#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 0.00 -0.09 1.61 0.15 0.17 -4.98 113.70 110.57 2jkj s SER 1 Ca 0.00 -0.20 -0.11 0.00 0.70 0.00 0.00 55.95 56.34 2jkj s SER 1 Cb 0.00 0.23 -0.05 0.00 -1.71 0.00 0.00 66.02 64.49 2jkj s SER 1 CO 0.00 -0.41 0.26 0.12 1.20 0.00 0.00 173.24 174.41 2jkj s PHE 2 N -1.54 3.61 -0.21 3.44 2.19 -1.26 -1.19 117.98 123.02 2jkj s PHE 2 Ca -0.13 0.69 -0.00 0.00 0.33 0.00 0.00 56.93 57.81 2jkj s PHE 2 Cb -0.06 -2.14 0.02 0.00 -1.31 0.00 0.00 43.02 39.53 2jkj s PHE 2 CO 0.01 0.60 -0.13 0.99 1.83 0.00 0.00 175.22 178.52 2jkj s THR 3 N -0.73 2.48 -0.10 0.12 2.01 -0.14 -4.98 115.64 114.30 2jkj s THR 3 Ca 0.18 -0.95 -0.29 0.00 0.31 0.00 0.00 61.69 60.93 2jkj s THR 3 Cb -0.14 -2.15 -0.05 0.00 0.01 0.00 0.00 72.50 70.17 2jkj s THR 3 CO 0.07 0.39 1.69 -2.84 -0.69 0.00 0.00 174.62 173.24 2jkj s PRO 4 N 1.31 4.03 -0.50 4.92 0.02 -1.26 -1.67 135.00 141.85 2jkj s PRO 4 Ca 0.03 2.08 0.06 0.00 0.02 0.00 0.00 61.00 63.19 2jkj s PRO 4 Cb -0.15 -4.03 0.21 0.00 0.02 0.00 0.00 34.50 30.56 2jkj s PRO 4 CO -0.09 -1.02 0.81 0.45 -0.33 0.00 0.00 177.00 176.82 2jkj n SER 5 N 7.70 -3.15 0.00 2.53 2.88 -0.52 -4.95 113.62 118.12 2jkj n SER 5 Ca 0.18 -3.00 0.00 0.00 -1.33 0.00 0.00 58.87 54.73 2jkj n SER 5 Cb 0.43 1.74 0.00 0.00 -0.75 0.00 0.00 64.21 65.64 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 2.39 -1.88 3.96 0.46 0.00 -1.03 -3.67 105.19 105.42 2jkj n GLY 6 Ca 0.14 -1.17 -0.23 0.00 0.00 0.00 0.00 46.02 44.76 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 -2.49 2.48 -0.12 2.61 -4.23 -1.26 -4.49 115.64 108.13 2jkj s THR 7 Ca 0.00 -0.50 -0.03 0.00 -1.18 0.00 0.00 61.69 59.98 2jkj s THR 7 Cb 0.00 -2.98 -0.03 0.00 1.34 0.00 0.00 72.50 70.83 2jkj s THR 7 CO 0.00 0.00 -0.00 -0.89 -0.54 0.00 0.00 174.62 173.19 2jkj s THR 8 N -2.98 4.24 -0.12 3.99 2.01 -1.26 -1.65 115.64 119.86 2jkj s THR 8 Ca 0.59 -0.25 -0.00 0.00 0.31 0.00 0.00 61.69 62.33 2jkj s THR 8 Cb -0.10 -2.83 -0.02 0.00 0.01 0.00 0.00 72.50 69.56 2jkj s THR 8 CO 0.41 0.55 -0.12 -0.83 -0.69 0.00 0.00 174.62 173.94 2jkj s GLY 9 N -0.30 1.57 -0.18 4.40 0.00 0.30 -4.97 107.32 108.13 2jkj s GLY 9 Ca 0.06 -0.89 -0.01 0.00 0.00 0.00 0.00 44.72 43.88 2jkj s GLY 9 CO 0.02 -0.24 -0.11 -1.59 0.00 0.00 0.00 173.10 171.19 2jkj s THR 10 N 0.23 2.98 -0.37 0.90 2.01 -1.26 -1.15 115.64 118.98 2jkj s THR 10 Ca -0.08 -0.65 -0.13 0.00 0.31 0.00 0.00 61.69 61.14 2jkj s THR 10 Cb -0.15 -2.30 0.00 0.00 0.01 0.00 0.00 72.50 70.06 2jkj s THR 10 CO 0.05 0.48 0.25 -0.89 -0.69 0.00 0.00 174.62 173.82 2jkj s THR 11 N 1.02 5.14 -0.05 -0.82 2.01 -0.28 -4.96 115.64 117.70 2jkj s THR 11 Ca -0.01 -0.46 0.00 0.00 0.31 0.00 0.00 61.69 61.53 2jkj s THR 11 Cb -0.15 -3.75 -0.03 0.00 0.01 0.00 0.00 72.50 68.58 2jkj s THR 11 CO -0.02 -0.14 -0.03 -0.54 -0.69 0.00 0.00 174.62 173.21 2jkj s LYS 12 N 1.68 2.81 -0.14 4.92 1.02 -1.26 -1.39 119.74 127.39 2jkj s LYS 12 Ca 0.05 -0.54 -0.09 0.00 0.02 0.00 0.00 55.97 55.42 2jkj s LYS 12 Cb -0.18 -2.67 0.05 0.00 -0.52 0.00 0.00 37.83 34.51 2jkj s LYS 12 CO 0.10 0.66 0.34 -1.17 -0.92 0.00 0.00 175.35 174.35 2jkj s LEU 13 N -1.09 0.31 -0.24 3.17 2.96 0.09 -4.62 118.68 119.27 2jkj s LEU 13 Ca 0.15 0.72 -0.07 0.00 -0.22 0.00 0.00 54.13 54.71 2jkj s LEU 13 Cb -0.11 1.10 -0.03 0.00 0.50 0.00 0.00 46.19 47.66 2jkj s LEU 13 CO 0.05 -0.16 0.05 -0.89 -1.32 0.00 0.00 176.35 174.08 2jkj s THR 14 N 0.98 4.18 -0.14 3.68 2.01 -0.66 0.76 115.64 126.45 2jkj s THR 14 Ca -0.06 -0.22 -0.10 0.00 0.31 0.00 0.00 61.69 61.62 2jkj s THR 14 Cb -0.07 -2.95 -0.05 0.00 0.01 0.00 0.00 72.50 69.45 2jkj s THR 14 CO -0.07 0.36 0.20 -0.69 -0.69 0.00 0.00 174.62 173.72 2jkj s VAL 15 N 1.55 5.38 0.18 3.82 1.01 0.75 -0.97 120.40 132.13 2jkj s VAL 15 Ca 0.06 0.35 0.03 0.00 0.00 0.00 0.00 61.98 62.42 2jkj s VAL 15 Cb -0.15 -3.51 -0.01 0.00 0.00 0.00 0.00 36.38 32.71 2jkj s VAL 15 CO 0.03 0.51 0.11 0.35 0.00 0.00 0.00 175.10 176.10 2jkj n THR 16 N 2.76 0.00 -2.04 3.92 -2.24 0.24 -0.86 114.28 116.07 2jkj n THR 16 Ca -0.16 -1.22 0.00 0.00 -2.27 0.00 0.00 64.05 60.40 2jkj n THR 16 Cb 0.53 0.54 0.00 0.00 -2.10 0.00 0.00 70.33 69.30 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 -0.38 1.45 -0.07 -0.78 1.02 -1.26 -1.33 120.64 119.29 2jkj n GLU 17 Ca 0.01 0.00 -0.10 0.00 -0.02 0.00 0.00 57.16 57.05 2jkj n GLU 17 