#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1kgj n GLY 6 N 0.00 0.80 0.16 0.00 0.00 -1.26 -5.00 105.19 99.89 1kgj n GLY 6 Ca 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 46.02 45.95 1kgj n GLY 6 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 1kgj h GLU 7 N 0.00 -0.29 -7.12 1.61 4.81 -2.06 -3.46 114.58 108.07 1kgj h GLU 7 Ca 0.00 0.02 -0.46 0.00 -0.13 0.00 0.00 59.36 58.79 1kgj h GLU 7 Cb 0.00 0.07 0.01 0.00 0.63 0.00 0.00 28.75 29.46 1kgj h GLU 7 CO 0.00 -0.09 0.37 -1.54 -0.73 0.00 0.00 179.01 177.02 1kgj s SER 8 N -5.27 6.53 -0.20 1.04 1.04 -1.26 -5.01 113.70 110.57 1kgj s SER 8 Ca -0.07 1.74 0.15 0.00 0.48 0.00 0.00 55.95 58.25 1kgj s SER 8 Cb 0.00 -2.54 -0.24 0.00 0.10 0.00 0.00 66.02 63.35 1kgj s SER 8 CO 0.23 -0.65 0.07 1.17 0.98 0.00 0.00 173.24 175.04 1kgj n LYS 9 N -1.17 0.68 -4.36 4.02 4.81 -1.26 -4.90 118.16 115.98 1kgj n LYS 9 Ca 0.08 0.04 -0.32 0.00 -0.87 0.00 0.00 58.31 57.24 1kgj n LYS 9 Cb 0.53 -1.54 -0.16 0.00 0.02 0.00 0.00 35.03 33.88 1kgj n LYS 9 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1kgj h PRO 11 N 7.66 0.44 -4.92 0.00 0.13 -1.91 -3.42 132.00 129.98 1kgj h PRO 11 Ca -0.38 -0.19 -0.66 0.00 -0.87 0.00 0.00 66.00 63.90 1kgj h PRO 11 Cb 1.16 -0.01 -0.26 0.00 0.13 0.00 0.00 31.00 32.02 1kgj h PRO 11 CO 0.58 0.72 -0.67 -1.17 -0.23 0.00 0.00 178.00 177.23 1kgj s LEU 12 N -8.53 3.35 0.04 1.56 0.20 -1.26 0.63 118.68 114.68 1kgj s LEU 12 Ca -0.06 -0.48 0.05 0.00 0.69 0.00 0.00 54.13 54.32 1kgj s LEU 12 Cb 0.13 -1.82 -0.02 0.00 -0.43 0.00 0.00 46.19 44.05 1kgj s LEU 12 CO 0.79 -0.09 -0.13 -0.32 -0.29 0.00 0.00 176.35 176.31 1kgj s MET 13 N 1.51 0.89 -0.04 1.98 1.75 -1.15 -4.55 119.30 119.69 1kgj s MET 13 Ca 0.05 -0.74 0.04 0.00 -1.25 0.00 0.00 55.69 53.78 1kgj s MET 13 Cb -0.16 -0.88 -0.00 0.00 2.84 0.00 0.00 34.83 36.63 1kgj s MET 13 CO 0.00 0.22 -0.16 0.54 -0.65 0.00 0.00 175.02 174.96 1kgj s VAL 14 N -0.87 1.38 -0.06 10.11 0.11 -1.25 -0.90 120.40 128.92 1kgj s VAL 14 Ca 0.01 -0.69 0.02 0.00 -2.93 0.00 0.00 61.98 58.39 1kgj s VAL 14 Cb -0.08 -1.19 0.01 0.00 -1.53 0.00 0.00 36.38 33.60 1kgj s VAL 14 CO 0.01 0.40 -0.11 -0.75 -3.33 0.00 0.00 175.10 171.32 1kgj s LYS 15 N 0.04 1.61 -0.03 1.54 2.20 0.97 -1.68 119.74 124.39 1kgj s LYS 15 Ca -0.04 -0.38 0.07 0.00 -0.36 0.00 0.00 55.97 55.27 1kgj s LYS 15 Cb -0.11 -1.35 -0.02 0.00 -1.51 0.00 0.00 37.83 34.84 1kgj s LYS 15 CO 0.02 0.01 -0.23 0.08 -0.36 0.00 0.00 175.35 174.87 1kgj s