.10 175.94 2jkj s PHE 100 N 0.11 3.58 0.22 5.22 5.36 0.13 -0.00 117.98 132.60 2jkj s PHE 100 Ca -0.06 -2.80 0.09 0.00 -0.96 0.00 0.00 56.93 53.20 2jkj s PHE 100 Cb -0.15 -3.05 -0.04 0.00 -0.34 0.00 0.00 43.02 39.44 2jkj s PHE 100 CO 0.05 -0.91 -0.01 1.52 -1.46 0.00 0.00 175.22 174.40 2jkj s TYR 101 N 0.69 2.76 0.16 10.12 1.13 -0.49 -1.17 117.35 130.55 2jkj s TYR 101 Ca 0.12 -0.19 -0.27 0.00 -1.41 0.00 0.00 57.07 55.32 2jkj s TYR 101 Cb -0.21 -1.28 -0.08 0.00 -1.10 0.00 0.00 41.96 39.29 2jkj s TYR 101 CO -0.05 0.56 0.84 0.21 -2.51 0.00 0.00 175.55 174.60 2jkj s LYS 102 N -3.30 4.65 0.54 -3.49 2.20 0.00 0.02 119.74 120.36 2jkj s LYS 102 Ca 0.29 1.26 0.35 0.00 -0.36 0.00 0.00 55.97 57.51 2jkj s LYS 102 Cb -0.08 -3.29 1.61 0.00 -1.51 0.00 0.00 37.83 34.55 2jkj s LYS 102 CO 0.19 0.48 2.05 -0.91 -0.36 0.00 0.00 175.35 176.80 2jkj h ASN 103 N 4.61 0.00 -2.84 1.43 -0.26 -1.43 -3.43 115.58 113.66 2jkj h ASN 103 Ca -0.46 0.00 -0.56 0.00 -0.56 0.00 0.00 56.30 54.73 2jkj h ASN 103 Cb 1.20 0.00 -0.15 0.00 -1.06 0.00 0.00 38.32 38.31 2jkj h ASN 103 CO 0.68 0.00 -0.77 -1.81 -1.06 0.00 0.00 177.43 174.47 2jkj s ASP 104 N -5.34 3.14 0.80 5.81 1.01 -1.26 -5.09 116.67 115.74 2jkj s ASP 104 Ca -0.00 -0.98 -0.11 0.00 0.71 0.00 0.00 52.55 52.17 2jkj s ASP 104 Cb 0.10 -0.23 0.08 0.00 1.01 0.00 0.00 42.92 43.88 2jkj s ASP 104 CO 0.48 -0.02 1.16 0.68 0.21 0.00 0.00 175.17 177.68 2jkj s VAL 105 N -2.44 2.07 0.00 -1.27 -7.23 -1.26 -4.46 120.40 105.81 2jkj s VAL 105 Ca 0.24 -0.01 0.00 0.00 -1.81 0.00 0.00 61.98 60.40 2jkj s VAL 105 Cb -0.04 -3.01 0.00 0.00 0.56 0.00 0.00 36.38 33.88 2jkj s VAL 105 CO 0.11 -0.02 0.00 0.61 -0.31 0.00 0.00 175.10 175.49 2jkj n GLY 106 N -3.27 3.82 3.58 2.32 0.00 -0.65 -4.94 105.19 106.05 2jkj n GLY 106 Ca 0.08 -1.58 -0.43 0.00 0.00 0.00 0.00 46.02 44.10 2jkj n GLY 106 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2jkj s SER 107 N 0.00 6.79 0.36 1.61 0.01 -1.17 -4.48 113.70 116.81 2jkj s SER 107 Ca 0.00 -2.42 -0.27 0.00 1.31 0.00 0.00 55.95 54.57 2jkj s SER 107 Cb 0.00 -2.58 -0.09 0.00 0.21 0.00 0.00 66.02 63.56 2jkj s SER 107 CO 0.00 -1.22 1.16 0.86 0.41 0.00 0.00 173.24 174.45 2jkj s TRP 108 N 4.41 3.21 -0.05 2.43 -0.00 -1.26 -4.68 118.94 123.00 2jkj s TRP 108 Ca 0.54 1.58 0.02 0.00 -0.00 0.00 0.00 56.10 58.24 2jkj s TRP 108 Cb 0.04 -3.39 0.02 0.00 -0.00 0.00 0.00 33.47 30.13 2jkj s TRP 108 CO 0.08 -1.16 -0.08 0.20 -0.00 0.00 0.00 176.95 175.99 2jkj s GLY 109 N -0.99 0.61 0.00 5.86 0.00 -1.26 -1.57 107.32 