Cb 0.31 0.00 -0.03 0.00 -0.02 0.00 0.00 31.44 31.69 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 0.33 -6.34 3.49 3.64 -1.98 -3.36 116.57 112.35 2jkj h LYS 18 Ca 0.00 -0.04 -0.54 0.00 -1.27 0.00 0.00 60.65 58.80 2jkj h LYS 18 Cb 0.00 -0.07 -0.06 0.00 -0.41 0.00 0.00 32.23 31.69 2jkj h LYS 18 CO 0.00 0.31 1.11 0.00 -2.27 0.00 0.00 179.45 178.60 2jkj s GLN 20 N 5.76 3.61 -0.43 0.00 0.74 -1.26 -5.05 119.66 123.04 2jkj s GLN 20 Ca 0.47 -0.51 -0.04 0.00 0.05 0.00 0.00 55.36 55.34 2jkj s GLN 20 Cb -0.10 -3.32 0.11 0.00 1.10 0.00 0.00 33.01 30.80 2jkj s GLN 20 CO 0.21 -0.21 0.24 0.08 -0.55 0.00 0.00 175.29 175.05 2jkj s VAL 21 N 1.61 3.45 -0.35 1.34 1.01 -1.26 -5.07 120.40 121.12 2jkj s VAL 21 Ca 0.06 -2.05 -0.25 0.00 0.00 0.00 0.00 61.98 59.75 2jkj s VAL 21 Cb -0.15 -3.35 0.01 0.00 0.00 0.00 0.00 36.38 32.89 2jkj s VAL 21 CO 0.03 -0.71 0.86 -0.13 0.00 0.00 0.00 175.10 175.15 2jkj s ARG 22 N 1.13 3.84 -0.14 2.72 0.52 -1.26 -5.04 118.95 120.73 2jkj s ARG 22 Ca 0.08 0.51 -0.04 0.00 -0.52 0.00 0.00 55.73 55.76 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 -0.04 -0.87 0.00 0.08 0.02 0.00 0.00 175.30 174.50 2jkj s VAL 23 N 3.27 4.27 0.00 3.52 1.01 -1.26 -5.01 120.40 126.20 2jkj s VAL 23 Ca 0.35 -0.23 0.00 0.00 0.00 0.00 0.00 61.98 62.10 2jkj s VAL 23 Cb -0.13 -2.86 0.00 0.00 0.00 0.00 0.00 36.38 33.39 2jkj s VAL 23 CO 0.17 0.53 0.00 0.61 0.00 0.00 0.00 175.10 176.40 2jkj n GLY 24 N 3.03 -0.77 3.74 4.51 0.00 -1.26 -4.89 105.19 109.55 2jkj n GLY 24 Ca -0.18 -1.16 -0.36 0.00 0.00 0.00 0.00 46.02 44.32 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 4.85 0.29 1.61 -0.00 -1.26 -4.93 116.67 113.22 2jkj s ASP 25 Ca 0.00 2.51 -0.30 0.00 -0.00 0.00 0.00 52.55 54.75 2jkj s ASP 25 Cb 0.00 -2.61 -0.12 0.00 -0.00 0.00 0.00 42.92 40.19 2jkj s ASP 25 CO 0.00 -1.83 1.54 -0.11 -0.00 0.00 0.00 175.17 174.77 2jkj n LEU 26 N -1.80 4.08 -3.98 1.23 7.94 -1.26 -5.02 117.00 118.19 2jkj n LEU 26 Ca 0.15 1.15 -0.09 0.00 -1.11 0.00 0.00 56.01 56.10 2jkj n LEU 26 Cb 0.49 -1.56 -0.08 0.00 0.53 0.00 0.00 43.42 42.81 2jkj n LEU 26 CO 0.46 -0.00 -0.11 0.42 -1.11 0.00 0.00 177.39 177.05 2jkj s THR 27 N -0.09 0.10 -0.28 1.96 -4.23 -1.26 -5.11 115.64 106.73 2jkj s THR 27 Ca 0.64 -1.47 -0.29 0.00 -1.18 0.00 0.00 61.69 59.39 2jkj s THR 27 Cb -0.53 -1.77 -0.02 0.00 1.34 0.00 0.00 72.50 71.52 2jkj s THR 27 CO 0.50 -0.44 1.75 -0.69 -0.54 0.00 0.00 174.62 175.20 2jkj s VAL 28 N -3.96 3.52 0.02 2.29 1.01 -1.26 -4.97 120.40 117.05 2jkj s VAL 28 Ca 0.16 0.55 0.02 0.00 0.00 0.00 0.00 61.98 62.71 2jkj s VAL 28 Cb 0.05 -3.63 -0.02 0.00 0.00 0.00 0.00 36.38 32.78 2jkj s VAL 28 CO -0.02 -0.36 -0.08 0.00 0.00 0.00 0.00 175.10 174.64 2jkj s ALA 29 N 6.30 0.60 0.07 5.51 0.00 -1.26 -1.66 121.76 131.32 2jkj s ALA 29 Ca 0.78 -0.56 -0.10 0.00 0.00 0.00 0.00 51.96 52.08 2jkj s ALA 29 Cb -0.24 -0.05 0.01 0.00 0.00 0.00 0.00 23.12 22.84 2jkj s ALA 29 CO 0.33 0.06 0.22 0.15 0.00 0.00 0.00 175.76 176.52 2jkj s LYS 30 N -0.94 0.80 0.25 0.00 1.02 -0.15 -4.95 119.74 115.78 2jkj s LYS 30 Ca -0.04 -0.77 -0.10 0.00 0.02 0.00 0.00 55.97 55.08 2jkj s LYS 30 Cb -0.07 0.33 -0.07 0.00 -0.52 0.00 0.00 37.83 37.50 2jkj s LYS 30 CO 0.00 -0.25 0.59 0.95 -0.92 0.00 0.00 175.35 175.72 2jkj s THR 31 N -3.23 4.89 0.42 2.17 -4.23 -1.26 -0.59 115.64 113.81 2jkj s THR 31 Ca -0.00 0.55 0.17 0.00 -1.18 0.00 0.00 61.69 61.23 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 -0.08 -0.11 1.87 0.08 -0.54 0.00 0.00 174.62 175.85 2jkj h ARG 32 N 2.45 0.40 0.00 3.99 0.11 -1.49 0.29 114.38 120.13 2jkj h ARG 32 Ca -0.47 -0.02 0.00 0.00 0.10 0.00 0.00 59.98 59.59 2jkj h ARG 32 Cb 1.17 -0.09 0.00 0.00 1.11 0.00 0.00 29.97 32.16 2jkj h ARG 32 CO 0.68 0.27 0.00 0.78 0.10 0.00 0.00 179.97 181.80 2jkj h GLY 33 N 0.41 0.00 1.33 0.08 0.00 -1.86 0.42 103.07 103.46 2jkj h GLY 33 Ca 0.45 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.78 2jkj h GLY 33 CO -0.16 0.00 -0.42 -1.06 0.00 0.00 0.00 176.54 174.89 2jkj n GLN 34 N -3.01 0.16 -0.98 4.80 6.02 1.00 -4.40 117.38 120.97 2jkj n GLN 34 Ca -0.03 0.06 -0.23 0.00 -0.01 0.00 0.00 57.00 56.79 2jkj n GLN 34 Cb 0.09 -1.62 -0.07 0.00 1.02 0.00 0.00 30.24 29.66 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 -1.86 6.09 -4.90 1.08 4.77 0.14 -4.85 117.00 117.46 2jkj n LEU 35 Ca 0.05 -3.36 -0.28 