VAL 16 N 0.72 1.84 0.20 4.02 1.01 -0.37 -0.64 120.40 127.18 1kgj s VAL 16 Ca -0.14 -0.98 0.09 0.00 0.00 0.00 0.00 61.98 60.95 1kgj s VAL 16 Cb -0.16 -1.53 -0.05 0.00 0.00 0.00 0.00 36.38 34.65 1kgj s VAL 16 CO 0.03 0.52 -0.17 -0.76 0.00 0.00 0.00 175.10 174.72 1kgj s LEU 17 N -0.44 2.52 -0.30 3.92 1.43 0.15 -2.41 118.68 123.54 1kgj s LEU 17 Ca 0.06 -0.96 -0.04 0.00 -1.03 0.00 0.00 54.13 52.16 1kgj s LEU 17 Cb -0.10 -0.79 0.04 0.00 0.03 0.00 0.00 46.19 45.37 1kgj s LEU 17 CO 0.00 -0.09 0.03 -0.62 0.23 0.00 0.00 176.35 175.90 1kgj s ASP 18 N -3.09 4.97 0.40 2.29 -1.08 0.16 0.19 116.67 120.51 1kgj s ASP 18 Ca 0.21 -1.11 0.21 0.00 -0.52 0.00 0.00 52.55 51.35 1kgj s ASP 18 Cb -0.03 -1.77 0.34 0.00 -1.46 0.00 0.00 42.92 39.99 1kgj s ASP 18 CO 0.08 -0.25 1.59 0.00 0.52 0.00 0.00 175.17 177.11 1kgj h ALA 19 N 8.10 0.92 -0.02 3.66 0.00 -1.13 0.16 119.26 130.94 1kgj h ALA 19 Ca -0.25 -0.12 -0.23 0.00 0.00 0.00 0.00 54.91 54.31 1kgj h ALA 19 Cb 1.08 -0.02 0.02 0.00 0.00 0.00 0.00 17.79 18.87 1kgj h ALA 19 CO 0.57 0.17 -0.90 0.28 0.00 0.00 0.00 179.25 179.37 1kgj h VAL 20 N 0.00 1.31 0.00 0.00 2.07 -1.94 -3.36 116.25 114.33 1kgj h VAL 20 Ca -0.00 -2.16 0.00 0.00 0.82 0.00 0.00 66.70 65.36 1kgj h VAL 20 Cb 1.07 2.38 0.00 0.00 -1.52 0.00 0.00 31.29 33.22 1kgj h VAL 20 CO 0.02 0.66 -1.02 0.54 0.02 0.00 0.00 177.57 177.79 1kgj n ARG 21 N -3.96 1.43 -3.16 1.57 1.74 -1.25 -5.02 116.66 108.01 1kgj n ARG 21 Ca -0.10 -0.04 -0.14 0.00 -0.77 0.00 0.00 57.85 56.79 1kgj n ARG 21 Cb 0.81 -1.29 0.07 0.00 -1.02 0.00 0.00 32.46 31.04 1kgj n ARG 21 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1kgj n GLY 22 N 1.43 -0.60 3.49 -0.13 0.00 0.53 -5.03 105.19 104.88 1kgj n GLY 22 Ca 0.01 0.26 -0.09 0.00 0.00 0.00 0.00 46.02 46.20 1kgj n GLY 22 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1kgj s SER 23 N -3.78 -0.14 0.42 1.61 1.04 -1.08 -5.00 113.70 106.77 1kgj s SER 23 Ca 0.20 -0.68 -0.25 0.00 0.48 0.00 0.00 55.95 55.70 1kgj s SER 23 Cb -0.03 0.54 -0.08 0.00 0.10 0.00 0.00 66.02 66.55 1kgj s SER 23 CO 0.65 -1.03 1.27 -2.84 0.98 0.00 0.00 173.24 172.27 1kgj s PRO 24 N -3.93 3.90 -0.31 4.02 0.02 -1.26 -0.66 135.00 136.78 1kgj s PRO 24 Ca 0.14 2.06 -0.24 0.00 0.02 0.00 0.00 61.00 62.99 1kgj s PRO 24 Cb 0.00 -2.67 0.00 0.00 0.02 0.00 0.00 34.50 31.85 1kgj s PRO 24 CO 0.00 -0.52 0.80 0.00 -0.33 0.00 0.00 177.00 176.95 1kgj s ALA 25 N -1.32 3.53 -0.01 -1.55 0.00 -1.01 -4.70 121.76 116.69 1kgj s ALA 