109.96 2jkj s GLY 109 Ca 0.52 -0.24 0.00 0.00 0.00 0.00 0.00 44.72 45.01 2jkj s GLY 109 CO 0.41 0.23 0.00 0.61 0.00 0.00 0.00 173.10 174.35 2jkj n GLY 110 N 3.84 0.43 3.28 0.20 0.00 -0.02 -5.01 105.19 107.90 2jkj n GLY 110 Ca -0.24 -0.80 -0.32 0.00 0.00 0.00 0.00 46.02 44.66 2jkj n GLY 110 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 2jkj s ILE 111 N -2.02 2.42 -0.27 -0.61 -1.09 -1.26 -0.61 121.20 117.76 2jkj s ILE 111 Ca 0.00 -0.89 -0.08 0.00 -2.23 0.00 0.00 60.65 57.45 2jkj s ILE 111 Cb 0.00 -1.96 -0.02 0.00 -1.58 0.00 0.00 42.46 38.91 2jkj s ILE 111 CO 0.00 0.55 0.09 -0.63 -1.23 0.00 0.00 174.94 173.72 2jkj s ILE 112 N 0.31 4.30 0.12 2.92 -1.09 0.22 -1.19 121.20 126.79 2jkj s ILE 112 Ca -0.15 -0.34 -0.15 0.00 -2.23 0.00 0.00 60.65 57.77 2jkj s ILE 112 Cb -0.17 -3.10 -0.07 0.00 -1.58 0.00 0.00 42.46 37.54 2jkj s ILE 112 CO 0.08 0.22 0.54 -0.83 -1.23 0.00 0.00 174.94 173.71 2jkj s GLY 113 N 1.59 2.51 -0.23 6.18 0.00 -0.15 0.20 107.32 117.41 2jkj s GLY 113 Ca 0.05 -0.11 -0.04 0.00 0.00 0.00 0.00 44.72 44.62 2jkj s GLY 113 CO 0.04 0.21 -0.02 -0.42 0.00 0.00 0.00 173.10 172.91 2jkj s ILE 114 N -1.35 3.50 0.17 0.90 -1.09 -0.56 -2.13 121.20 120.63 2jkj s ILE 114 Ca 0.35 -0.50 0.09 0.00 -2.23 0.00 0.00 60.65 58.35 2jkj s ILE 114 Cb -0.16 -2.63 -0.04 0.00 -1.58 0.00 0.00 42.46 38.05 2jkj s ILE 114 CO 0.19 0.37 -0.18 -0.31 -1.23 0.00 0.00 174.94 173.78 2jkj s TYR 115 N 1.49 1.84 -0.01 3.97 2.02 -0.63 0.62 117.35 126.65 2jkj s TYR 115 Ca 0.05 -0.46 -0.30 0.00 -0.37 0.00 0.00 57.07 55.99 2jkj s TYR 115 Cb -0.15 -0.92 -0.05 0.00 -0.40 0.00 0.00 41.96 40.45 2jkj s TYR 115 CO -0.02 0.34 1.36 0.08 -1.57 0.00 0.00 175.55 175.74 2jkj s VAL 116 N -2.06 3.81 -0.74 0.71 1.01 0.44 0.41 120.40 123.97 2jkj s VAL 116 Ca 0.16 1.19 -0.17 0.00 0.00 0.00 0.00 61.98 63.16 2jkj s VAL 116 Cb -0.06 -3.76 0.15 0.00 0.00 0.00 0.00 36.38 32.71 2jkj s VAL 116 CO 0.07 0.00 0.80 -0.62 0.00 0.00 0.00 175.10 175.35 2jkj s ASP 117 N 1.77 6.48 0.00 3.32 2.15 0.13 0.25 116.67 130.77 2jkj s ASP 117 Ca 0.62 -2.03 0.00 0.00 0.43 0.00 0.00 52.55 51.57 2jkj s ASP 117 Cb -0.30 -2.28 0.00 0.00 -0.30 0.00 0.00 42.92 40.03 2jkj s ASP 117 CO 0.26 -0.90 0.00 0.61 -0.17 0.00 0.00 175.17 174.97 2jkj n GLY 118 N 4.88 -1.28 3.68 2.66 0.00 -1.26 -4.73 105.19 109.14 2jkj n GLY 118 Ca 0.06 -1.31 -0.45 0.00 0.00 0.00 0.00 46.02 44.32 2jkj n GLY 118 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2jkj n GLN 119 N -0.01 2.40 -2.63 1.61 -0.00 -1.26 -4.36 117.38 113.13 