0.00 -0.03 0.00 0.00 56.01 52.40 2jkj n LEU 35 Cb 0.39 -1.29 0.01 0.00 -2.33 0.00 0.00 43.42 40.20 2jkj n LEU 35 CO 0.34 1.42 0.50 0.42 -1.33 0.00 0.00 177.39 178.74 2jkj s THR 36 N 2.17 4.52 0.17 -5.08 -4.23 -1.26 -1.18 115.64 110.75 2jkj s THR 36 Ca 0.57 0.23 -0.33 0.00 -1.18 0.00 0.00 61.69 60.97 2jkj s THR 36 Cb 0.19 -3.75 -0.13 0.00 1.34 0.00 0.00 72.50 70.15 2jkj s THR 36 CO -0.03 -0.78 1.65 -0.67 -0.54 0.00 0.00 174.62 174.25 2jkj n ASP 37 N -2.42 3.46 0.00 3.99 2.03 -1.26 -1.62 116.55 120.74 2jkj n ASP 37 Ca 0.02 1.07 0.00 0.00 0.52 0.00 0.00 54.79 56.40 2jkj n ASP 37 Cb 0.56 -1.48 0.00 0.00 -0.72 0.00 0.00 41.12 39.47 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 3.80 0.00 -1.72 -1.67 0.00 0.11 -4.94 120.51 116.09 2jkj n ALA 38 Ca 0.17 0.00 -0.42 0.00 0.00 0.00 0.00 53.44 53.18 2jkj n ALA 38 Cb 0.31 -0.10 -0.03 0.00 0.00 0.00 0.00 19.45 19.64 2jkj n ALA 38 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2jkj n ALA 39 N 1.00 2.68 -1.87 0.00 0.00 -0.64 -4.48 120.51 117.20 2jkj n ALA 39 Ca 0.00 0.40 -0.41 0.00 0.00 0.00 0.00 53.44 53.43 2jkj n ALA 39 Cb 0.00 -2.50 -0.03 0.00 0.00 0.00 0.00 19.45 16.92 2jkj n ALA 39 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 2jkj s PRO 40 N 0.92 4.49 -0.19 0.00 0.04 -1.26 -0.25 135.00 138.74 2jkj s PRO 40 Ca 0.74 1.97 -0.01 0.00 0.04 0.00 0.00 61.00 63.74 2jkj s PRO 40 Cb -0.52 -3.17 -0.12 0.00 0.04 0.00 0.00 34.50 30.74 2jkj s PRO 40 CO 0.35 -0.04 -0.19 -0.89 0.04 0.00 0.00 177.00 176.27 2jkj n ILE 41 N 1.65 1.09 0.00 0.56 5.41 0.20 -4.91 119.36 123.36 2jkj n ILE 41 Ca 0.02 -0.39 0.00 0.00 1.00 0.00 0.00 62.75 63.38 2jkj n ILE 41 Cb 0.44 -1.30 0.00 0.00 -0.71 0.00 0.00 39.64 38.07 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 2.41 2.12 3.91 7.39 0.00 -1.19 -5.01 105.19 114.83 2jkj n GLY 42 Ca -0.35 -0.71 -0.28 0.00 0.00 0.00 0.00 46.02 44.68 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 3.59 -0.25 1.61 0.04 -1.26 -1.40 135.00 135.33 2jkj s PRO 43 Ca 0.00 -0.12 -0.01 0.00 0.04 0.00 0.00 61.00 60.92 2jkj s PRO 43 Cb 0.00 -2.71 0.07 0.00 0.04 0.00 0.00 34.50 31.90 2jkj s PRO 43 CO 0.00 0.27 0.02 0.08 0.04 0.00 0.00 177.00 177.41 2jkj s VAL 44 N -2.02 1.07 0.32 -0.36 1.01 0.77 -4.95 120.40 116.24 2jkj s VAL 44 Ca 0.42 -1.10 -0.29 0.00 0.00 0.00 0.00 61.98 61.01 2jkj s VAL 44 Cb -0.11 -1.56 -0.10 0.00 0.00 0.00 0.00 36.38 34.62 2jkj s VAL 44 CO 0.30 -0.31 1.20 0.42 0.00 0.00 0.00 175.10 176.71 2jkj s THR 45 N 1.58 3.09 -0.05 3.92 -4.23 -1.26 -0.75 115.64 117.94 2jkj s THR 45 Ca 0.01 1.08 0.01 0.00 -1.18 0.00 0.00 61.69 61.60 2jkj s THR 45 Cb -0.18 -3.68 0.02 0.00 1.34 0.00 0.00 72.50 70.01 2jkj s THR 45 CO -0.12 0.24 -0.04 -0.69 -0.54 0.00 0.00 174.62 173.47 2jkj s VAL 46 N -1.19 0.55 -0.23 2.29 1.01 0.16 -4.93 120.40 118.05 2jkj s VAL 46 Ca 0.48 -0.10 -0.03 0.00 0.00 0.00 0.00 61.98 62.33 2jkj s VAL 46 Cb -0.35 -0.59 0.08 0.00 0.00 0.00 0.00 36.38 35.51 2jkj s VAL 46 CO 0.46 0.24 0.08 -1.10 0.00 0.00 0.00 175.10 174.78 2jkj s GLN 47 N 1.12 0.45 0.15 2.72 -1.52 -1.26 -0.90 119.66 120.43 2jkj s GLN 47 Ca -0.08 -0.51 -0.03 0.00 -1.95 0.00 0.00 55.36 52.79 2jkj s GLN 47 Cb -0.14 -1.82 -0.05 0.00 -0.22 0.00 0.00 33.01 30.78 2jkj s GLN 47 CO -0.01 -0.80 0.37 0.00 -0.25 0.00 0.00 175.29 174.60 2jkj s ALA 48 N 1.92 3.82 -0.06 6.09 0.00 -0.56 -5.02 121.76 127.94 2jkj s ALA 48 Ca 0.04 -0.65 -0.04 0.00 0.00 0.00 0.00 51.96 51.31 2jkj s ALA 48 Cb -0.17 -2.07 0.02 0.00 0.00 0.00 0.00 23.12 20.90 2jkj s ALA 48 CO -0.18 0.62 0.14 -0.51 0.00 0.00 0.00 175.76 175.83 2jkj s LEU 49 N -2.83 1.18 -0.97 0.00 1.02 -1.26 -4.59 118.68 111.23 2jkj s LEU 49 Ca 0.40 0.29 0.00 0.00 0.02 0.00 0.00 54.13 54.84 2jkj s LEU 49 Cb -0.12 0.45 0.00 0.00 0.02 0.00 0.00 46.19 46.54 2jkj s LEU 49 CO 0.26 -0.09 0.00 0.61 0.02 0.00 0.00 176.35 177.16 2jkj n GLY 50 N 3.45 -0.05 1.32 -3.19 0.00 -1.26 -4.93 105.19 100.54 2jkj n GLY 50 Ca -0.18 -0.42 -0.09 0.00 0.00 0.00 0.00 46.02 45.33 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 1.40 0.00 -0.16 0.00 3.04 -1.92 -1.91 116.42 116.87 2jkj h ASP 52 Ca 0.23 0.00 -0.07 0.00 -3.24 0.00 0.00 57.03 53.95 2jkj h ASP 52 Cb 1.38 0.00 -0.04 0.00 -1.04 0.00 0.00 39.33 39.63 2jkj h ASP 52 CO 0.46 0.07 -0.19 0.00 -2.04 0.00 0.00 179.24 177.54 2jkj n ALA 53 N -2.37 3.55 -2.27 4.15 