25 Ca 0.59 -0.41 0.01 0.00 0.00 0.00 0.00 51.96 52.14 1kgj s ALA 25 Cb -0.36 -3.32 -0.04 0.00 0.00 0.00 0.00 23.12 19.41 1kgj s ALA 25 CO 0.45 -1.22 -0.00 0.14 0.00 0.00 0.00 175.76 175.13 1kgj s VAL 26 N 2.98 4.14 -0.82 0.00 -7.23 -1.26 -3.90 120.40 114.31 1kgj s VAL 26 Ca 0.33 -0.56 -0.04 0.00 -1.81 0.00 0.00 61.98 59.90 1kgj s VAL 26 Cb -0.14 -2.82 0.00 0.00 0.56 0.00 0.00 36.38 33.98 1kgj s VAL 26 CO 0.13 0.42 0.49 0.47 -0.31 0.00 0.00 175.10 176.29 1kgj n ASP 27 N 1.53 -4.28 -4.68 4.85 10.43 0.09 -4.99 116.55 119.50 1kgj n ASP 27 Ca -0.15 -0.22 -0.38 0.00 2.57 0.00 0.00 54.79 56.60 1kgj n ASP 27 Cb 0.53 -3.02 -0.07 0.00 1.84 0.00 0.00 41.12 40.40 1kgj n ASP 27 CO 0.00 0.00 0.00 -0.69 -1.07 0.00 0.00 177.20 175.44 1kgj s VAL 28 N -3.02 5.20 0.08 2.53 1.01 -1.26 -4.85 120.40 120.10 1kgj s VAL 28 Ca 0.24 0.73 -0.31 0.00 0.00 0.00 0.00 61.98 62.64 1kgj s VAL 28 Cb -0.11 -3.73 -0.06 0.00 0.00 0.00 0.00 36.38 32.48 1kgj s VAL 28 CO 0.30 0.27 1.24 0.00 0.00 0.00 0.00 175.10 176.91 1kgj s ALA 29 N 1.17 3.44 -0.05 5.51 0.00 -1.26 -1.46 121.76 129.11 1kgj s ALA 29 Ca 0.20 0.92 0.03 0.00 0.00 0.00 0.00 51.96 53.11 1kgj s ALA 29 Cb -0.15 -3.46 0.00 0.00 0.00 0.00 0.00 23.12 19.51 1kgj s ALA 29 CO 0.08 -0.47 -0.14 0.08 0.00 0.00 0.00 175.76 175.31 1kgj s VAL 30 N 0.97 1.20 -0.04 0.00 1.01 -0.03 -1.23 120.40 122.28 1kgj s VAL 30 Ca 0.59 -0.56 -0.00 0.00 0.00 0.00 0.00 61.98 62.01 1kgj s VAL 30 Cb -0.31 -1.05 0.03 0.00 0.00 0.00 0.00 36.38 35.04 1kgj s VAL 30 CO 0.30 0.36 0.01 -0.54 0.00 0.00 0.00 175.10 175.23 1kgj s LYS 31 N 0.27 0.27 0.06 2.72 1.02 -0.42 -0.68 119.74 122.98 1kgj s LYS 31 Ca -0.07 0.13 0.02 0.00 0.02 0.00 0.00 55.97 56.07 1kgj s LYS 31 Cb -0.12 -0.55 -0.04 0.00 -0.52 0.00 0.00 37.83 36.60 1kgj s LYS 31 CO 0.02 -0.19 0.08 0.08 -0.92 0.00 0.00 175.35 174.42 1kgj s VAL 32 N 1.35 4.61 0.19 3.17 1.01 0.13 -0.29 120.40 130.56 1kgj s VAL 32 Ca -0.05 -0.66 0.02 0.00 0.00 0.00 0.00 61.98 61.29 1kgj s VAL 32 Cb -0.13 -3.19 -0.05 0.00 0.00 0.00 0.00 36.38 33.01 1kgj s VAL 32 CO -0.02 0.18 -0.00 -0.36 0.00 0.00 0.00 175.10 174.90 1kgj s PHE 33 N -1.34 1.30 -0.05 5.22 0.08 0.40 -1.43 117.98 122.15 1kgj s PHE 33 Ca 0.28 -0.99 -0.02 0.00 0.12 0.00 0.00 56.93 56.32 1kgj s PHE 33 Cb -0.12 -0.74 0.03 0.00 -0.57 0.00 0.00 43.02 41.62 1kgj s PHE 33 CO 0.20 -0.16 0.05 0.21 -0.10 0.00 0.00 175.22 175.42 1kgj s LYS 34 N -3.90 0.01 -0.56 0.44 2.20 0.85 -1.29 119.74 117.49 1kgj s LYS 34 Ca 