2jkj n GLN 119 Ca 0.00 0.87 -0.12 0.00 -0.00 0.00 0.00 57.00 57.75 2jkj n GLN 119 Cb 0.00 -2.70 0.03 0.00 -0.00 0.00 0.00 30.24 27.57 2jkj n GLN 119 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.06 178.10 2jkj n GLN 120 N 4.56 1.56 0.00 2.61 6.02 0.07 -4.90 117.38 127.30 2jkj n GLN 120 Ca 0.18 -3.48 0.07 0.00 -0.01 0.00 0.00 57.00 53.76 2jkj n GLN 120 Cb 0.32 -1.43 0.41 0.00 1.02 0.00 0.00 30.24 30.56 2jkj n GLN 120 CO 0.00 0.00 0.00 0.25 -1.01 0.00 0.00 177.06 176.30 2jkj n THR 121 N -0.15 0.07 1.09 5.09 -2.24 -1.23 -1.77 114.28 115.14 2jkj n THR 121 Ca 0.14 0.02 0.12 0.00 -2.27 0.00 0.00 64.05 62.06 2jkj n THR 121 Cb 0.79 -0.80 0.16 0.00 -2.10 0.00 0.00 70.33 68.38 2jkj n THR 121 CO 0.00 0.00 0.00 0.59 -0.57 0.00 0.00 175.07 175.09 2jkj n ASN 122 N -1.03 2.50 -4.68 3.42 3.02 -1.26 -4.29 115.26 112.94 2jkj n ASN 122 Ca 0.10 -1.78 -0.53 0.00 -0.03 0.00 0.00 54.58 52.34 2jkj n ASN 122 Cb 0.05 0.10 -0.06 0.00 -0.61 0.00 0.00 39.78 39.26 2jkj n ASN 122 CO 0.00 0.00 0.00 0.41 -2.62 0.00 0.00 177.26 175.05 2jkj n THR 123 N 0.83 0.32 -1.81 3.41 -1.04 -0.73 -4.88 114.28 110.38 2jkj n THR 123 Ca 0.14 -0.06 -0.41 0.00 -2.04 0.00 0.00 64.05 61.68 2jkj n THR 123 Cb 0.53 -1.38 -0.01 0.00 -1.82 0.00 0.00 70.33 67.65 2jkj n THR 123 CO 0.00 0.00 0.00 -2.84 -0.64 0.00 0.00 175.07 171.59 2jkj s PRO 124 N 3.07 4.12 0.59 -2.82 0.02 -1.26 -4.78 135.00 133.94 2jkj s PRO 124 Ca 0.93 2.56 -0.20 0.00 0.02 0.00 0.00 61.00 64.31 2jkj s PRO 124 Cb -0.91 -2.98 -0.04 0.00 0.02 0.00 0.00 34.50 30.58 2jkj s PRO 124 CO 0.57 -0.55 1.26 -2.30 -0.33 0.00 0.00 177.00 175.65 2jkj n PRO 125 N 0.88 1.34 -3.66 5.54 -0.02 -1.26 -4.85 135.00 132.98 2jkj n PRO 125 Ca 0.03 0.51 0.00 0.00 -2.02 0.00 0.00 63.50 62.01 2jkj n PRO 125 Cb 0.39 -2.47 0.00 0.00 -0.02 0.00 0.00 33.50 31.40 2jkj n PRO 125 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 2jkj n GLY 126 N 0.92 -1.63 3.44 -1.23 0.00 -0.06 -4.94 105.19 101.69 2jkj n GLY 126 Ca 0.13 -1.32 -0.37 0.00 0.00 0.00 0.00 46.02 44.46 2jkj n GLY 126 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 2jkj s ASN 127 N -2.76 5.25 -0.04 1.61 0.01 -1.26 -0.11 114.94 117.63 2jkj s ASN 127 Ca 0.00 -0.31 0.00 0.00 -0.71 0.00 0.00 52.86 51.84 2jkj s ASN 127 Cb 0.00 -1.94 -0.03 0.00 0.41 0.00 0.00 41.25 39.68 2jkj s ASN 127 CO 0.00 -0.08 -0.01 -0.31 -1.51 0.00 0.00 177.10 175.18 2jkj s TYR 128 N 1.61 3.07 0.03 2.20 2.02 0.21 -1.48 117.35 125.02 2jkj s TYR 128 Ca 0.06 0.11 0.02 0.00 -0.37 0.00 0.00 57.07 56.89 