0.00 -1.26 -3.47 120.51 118.84 2jkj n ALA 53 Ca -0.03 -3.00 -0.09 0.00 0.00 0.00 0.00 53.44 50.33 2jkj n ALA 53 Cb 0.16 -0.54 -0.09 0.00 0.00 0.00 0.00 19.45 18.97 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 -3.12 0.88 -0.41 0.00 1.81 -1.00 -4.95 118.95 112.15 2jkj s ARG 54 Ca 0.40 -1.29 -0.16 0.00 -1.72 0.00 0.00 55.73 52.96 2jkj s ARG 54 Cb 0.36 0.27 0.02 0.00 -0.45 0.00 0.00 34.95 35.15 2jkj s ARG 54 CO -0.01 -0.25 0.34 -0.65 -0.68 0.00 0.00 175.30 174.05 2jkj s GLN 55 N -3.98 3.03 0.36 3.54 -0.21 -1.25 -2.10 119.66 119.05 2jkj s GLN 55 Ca 0.17 -0.92 -0.27 0.00 0.02 0.00 0.00 55.36 54.35 2jkj s GLN 55 Cb 0.07 -3.97 -0.12 0.00 1.00 0.00 0.00 33.01 29.99 2jkj s GLN 55 CO -0.03 -0.76 1.18 0.28 -2.12 0.00 0.00 175.29 173.84 2jkj n VAL 56 N 5.24 2.18 -3.76 1.09 0.31 -1.26 -0.35 118.33 121.77 2jkj n VAL 56 Ca -0.10 -0.50 -0.11 0.00 -0.01 0.00 0.00 64.34 63.62 2jkj n VAL 56 Cb 0.47 -1.38 -0.07 0.00 -0.91 0.00 0.00 33.84 31.95 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 -1.14 -0.62 -0.08 3.52 0.00 0.24 -0.84 121.76 122.84 2jkj s ALA 57 Ca 0.58 -0.09 0.02 0.00 0.00 0.00 0.00 51.96 52.47 2jkj s ALA 57 Cb -0.58 0.36 0.01 0.00 0.00 0.00 0.00 23.12 22.91 2jkj s ALA 57 CO 0.60 -0.43 -0.12 -0.51 0.00 0.00 0.00 175.76 175.29 2jkj s LEU 58 N -2.20 1.60 -0.12 0.00 2.01 -0.26 -1.46 118.68 118.24 2jkj s LEU 58 Ca -0.03 -0.32 -0.01 0.00 0.01 0.00 0.00 54.13 53.77 2jkj s LEU 58 Cb -0.00 -0.88 -0.02 0.00 0.01 0.00 0.00 46.19 45.29 2jkj s LEU 58 CO -0.05 0.01 -0.07 -0.75 1.01 0.00 0.00 176.35 176.50 2jkj s LYS 59 N 0.87 3.32 0.34 1.70 2.20 0.08 -0.78 119.74 127.47 2jkj s LYS 59 Ca -0.10 -0.58 -0.12 0.00 -0.36 0.00 0.00 55.97 54.81 2jkj s LYS 59 Cb -0.15 -2.74 -0.07 0.00 -1.51 0.00 0.00 37.83 33.36 2jkj s LYS 59 CO 0.01 0.36 0.71 0.00 -0.36 0.00 0.00 175.35 176.07 2jkj s ALA 60 N 0.02 3.39 0.62 3.13 0.00 -0.53 -0.14 121.76 128.25 2jkj s ALA 60 Ca -0.01 -0.14 -0.19 0.00 0.00 0.00 0.00 51.96 51.62 2jkj s ALA 60 Cb -0.14 -2.67 -0.02 0.00 0.00 0.00 0.00 23.12 20.29 2jkj s ALA 60 CO 0.03 0.21 1.28 -0.51 0.00 0.00 0.00 175.76 176.77 2jkj s ASP 61 N -2.71 4.86 0.41 0.00 1.11 -0.77 -4.84 116.67 114.73 2jkj s ASP 61 Ca 0.51 2.58 0.22 0.00 0.18 0.00 0.00 52.55 56.04 2jkj s ASP 61 Cb -0.10 -2.62 1.20 0.00 1.07 0.00 0.00 42.92 42.47 2jkj s ASP 61 CO 0.24 -1.83 1.73 0.74 1.18 0.00 0.00 175.17 177.24 2jkj h THR 62 N 0.77 0.41 -0.00 -1.27 2.02 -1.94 0.49 112.91 113.38 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 0.09 0.00 0.00 -1.74 0.00 0.00 68.15 67.82 2jkj h THR 62 CO 0.54 0.05 0.00 0.47 0.37 0.00 0.00 175.52 176.96 2jkj n ASP 63 N -4.64 0.08 -0.58 4.18 8.00 -1.26 -3.62 116.55 118.72 2jkj n ASP 63 Ca 0.29 -1.24 0.06 0.00 0.71 0.00 0.00 54.79 54.61 2jkj n ASP 63 Cb 1.04 -0.00 0.10 0.00 -0.02 0.00 0.00 41.12 42.23 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 -0.83 2.42 -3.81 -2.24 3.02 0.17 -4.71 115.26 109.28 2jkj n ASN 64 Ca 0.19 -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 -0.07 0.00 -0.61 0.00 0.00 39.78 39.10 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 -1.02 0.06 -0.30 3.10 -0.12 -1.24 -1.40 117.98 117.07 2jkj s PHE 65 Ca 0.19 -0.45 -0.17 0.00 -0.05 0.00 0.00 56.93 56.45 2jkj s PHE 65 Cb 0.12 0.01 0.21 0.00 -0.63 0.00 0.00 43.02 42.73 2jkj s PHE 65 CO 0.16 -0.56 1.31 -2.00 -0.05 0.00 0.00 175.22 174.08 2jkj s GLU 66 N -3.70 0.01 -0.97 1.99 2.12 -0.49 -4.97 118.70 112.69 2jkj s GLU 66 Ca 0.03 0.02 -0.08 0.00 0.36 0.00 0.00 54.97 55.30 2jkj s GLU 66 Cb 0.04 0.00 -0.02 0.00 0.26 0.00 0.00 34.13 34.40 2jkj s GLU 66 CO -0.10 -0.00 0.79 0.94 -0.54 0.00 0.00 175.26 176.34 2jkj n GLN 67 N 2.83 -1.60 -0.96 4.30 7.27 -1.26 -1.67 117.38 126.30 2jkj n GLN 67 Ca -0.16 0.91 -0.03 0.00 0.07 0.00 0.00 57.00 57.78 2jkj n GLN 67 Cb 0.56 -4.95 -0.01 0.00 2.41 0.00 0.00 30.24 28.25 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 -1.56 0.32 3.40 1.69 0.00 -1.26 -4.88 105.19 102.90 2jkj n GLY 68 Ca -0.08 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.62 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 -2.01 2.31 0.16 1.61 1.02 -0.67 -4.99 119.74 117.18 2jkj s LYS 69 Ca 0.00 -0.81 0.04 0.00 0.02 0.00 0.00 55.97 55.22 2jkj s LYS 69 Cb 0.00 -2.22 -0.04 0.00 -0.52 0.00 0.00 37.83 35.06 2jkj s LYS 69 CO 0.00 0.59 0.20 -0.06 -0.92 0.00 0.00 