0.25 0.33 -0.26 0.00 -0.36 0.00 0.00 55.97 55.92 1kgj s LYS 34 Cb 0.06 -0.63 -0.07 0.00 -1.51 0.00 0.00 37.83 35.69 1kgj s LYS 34 CO 0.05 -0.34 2.29 0.21 -0.36 0.00 0.00 175.35 177.19 1kgj s LYS 35 N 2.14 2.16 0.85 4.03 2.20 -0.59 -0.22 119.74 130.31 1kgj s LYS 35 Ca 0.05 1.11 -0.11 0.00 -0.36 0.00 0.00 55.97 56.66 1kgj s LYS 35 Cb -0.12 -4.58 0.10 0.00 -1.51 0.00 0.00 37.83 31.72 1kgj s LYS 35 CO -0.04 -3.29 1.10 0.99 -0.36 0.00 0.00 175.35 173.75 1kgj s THR 36 N 11.80 2.80 0.28 3.43 2.01 0.47 -4.65 115.64 131.78 1kgj s THR 36 Ca 0.90 0.26 0.06 0.00 0.31 0.00 0.00 61.69 63.22 1kgj s THR 36 Cb -0.15 -2.60 0.35 0.00 0.01 0.00 0.00 72.50 70.11 1kgj s THR 36 CO 0.22 -0.34 1.36 0.00 -0.69 0.00 0.00 174.62 175.17 1kgj n ALA 37 N -3.85 0.56 0.28 7.40 0.00 -1.26 0.17 120.51 123.81 1kgj n ALA 37 Ca 0.09 0.92 0.12 0.00 0.00 0.00 0.00 53.44 54.57 1kgj n ALA 37 Cb 0.53 -0.73 0.58 0.00 0.00 0.00 0.00 19.45 19.83 1kgj n ALA 37 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.50 177.06 1kgj h ASP 38 N 0.00 0.00 0.00 0.00 3.32 -2.01 -3.44 116.42 114.29 1kgj h ASP 38 Ca 0.58 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.63 1kgj h ASP 38 Cb 1.31 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.86 1kgj h ASP 38 CO -0.78 0.00 0.00 0.61 -1.72 0.00 0.00 179.24 177.35 1kgj n GLY 39 N -0.62 0.28 3.77 2.75 0.00 0.44 -5.08 105.19 106.73 1kgj n GLY 39 Ca 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.71 1kgj n GLY 39 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1kgj s SER 40 N -2.06 4.65 -0.44 1.61 1.04 -1.22 -4.62 113.70 112.67 1kgj s SER 40 Ca 0.00 1.84 -0.12 0.00 0.48 0.00 0.00 55.95 58.15 1kgj s SER 40 Cb 0.00 -2.53 0.07 0.00 0.10 0.00 0.00 66.02 63.66 1kgj s SER 40 CO 0.00 -1.94 0.32 0.26 0.98 0.00 0.00 173.24 172.86 1kgj s TRP 41 N -2.81 3.28 0.09 5.02 0.52 -1.26 0.18 118.94 123.96 1kgj s TRP 41 Ca 0.62 -1.16 -0.25 0.00 0.02 0.00 0.00 56.10 55.33 1kgj s TRP 41 Cb -0.18 -2.98 -0.06 0.00 -1.15 0.00 0.00 33.47 29.10 1kgj s TRP 41 CO 0.53 -0.79 0.79 -2.00 0.02 0.00 0.00 176.95 175.50 1kgj s GLU 42 N 1.55 4.54 -0.36 4.98 2.12 0.69 -4.75 118.70 127.46 1kgj s GLU 42 Ca 0.03 1.13 -0.27 0.00 0.36 0.00 0.00 54.97 56.22 1kgj s GLU 42 Cb -0.23 -3.33 -0.05 0.00 0.26 0.00 0.00 34.13 30.78 1kgj s GLU 42 CO 0.05 0.37 2.19 -2.14 -0.54 0.00 0.00 175.26 175.20 1kgj s PRO 43 N -0.42 2.76 -0.13 4.30 0.02 -1.26 -0.11 135.00 140.17 1kgj s PRO 43 Ca 0.38 1.61 -0.15 0.00 0.02 0.00 0.00 