2jkj s TYR 128 Cb -0.16 -1.72 -0.02 0.00 -0.40 0.00 0.00 41.96 39.67 2jkj s TYR 128 CO 0.04 0.44 -0.08 0.99 -1.57 0.00 0.00 175.55 175.37 2jkj s THR 129 N -0.96 0.58 -0.15 -0.71 2.01 -0.49 -0.92 115.64 115.01 2jkj s THR 129 Ca 0.16 -0.87 -0.03 0.00 0.31 0.00 0.00 61.69 61.26 2jkj s THR 129 Cb -0.11 -0.60 0.05 0.00 0.01 0.00 0.00 72.50 71.85 2jkj s THR 129 CO 0.06 -0.22 0.05 -0.22 -0.69 0.00 0.00 174.62 173.59 2jkj s LEU 130 N -1.19 0.72 -0.19 4.42 2.96 -0.48 -1.19 118.68 123.73 2jkj s LEU 130 Ca -0.06 -0.51 -0.08 0.00 -0.22 0.00 0.00 54.13 53.26 2jkj s LEU 130 Cb -0.08 -0.42 -0.04 0.00 0.50 0.00 0.00 46.19 46.15 2jkj s LEU 130 CO 0.00 -0.29 0.07 -0.89 -1.32 0.00 0.00 176.35 173.93 2jkj s THR 131 N 1.99 4.83 -0.08 3.68 2.01 -1.26 -1.01 115.64 125.80 2jkj s THR 131 Ca 0.02 -0.02 0.03 0.00 0.31 0.00 0.00 61.69 62.03 2jkj s THR 131 Cb -0.15 -3.19 0.01 0.00 0.01 0.00 0.00 72.50 69.18 2jkj s THR 131 CO -0.07 0.45 -0.16 -0.76 -0.69 0.00 0.00 174.62 173.39 2jkj s LEU 132 N 0.46 1.79 -0.09 4.42 1.43 -0.28 -1.69 118.68 124.71 2jkj s LEU 132 Ca 0.04 -0.40 -0.02 0.00 -1.03 0.00 0.00 54.13 52.72 2jkj s LEU 132 Cb -0.12 -1.04 -0.03 0.00 0.03 0.00 0.00 46.19 45.02 2jkj s LEU 132 CO 0.00 0.07 -0.01 -0.89 0.23 0.00 0.00 176.35 175.75 2jkj s THR 133 N 0.62 4.22 0.39 5.49 2.01 0.69 -0.52 115.64 128.54 2jkj s THR 133 Ca -0.15 -0.28 -0.21 0.00 0.31 0.00 0.00 61.69 61.37 2jkj s THR 133 Cb -0.16 -2.78 -0.10 0.00 0.01 0.00 0.00 72.50 69.46 2jkj s THR 133 CO 0.05 0.59 0.91 -0.83 -0.69 0.00 0.00 174.62 174.65 2jkj s GLY 134 N -0.71 2.45 0.00 4.40 0.00 -0.67 -0.73 107.32 112.06 2jkj s GLY 134 Ca 0.11 0.36 0.00 0.00 0.00 0.00 0.00 44.72 45.19 2jkj s GLY 134 CO 0.02 0.66 0.00 0.61 0.00 0.00 0.00 173.10 174.39 2jkj n GLY 135 N -0.38 -0.61 3.12 0.20 0.00 -0.56 -1.36 105.19 105.60 2jkj n GLY 135 Ca 0.05 -0.58 -0.08 0.00 0.00 0.00 0.00 46.02 45.42 2jkj n GLY 135 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 2jkj s TYR 136 N -3.31 0.68 0.10 1.61 1.13 -0.68 -0.81 117.35 116.07 2jkj s TYR 136 Ca 0.00 -1.08 0.06 0.00 -1.41 0.00 0.00 57.07 54.65 2jkj s TYR 136 Cb 0.00 -0.44 -0.04 0.00 -1.10 0.00 0.00 41.96 40.38 2jkj s TYR 136 CO 0.00 -0.36 -0.07 -0.46 -2.51 0.00 0.00 175.55 172.14 2jkj s TRP 137 N -3.89 2.81 -0.31 -3.49 -0.00 0.50 -0.97 118.94 113.59 2jkj s TRP 137 Ca 0.12 -0.12 0.02 0.00 -0.00 0.00 0.00 56.10 56.12 2jkj s TRP 137 Cb 0.07 -1.46 0.02 0.00 -0.00 0.00 0.00 33.47 32.10 2jkj s TRP 137 CO -0.06 0.44 0.58 0.00 -0.00 0.00 0.00 176.95 177.91