175.35 175.16 2jkj s PHE 70 N -0.68 3.27 -0.19 3.18 0.40 -1.26 -1.39 117.98 121.31 2jkj s PHE 70 Ca 0.11 0.03 -0.30 0.00 -0.60 0.00 0.00 56.93 56.16 2jkj s PHE 70 Cb -0.10 -1.56 0.14 0.00 0.51 0.00 0.00 43.02 42.01 2jkj s PHE 70 CO -0.00 0.52 1.08 -0.59 0.70 0.00 0.00 175.22 176.93 2jkj s PHE 71 N -1.77 -0.29 0.50 0.36 -0.12 -0.49 -2.34 117.98 113.84 2jkj s PHE 71 Ca 0.32 0.48 -0.18 0.00 -0.05 0.00 0.00 56.93 57.51 2jkj s PHE 71 Cb -0.10 0.46 -0.08 0.00 -0.63 0.00 0.00 43.02 42.67 2jkj s PHE 71 CO 0.25 -0.27 0.99 -0.51 -0.05 0.00 0.00 175.22 175.63 2jkj s LEU 72 N -1.15 3.69 -0.04 -1.99 1.02 -0.13 -4.56 118.68 115.52 2jkj s LEU 72 Ca 0.01 1.63 0.04 0.00 0.02 0.00 0.00 54.13 55.83 2jkj s LEU 72 Cb -0.01 -4.52 -0.00 0.00 0.02 0.00 0.00 46.19 41.68 2jkj s LEU 72 CO -0.01 -0.60 -0.16 -0.51 0.02 0.00 0.00 176.35 175.09 2jkj s ILE 73 N -2.49 1.33 0.83 -0.59 1.10 -0.36 -1.33 121.20 119.69 2jkj s ILE 73 Ca 0.60 -0.66 -0.12 0.00 -0.51 0.00 0.00 60.65 59.96 2jkj s ILE 73 Cb -0.10 -1.15 0.10 0.00 0.15 0.00 0.00 42.46 41.45 2jkj s ILE 73 CO 0.28 0.39 1.16 -0.94 -2.11 0.00 0.00 174.94 173.71 2jkj s SER 74 N 0.07 3.62 0.54 4.50 1.04 -0.46 -1.50 113.70 121.51 2jkj s SER 74 Ca -0.04 2.18 0.28 0.00 0.48 0.00 0.00 55.95 58.85 2jkj s SER 74 Cb -0.11 -2.57 1.45 0.00 0.10 0.00 0.00 66.02 64.89 2jkj s SER 74 CO 0.02 -2.64 1.95 0.44 0.98 0.00 0.00 173.24 173.98 2jkj h ASP 75 N -1.22 0.00 -0.04 7.02 5.19 -1.62 0.21 116.42 125.95 2jkj h ASP 75 Ca -0.45 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 55.96 2jkj h ASP 75 Cb 1.27 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.78 2jkj h ASP 75 CO 0.46 0.00 0.00 -0.46 -3.12 0.00 0.00 179.24 176.12 2jkj n ASN 76 N -4.25 1.04 -0.64 6.45 2.04 -1.26 -4.91 115.26 113.74 2jkj n ASN 76 Ca 0.13 -1.42 -0.08 0.00 -0.44 0.00 0.00 54.58 52.76 2jkj n ASN 76 Cb 0.75 -0.02 -0.04 0.00 -2.53 0.00 0.00 39.78 37.94 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 -0.16 -4.86 -0.14 0.53 4.05 0.73 -4.87 115.26 110.55 2jkj n ASN 77 Ca 0.19 0.21 -0.27 0.00 0.45 0.00 0.00 54.58 55.15 2jkj n ASN 77 Cb 0.26 -3.09 -0.10 0.00 1.23 0.00 0.00 39.78 38.08 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 -1.62 0.60 -3.47 1.20 0.63 -1.26 -4.92 116.66 107.82 2jkj n ARG 78 Ca -0.08 0.25 -0.37 0.00 -0.92 0.00 0.00 57.85 56.72 2jkj n ARG 78 Cb 0.42 -1.50 -0.06 0.00 0.45 0.00 0.00 32.46 31.76 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 -7.30 6.64 0.07 6.15 1.01 -1.26 -4.96 116.67 117.01 2jkj s ASP 79 Ca -0.38 0.76 0.04 0.00 0.71 0.00 0.00 52.55 53.68 2jkj s ASP 79 Cb 0.14 -2.23 -0.04 0.00 1.01 0.00 0.00 42.92 41.80 2jkj s ASP 79 CO 0.51 0.16 -0.00 -0.54 0.21 0.00 0.00 175.17 175.52 2jkj s LYS 80 N -0.10 2.60 -0.42 8.23 1.02 -1.26 -1.35 119.74 128.45 2jkj s LYS 80 Ca 0.22 -0.79 0.02 0.00 0.02 0.00 0.00 55.97 55.44 2jkj s LYS 80 Cb -0.15 -2.57 0.13 0.00 -0.52 0.00 0.00 37.83 34.73 2jkj s LYS 80 CO 0.09 0.56 0.22 -1.17 -0.92 0.00 0.00 175.35 174.13 2jkj s LEU 81 N -2.13 2.60 0.22 3.17 2.96 -0.44 -4.95 118.68 120.11 2jkj s LEU 81 Ca 0.24 -2.52 -0.32 0.00 -0.22 0.00 0.00 54.13 51.31 2jkj s LEU 81 Cb -0.12 -1.00 -0.13 0.00 0.50 0.00 0.00 46.19 45.45 2jkj s LEU 81 CO 0.16 -0.28 1.58 -1.22 -1.32 0.00 0.00 176.35 175.27 2jkj n TYR 82 N 3.68 2.50 -4.25 5.38 4.02 -1.26 -0.95 117.16 126.27 2jkj n TYR 82 Ca 0.08 0.25 -0.14 0.00 -0.01 0.00 0.00 57.90 58.08 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 0.52 0.48 -0.07 -0.72 -7.23 -0.99 -0.98 120.40 111.42 2jkj s VAL 83 Ca 0.72 -1.98 0.04 0.00 -1.81 0.00 0.00 61.98 58.95 2jkj s VAL 83 Cb -0.59 -2.33 -0.02 0.00 0.56 0.00 0.00 36.38 34.00 2jkj s VAL 83 CO 0.42 -0.26 -0.17 0.20 -0.31 0.00 0.00 175.10 174.98 2jkj s ASN 84 N -3.20 3.77 -0.24 4.85 0.01 0.14 -4.39 114.94 115.87 2jkj s ASN 84 Ca 0.30 -0.31 -0.07 0.00 -0.71 0.00 0.00 52.86 52.08 2jkj s ASN 84 Cb 0.07 -0.98 -0.03 0.00 0.41 0.00 0.00 41.25 40.72 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 -0.37 4.28 -0.13 0.60 1.01 -1.26 -1.66 121.20 123.67 2jkj s ILE 85 Ca 0.03 -0.18 -0.06 0.00 0.00 0.00 0.00 60.65 60.44 2jkj s ILE 85 Cb -0.12 -2.99 0.06 0.00 0.01 0.00 0.00 42.46 39.41 2jkj s ILE 85 CO 0.02 0.35 0.31 -0.60 0.00 0.00 0.00 174.94 175.02 2jkj s ARG 86 N 1.52 0.25 0.76 2.79 3.52 -0.89 -4.99 118.95 121.91 2jkj s ARG 86 Ca 0.06 0.68 -0.14 