61.00 62.87 1kgj s PRO 43 Cb -0.22 -4.42 -0.13 0.00 0.02 0.00 0.00 34.50 29.75 1kgj s PRO 43 CO 0.25 -2.53 0.34 0.35 -0.33 0.00 0.00 177.00 175.08 1kgj h PHE 44 N 16.29 0.00 -2.73 6.54 3.57 -1.53 -3.47 116.94 135.60 1kgj h PHE 44 Ca -0.33 0.00 0.10 0.00 3.53 0.00 0.00 57.97 61.27 1kgj h PHE 44 Cb 1.23 0.00 -0.04 0.00 2.79 0.00 0.00 35.95 39.93 1kgj h PHE 44 CO 0.96 0.54 0.37 0.00 -2.23 0.00 0.00 178.31 177.95 1kgj s ALA 45 N -2.40 -1.29 -0.28 2.41 0.00 -0.98 -4.99 121.76 114.23 1kgj s ALA 45 Ca -0.11 -0.29 -0.21 0.00 0.00 0.00 0.00 51.96 51.35 1kgj s ALA 45 Cb -0.01 0.73 0.08 0.00 0.00 0.00 0.00 23.12 23.93 1kgj s ALA 45 CO 0.36 -1.03 0.74 -1.54 0.00 0.00 0.00 175.76 174.28 1kgj s SER 46 N -3.04 -0.80 0.22 0.00 1.04 -1.26 0.19 113.70 110.05 1kgj s SER 46 Ca 0.14 1.41 -0.01 0.00 0.48 0.00 0.00 55.95 57.97 1kgj s SER 46 Cb -0.04 1.38 0.01 0.00 0.10 0.00 0.00 66.02 67.47 1kgj s SER 46 CO 0.06 -0.23 0.31 0.61 0.98 0.00 0.00 173.24 174.97 1kgj n GLY 47 N 3.37 2.49 2.86 7.32 0.00 0.14 -5.00 105.19 116.38 1kgj n GLY 47 Ca -0.17 -1.53 -0.23 0.00 0.00 0.00 0.00 46.02 44.09 1kgj n GLY 47 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1kgj s LYS 48 N -2.51 0.98 -0.01 1.61 2.47 -1.26 -0.85 119.74 120.16 1kgj s LYS 48 Ca 0.19 -0.09 -0.34 0.00 -1.56 0.00 0.00 55.97 54.17 1kgj s LYS 48 Cb -0.01 -1.10 -0.13 0.00 -1.46 0.00 0.00 37.83 35.13 1kgj s LYS 48 CO 0.13 -0.19 1.76 0.25 0.16 0.00 0.00 175.35 177.46 1kgj n THR 49 N 4.63 0.36 -0.25 3.43 -2.24 -0.54 -4.83 114.28 114.85 1kgj n THR 49 Ca -0.15 -0.07 0.00 0.00 -2.27 0.00 0.00 64.05 61.56 1kgj n THR 49 Cb 0.50 -1.70 0.00 0.00 -2.10 0.00 0.00 70.33 67.03 1kgj n THR 49 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1kgj n ALA 50 N 5.42 0.00 0.30 6.98 0.00 0.67 -0.73 120.51 133.15 1kgj n ALA 50 Ca 0.21 0.00 0.15 0.00 0.00 0.00 0.00 53.44 53.80 1kgj n ALA 50 Cb 0.28 0.00 0.71 0.00 0.00 0.00 0.00 19.45 20.45 1kgj n ALA 50 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.50 178.99 1kgj h GLU 51 N 0.00 0.00 -0.31 0.00 4.81 -1.91 -1.95 114.58 115.22 1kgj h GLU 51 Ca 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.23 1kgj h GLU 51 Cb 0.00 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.38 1kgj h GLU 51 CO 0.00 0.00 0.00 -1.13 -0.73 0.00 0.00 179.01 177.15 1kgj n SER 52 N -2.64 2.91 0.00 1.04 3.41 -1.26 -4.78 113.62 112.30 1kgj n SER 52 Ca -0.00 -1.91 0.00 0.00 -0.26 0.00 0.00 58.87 56.69 1kgj n SER 52 Cb 0.17 -0.20 0.00 