0.00 -0.13 0.00 0.00 55.73 56.20 2jkj s ARG 86 Cb -0.15 -0.04 0.06 0.00 -1.56 0.00 0.00 34.95 33.25 2jkj s ARG 86 CO 0.03 -0.19 1.18 -1.25 -0.81 0.00 0.00 175.30 174.26 2jkj s PRO 87 N 1.63 2.02 0.37 5.12 0.04 -1.26 -0.84 135.00 142.08 2jkj s PRO 87 Ca -0.07 1.64 0.24 0.00 0.04 0.00 0.00 61.00 62.85 2jkj s PRO 87 Cb -0.10 -1.83 0.42 0.00 0.04 0.00 0.00 34.50 33.02 2jkj s PRO 87 CO -0.10 -1.90 1.60 1.79 0.04 0.00 0.00 177.00 178.43 2jkj h THR 88 N -0.60 0.00 0.00 1.26 1.35 -1.48 -3.45 112.91 109.99 2jkj h THR 88 Ca -0.46 -0.88 0.00 0.00 -0.55 0.00 0.00 66.41 64.52 2jkj h THR 88 Cb 1.28 1.84 0.00 0.00 -1.73 0.00 0.00 68.15 69.54 2jkj h THR 88 CO 0.49 0.00 0.00 -0.90 -0.25 0.00 0.00 175.52 174.86 2jkj n ASP 89 N -2.88 0.00 0.00 5.36 3.85 -1.26 -5.09 116.55 116.53 2jkj n ASP 89 Ca 0.04 0.00 0.00 0.00 -0.71 0.00 0.00 54.79 54.12 2jkj n ASP 89 Cb 0.51 0.00 0.00 0.00 -1.35 0.00 0.00 41.12 40.28 2jkj n ASP 89 CO 0.00 0.00 0.00 -1.54 -1.01 0.00 0.00 177.20 174.65 2jkj n SER 91 N -0.00 0.00 -4.69 -1.12 3.41 -1.26 -5.19 113.62 104.76 2jkj n SER 91 Ca 0.00 0.00 -0.39 0.00 -0.26 0.00 0.00 58.87 58.22 2jkj n SER 91 Cb 0.00 0.00 -0.06 0.00 -0.26 0.00 0.00 64.21 63.89 2jkj n SER 91 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2jkj s ALA 92 N -1.85 3.51 0.17 7.33 0.00 -1.26 -4.87 121.76 124.80 2jkj s ALA 92 Ca 0.00 -0.29 0.07 0.00 0.00 0.00 0.00 51.96 51.73 2jkj s ALA 92 Cb 0.00 -2.73 -0.04 0.00 0.00 0.00 0.00 23.12 20.34 2jkj s ALA 92 CO 0.00 -0.22 -0.13 -1.58 0.00 0.00 0.00 175.76 173.82 2jkj s TRP 93 N 1.14 1.54 0.08 0.00 0.52 -1.26 -0.95 118.94 120.01 2jkj s TRP 93 Ca 0.25 -0.61 0.07 0.00 0.02 0.00 0.00 56.10 55.83 2jkj s TRP 93 Cb -0.15 -0.75 -0.03 0.00 -1.15 0.00 0.00 33.47 31.39 2jkj s TRP 93 CO 0.10 0.24 -0.18 0.99 0.02 0.00 0.00 176.95 178.12 2jkj s THR 94 N -2.86 1.50 -0.17 2.01 2.01 0.11 -4.87 115.64 113.37 2jkj s THR 94 Ca 0.18 -1.39 -0.05 0.00 0.31 0.00 0.00 61.69 60.74 2jkj s THR 94 Cb -0.01 -1.37 -0.03 0.00 0.01 0.00 0.00 72.50 71.10 2jkj s THR 94 CO 0.04 -0.07 -0.01 -0.89 -0.69 0.00 0.00 174.62 173.01 2jkj s THR 95 N -1.12 4.09 -0.27 -0.82 2.01 -1.26 -1.33 115.64 116.95 2jkj s THR 95 Ca 0.04 -0.28 -0.02 0.00 0.31 0.00 0.00 61.69 61.74 2jkj s THR 95 Cb -0.10 -2.81 0.12 0.00 0.01 0.00 0.00 72.50 69.72 2jkj s THR 95 CO 0.03 0.48 0.26 -0.62 -0.69 0.00 0.00 174.62 174.07 2jkj s ASP 96 N 0.46 1.83 -1.18 3.53 3.68 0.11 -4.96 116.67 120.14 2jkj s ASP 96 Ca -0.02 -0.68 -0.30 0.00 2.13 0.00 0.00 52.55 53.69 2jkj s ASP 96 Cb -0.14 0.38 0.03 0.00 -1.45 0.00 0.00 42.92 41.73 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 5.31 -4.58 0.00 -0.34 5.15 -1.26 -1.16 115.26 118.37 2jkj n ASN 97 Ca -0.03 -1.20 0.00 0.00 -0.60 0.00 0.00 54.58 52.75 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 0.85 3.41 8.20 0.00 -1.26 -5.01 105.19 109.43 2jkj n GLY 98 Ca -0.11 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.58 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 -3.33 3.21 -0.42 1.61 1.01 -0.31 -1.45 120.40 120.72 2jkj s VAL 99 Ca 0.00 -0.61 -0.01 0.00 0.00 0.00 0.00 61.98 61.36 2jkj s VAL 99 Cb 0.00 -2.35 0.11 0.00 0.00 0.00 0.00 36.38 34.14 2jkj s VAL 99 CO 0.00 0.53 0.19 0.12 0.00 0.00 0.00 175.10 175.94 2jkj s PHE 100 N 0.24 3.60 0.20 5.22 5.36 0.04 0.05 117.98 132.68 2jkj s PHE 100 Ca -0.08 -2.62 0.09 0.00 -0.96 0.00 0.00 56.93 53.36 2jkj s PHE 100 Cb -0.15 -3.14 -0.04 0.00 -0.34 0.00 0.00 43.02 39.35 2jkj s PHE 100 CO 0.05 -0.95 -0.06 1.52 -1.46 0.00 0.00 175.22 174.33 2jkj s TYR 101 N 0.91 2.69 0.19 10.12 1.13 -0.44 -1.10 117.35 130.86 2jkj s TYR 101 Ca 0.10 -0.20 -0.29 0.00 -1.41 0.00 0.00 57.07 55.27 2jkj s TYR 101 Cb -0.22 -1.28 -0.08 0.00 -1.10 0.00 0.00 41.96 39.28 2jkj s TYR 101 CO -0.05 0.54 0.92 0.21 -2.51 0.00 0.00 175.55 174.66 2jkj s LYS 102 N -3.04 4.77 0.51 -3.49 2.20 -0.02 0.06 119.74 120.73 2jkj s LYS 102 Ca 0.27 1.42 0.29 0.00 -0.36 0.00 0.00 55.97 57.59 2jkj s LYS 102 Cb -0.08 -3.30 1.24 0.00 -1.51 0.00 0.00 37.83 34.17 2jkj s LYS 102 CO 0.17 0.45 1.95 -0.91 -0.36 0.00 0.00 175.35 176.64 2jkj h ASN 103 N 4.56 0.00 -3.06 1.43 -0.26 -1.38 -3.43 115.58 113.44 2jkj h ASN 103 Ca -0.45 0.00 -0.63 0.00 -0.56 0.00 0.00 56.30 54.66 2jkj h ASN 103 Cb 1.20 0.00 -0.14 0.00 -1.06 0.00 0.00 38.32 38.32 2jkj h ASN 103 CO 0.69 0.11 -0.73 -0.62 -1.06 0.00 0.00 177.43 175.82 2jkj s ASP 104 N -5.94 4.25 0.89 5.81 3.68 -1.26 -5.08 116.67 119.01 2jkj s ASP 104 Ca 0.00 -0.57 -0.14 0.00 2.13 0.00 0.00 52.55 53.98 2jkj s ASP 104 Cb 0.10 -0.72 0.15 0.00 -1.45 0.00 0.00 42.92 41.00 2jkj s ASP 104 CO 0.58 0.11 1.25 0.68 0.13 0.00 0.00 175.17 177.92 2jkj s VAL 105 N -1.66 2.02 0.00 1.11 -7.23 -1.26 -4.50 120.40 108.88 2jkj s VAL 105 Ca 0.24 -0.03 0.00 0.00 -1.81 0.00 0.00 61.98 60.38 2jkj s VAL 105 Cb -0.09 -2.99 0.00 0.00 0.56 0.00 0.00 36.38 33.86 2jkj s VAL 105 CO 0.15 0.00 0.00 0.61 -0.31 0.00 0.00 175.10 175.55 2jkj n GLY 106 N -3.54 3.11 3.56 2.32 0.00 -0.75 -4.91 105.19 104.97 2jkj n GLY 106 Ca 0.12 -1.88 -0.43 0.00 0.00 0.00 0.00 46.02 43.84 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 6.82 0.36 1.61 0.01 -1.18 -4.49 113.70 116.83 2jkj s SER 107 Ca 0.00 -2.39 -0.27 0.00 1.31 0.00 0.00 55.95 54.60 2jkj s SER 107 Cb 0.00 -2.55 -0.09 0.00 0.21 0.00 0.00 66.02 63.59 2jkj s SER 107 CO 0.00 -1.15 1.15 0.86 0.41 0.00 0.00 173.24 174.51 2jkj s TRP 108 N 3.90 3.23 -0.05 2.43 -0.00 -1.26 -4.68 118.94 122.52 2jkj s TRP 108 Ca 0.51 1.59 0.02 0.00 -0.00 0.00 0.00 56.10 58.21 2jkj s TRP 108 Cb 0.02 -3.37 0.02 0.00 -0.00 0.00 0.00 33.47 30.14 2jkj s TRP 108 CO 0.04 -1.09 -0.09 0.20 -0.00 0.00 0.00 176.95 176.01 2jkj s GLY 109 N -1.04 0.62 0.00 5.86 0.00 -1.26 -1.50 107.32 110.00 2jkj s GLY 109 Ca 0.53 -0.25 0.00 0.00 0.00 0.00 0.00 44.72 45.00 2jkj s GLY 109 CO 0.40 0.22 0.00 0.61 0.00 0.00 0.00 173.10 174.33 2jkj n GLY 110 N 3.84 -1.23 3.31 0.20 0.00 -0.07 -5.01 105.19 106.22 2jkj n GLY 110 Ca -0.24 -0.82 -0.33 0.00 0.00 0.00 0.00 46.02 44.64 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 -2.91 2.63 -0.30 -0.61 -1.09 -1.26 -0.66 121.20 117.00 2jkj s ILE 111 Ca 0.00 -0.81 -0.08 0.00 -2.23 0.00 0.00 60.65 57.52 2jkj s ILE 111 Cb 0.00 -2.07 -0.00 0.00 -1.58 0.00 0.00 42.46 38.81 2jkj s ILE 111 CO 0.00 0.54 0.12 -0.63 -1.23 0.00 0.00 174.94 173.74 2jkj s ILE 112 N 0.35 4.34 0.16 2.92 -1.09 0.07 -1.06 121.20 126.90 2jkj s ILE 112 Ca -0.14 -0.49 -0.18 0.00 -2.23 0.00 0.00 60.65 57.61 2jkj s ILE 112 Cb -0.17 -3.20 -0.07 0.00 -1.58 0.00 0.00 42.46 37.44 2jkj s ILE 112 CO 0.07 0.10 0.63 -0.83 -1.23 0.00 0.00 174.94 173.68 2jkj s GLY 113 N 1.57 2.59 -0.24 6.18 0.00 -0.02 -0.16 107.32 117.24 2jkj s GLY 113 Ca 0.04 0.04 -0.05 0.00 0.00 0.00 0.00 44.72 44.75 2jkj s GLY 113 CO 0.05 0.39 -0.01 -0.42 0.00 0.00 0.00 173.10 173.10 2jkj s ILE 114 N -1.39 3.55 0.18 0.90 -1.09 -0.49 -2.10 121.20 120.76 2jkj s ILE 114 Ca 0.38 -0.50 0.09 0.00 -2.23 0.00 0.00 60.65 58.38 2jkj s ILE 114 Cb -0.17 -2.66 -0.04 0.00 -1.58 0.00 0.00 42.46 38.00 2jkj s ILE 114 CO 0.20 0.36 -0.18 -0.31 -1.23 0.00 0.00 174.94 173.78 2jkj s TYR 115 N 1.49 1.84 0.04 3.97 2.02 -0.66 0.60 117.35 126.65 2jkj s TYR 115 Ca 0.05 -0.48 -0.30 0.00 -0.37 0.00 0.00 57.07 55.97 2jkj s TYR 115 Cb -0.15 -0.89 -0.06 0.00 -0.40 0.00 0.00 41.96 40.46 2jkj s TYR 115 CO -0.02 0.37 1.28 0.08 -1.57 0.00 0.00 175.55 175.70 2jkj s VAL 116 N -2.30 3.85 -0.68 0.71 1.01 0.66 0.27 120.40 123.92 2jkj s VAL 116 Ca 0.19 1.29 -0.16 0.00 0.00 0.00 0.00 61.98 63.30 2jkj s VAL 116 Cb -0.04 -3.83 0.16 0.00 0.00 0.00 0.00 36.38 32.67 2jkj s VAL 116 CO 0.07 0.06 0.66 -0.62 0.00 0.00 0.00 175.10 175.28 2jkj s ASP 117 N 1.32 6.43 0.00 3.32 2.15 -0.15 0.08 116.67 129.83 2jkj s ASP 117 Ca 0.61 -2.10 0.00 0.00 0.43 0.00 0.00 52.55 51.48 2jkj s ASP 117 Cb -0.31 -2.23 0.00 0.00 -0.30 0.00 0.00 42.92 40.08 2jkj s ASP 117 CO 0.28 -0.79 0.00 0.61 -0.17 0.00 0.00 175.17 175.09 2jkj n GLY 118 N 4.78 -1.56 3.66 2.66 0.00 -1.26 -4.72 105.19 108.74 2jkj n GLY 118 Ca -0.01 -1.36 -0.47 0.00 0.00 0.00 0.00 46.02 44.19 2jkj n GLY 118 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 2jkj n GLN 119 N -0.44 2.06 -2.71 1.61 1.13 -1.26 -4.36 117.38 113.41 2jkj n GLN 119 Ca 0.00 0.74 -0.06 0.00 -1.94 0.00 0.00 57.00 55.74 2jkj n GLN 119 Cb 0.00 -2.50 0.05 0.00 0.11 0.00 0.00 30.24 27.90 2jkj n GLN 119 CO 0.00 0.00 0.00 1.04 -1.44 0.00 0.00 177.06 176.66 2jkj n GLN 120 N 3.42 1.31 0.00 -1.09 6.02 -0.33 -4.90 117.38 121.81 2jkj n GLN 120 Ca 0.17 -3.09 0.08 0.00 -0.01 0.00 0.00 57.00 54.16 2jkj n GLN 120 Cb 0.28 -1.14 0.48 0.00 1.02 0.00 0.00 30.24 30.88 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 -0.32 0.06 1.06 5.09 -2.24 -1.23 -1.92 114.28 114.78 2jkj n THR 121 Ca 0.06 0.02 0.12 0.00 -2.27 0.00 0.00 64.05 61.98 2jkj n THR 121 Cb 0.82 -0.75 0.13 0.00 -2.10 0.00 0.00 70.33 68.42 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 2.44 -4.68 3.42 3.02 -1.26 -4.29 115.26 112.87 2jkj n ASN 122 Ca 0.12 -1.74 -0.53 0.00 -0.03 0.00 0.00 54.58 52.40 2jkj n ASN 122 Cb 0.07 0.16 -0.06 0.00 -0.61 0.00 0.00 39.78 39.33 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 0.69 0.31 -1.82 3.41 -1.04 -0.81 -4.88 114.28 110.15 2jkj n THR 123 Ca 0.13 -0.06 -0.41 0.00 -2.04 0.00 0.00 64.05 61.67 2jkj n THR 123 Cb 0.52 -1.36 -0.01 0.00 -1.82 0.00 0.00 70.33 67.66 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 3.01 4.13 0.61 -2.82 0.02 -1.26 -4.78 135.00 133.90 2jkj s PRO 124 Ca 0.93 2.55 -0.19 0.00 0.02 0.00 0.00 61.00 64.31 2jkj s PRO 124 Cb -0.92 -3.00 -0.04 0.00 0.02 0.00 0.00 34.50 30.56 2jkj s PRO 124 CO 0.57 -0.56 1.11 -2.30 -0.33 0.00 0.00 177.00 175.49 2jkj n PRO 125 N 1.32 1.06 -3.27 5.54 -0.02 -1.26 -4.85 135.00 133.52 2jkj n PRO 125 Ca 0.04 0.41 0.00 0.00 -2.02 0.00 0.00 63.50 61.93 2jkj n PRO 125 Cb 0.39 -2.32 0.00 0.00 -0.02 0.00 0.00 33.50 31.55 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 1.12 -1.23 3.41 -1.23 0.00 -0.04 -4.94 105.19 102.29 2jkj n GLY 126 Ca 0.14 -1.37 -0.37 0.00 0.00 0.00 0.00 46.02 44.41 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 -3.14 5.20 -0.05 1.61 0.01 -1.26 -0.18 114.94 117.13 2jkj s ASN 127 Ca 0.00 -0.42 -0.00 0.00 -0.71 0.00 0.00 52.86 51.73 2jkj s ASN 127 Cb 0.00 -1.92 -0.03 0.00 0.41 0.00 0.00 41.25 39.70 2jkj s ASN 127 CO 0.00 -0.11 -0.01 -0.31 -1.51 0.00 0.00 177.10 175.15 2jkj s TYR 128 N 1.58 3.09 0.02 2.20 2.02 0.23 -1.47 117.35 125.02 2jkj s TYR 128 Ca 0.05 0.12 0.02 0.00 -0.37 0.00 0.00 57.07 56.90 2jkj s TYR 128 Cb -0.16 -1.73 -0.02 0.00 -0.40 0.00 0.00 41.96 39.65 2jkj s TYR 128 CO 0.04 0.44 -0.07 0.99 -1.57 0.00 0.00 175.55 175.37 2jkj s THR 129 N -0.94 0.55 -0.15 -0.71 2.01 -0.56 -0.73 115.64 115.12 2jkj s THR 129 Ca 0.15 -0.75 -0.02 0.00 0.31 0.00 0.00 61.69 61.38 2jkj s THR 129 Cb -0.11 -0.55 0.05 0.00 0.01 0.00 0.00 72.50 71.89 2jkj s THR 129 CO 0.05 -0.16 0.03 -0.22 -0.69 0.00 0.00 174.62 173.63 2jkj s LEU 130 N -0.99 0.90 -0.18 4.42 2.96 -0.48 -1.22 118.68 124.09 2jkj s LEU 130 Ca -0.04 -0.53 -0.08 0.00 -0.22 0.00 0.00 54.13 53.25 2jkj s LEU 130 Cb -0.07 -0.51 -0.04 0.00 0.50 0.00 0.00 46.19 46.06 2jkj s LEU 130 CO 0.00 -0.27 0.08 -0.89 -1.32 0.00 0.00 176.35 173.96 2jkj s THR 131 N 1.92 4.96 -0.08 3.68 2.01 -1.26 -1.12 115.64 125.74 2jkj s THR 131 Ca 0.01 0.02 0.02 0.00 0.31 0.00 0.00 61.69 62.06 2jkj s THR 131 Cb -0.15 -3.24 0.01 0.00 0.01 0.00 0.00 72.50 69.13 2jkj s THR 131 CO -0.07 0.46 -0.15 -0.76 -0.69 0.00 0.00 174.62 173.42 2jkj s LEU 132 N 0.30 1.72 -0.10 4.42 1.43 -0.30 -1.85 118.68 124.30 2jkj s LEU 132 Ca 0.05 -0.37 -0.02 0.00 -1.03 0.00 0.00 54.13 52.75 2jkj s LEU 132 Cb -0.12 -0.98 -0.03 0.00 0.03 0.00 0.00 46.19 45.08 2jkj s LEU 132 CO -0.00 0.05 -0.01 -0.89 0.23 0.00 0.00 176.35 175.72 2jkj s THR 133 N 0.71 4.20 0.42 5.49 2.01 0.81 -0.54 115.64 128.74 2jkj s THR 133 Ca -0.13 -0.28 -0.21 0.00 0.31 0.00 0.00 61.69 61.38 2jkj s THR 133 Cb -0.16 -2.78 -0.11 0.00 0.01 0.00 0.00 72.50 69.46 2jkj s THR 133 CO 0.03 0.58 0.95 -0.83 -0.69 0.00 0.00 174.62 174.66 2jkj s GLY 134 N -0.58 2.42 0.00 4.40 0.00 -0.66 -0.74 107.32 112.16 2jkj s GLY 134 Ca 0.09 0.41 0.00 0.00 0.00 0.00 0.00 44.72 45.23 2jkj s GLY 134 CO 0.02 0.70 0.00 0.61 0.00 0.00 0.00 173.10 174.43 2jkj n GLY 135 N -0.56 -0.57 3.13 0.20 0.00 -0.54 -1.44 105.19 105.41 2jkj n GLY 135 Ca 0.07 -0.67 -0.09 0.00 0.00 0.00 0.00 46.02 45.33 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 -3.16 0.71 -0.18 1.61 1.13 -0.67 -0.59 117.35 116.20 2jkj s TYR 136 Ca 0.00 -0.97 -0.06 0.00 -1.41 0.00 0.00 57.07 54.63 2jkj s TYR 136 Cb 0.00 -0.45 -0.03 0.00 -1.10 0.00 0.00 41.96 40.37 2jkj s TYR 136 CO 0.00 -0.25 0.02 -0.46 -2.51 0.00 0.00 175.55 172.35 2jkj s TRP 137 N -3.69 3.14 0.00 -3.49 -0.11 0.52 -0.97 118.94 114.34 2jkj s TRP 137 Ca 0.09 -0.12 0.00 0.00 1.22 0.00 0.00 56.10 57.29 2jkj s TRP 137 Cb 0.06 -2.04 0.00 0.00 -1.50 0.00 0.00 33.47 29.99 2jkj s TRP 137 CO -0.07 0.03 0.00 0.00 -4.62 0.00 0.00 176.95 172.29