0.00 -0.26 0.00 0.00 64.21 63.93 1kgj n SER 52 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1kgj n GLY 53 N 1.39 1.09 3.95 5.00 0.00 -0.73 -4.79 105.19 111.10 1kgj n GLY 53 Ca 0.18 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.95 1kgj n GLY 53 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1kgj s GLU 54 N -0.09 3.44 -0.20 1.61 2.02 -1.26 -1.23 118.70 122.99 1kgj s GLU 54 Ca 0.00 -0.63 -0.01 0.00 0.02 0.00 0.00 54.97 54.35 1kgj s GLU 54 Cb 0.00 -2.95 0.05 0.00 0.10 0.00 0.00 34.13 31.34 1kgj s GLU 54 CO 0.00 0.50 -0.02 -1.17 0.02 0.00 0.00 175.26 174.59 1kgj s LEU 55 N -3.39 1.83 0.22 1.80 2.96 -0.68 -0.24 118.68 121.18 1kgj s LEU 55 Ca 0.34 -0.90 0.08 0.00 -0.22 0.00 0.00 54.13 53.43 1kgj s LEU 55 Cb -0.11 -0.91 -0.04 0.00 0.50 0.00 0.00 46.19 45.64 1kgj s LEU 55 CO 0.29 -0.24 0.01 -1.00 -1.32 0.00 0.00 176.35 174.09 1kgj s HIS 56 N 1.62 2.79 -0.06 5.38 3.76 -1.26 -3.84 115.29 123.68 1kgj s HIS 56 Ca -0.02 -0.18 -0.00 0.00 -0.15 0.00 0.00 55.06 54.71 1kgj s HIS 56 Cb -0.17 -1.29 0.00 0.00 1.11 0.00 0.00 32.58 32.23 1kgj s HIS 56 CO -0.07 0.56 0.02 0.41 -0.85 0.00 0.00 174.74 174.81 1kgj n GLY 57 N -0.58 0.57 0.08 -2.22 0.00 -1.26 -4.99 105.19 96.79 1kgj n GLY 57 Ca -0.08 -0.77 -0.12 0.00 0.00 0.00 0.00 46.02 45.06 1kgj n GLY 57 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 1kgj h LEU 58 N -0.04 -0.05 0.00 0.99 3.38 -1.84 -3.49 115.31 114.25 1kgj h LEU 58 Ca -0.02 -0.61 -0.21 0.00 0.09 0.00 0.00 57.88 57.12 1kgj h LEU 58 Cb 1.01 0.01 -0.05 0.00 0.09 0.00 0.00 40.66 41.73 1kgj h LEU 58 CO 0.02 0.66 -0.08 1.07 0.09 0.00 0.00 178.44 180.20 1kgj n THR 59 N -4.77 0.00 -4.43 0.22 5.66 -1.26 -4.88 114.28 104.81 1kgj n THR 59 Ca -0.08 -1.42 -0.22 0.00 -3.05 0.00 0.00 64.05 59.28 1kgj n THR 59 Cb 0.33 0.91 -0.10 0.00 -1.55 0.00 0.00 70.33 69.92 1kgj n THR 59 CO 0.00 0.00 0.00 0.42 -3.05 0.00 0.00 175.07 172.44 1kgj s THR 60 N -2.70 2.19 0.55 1.09 -4.23 -1.26 -4.52 115.64 106.77 1kgj s THR 60 Ca 0.23 -2.33 0.24 0.00 -1.18 0.00 0.00 61.69 58.66 1kgj s THR 60 Cb -0.01 -2.23 0.35 0.00 1.34 0.00 0.00 72.50 71.94 1kgj s THR 60 CO 0.17 -0.45 2.08 0.44 -0.54 0.00 0.00 174.62 176.31 1kgj h ASP 61 N 2.36 0.00 0.60 3.99 5.19 -1.89 0.21 116.42 126.87 1kgj h ASP 61 Ca -0.39 0.00 -0.28 0.00 -0.62 0.00 0.00 57.03 55.74 1kgj h ASP 61 Cb 1.25 0.00 0.01 0.00 0.18 0.00 0.00 39.33 40.76 1kgj h ASP 61 CO 0.61 0.00 -1.25 -0.08 -3.12 0.00 0.00 179.24 175.40 1kgj h GLU 62 N 0.00 0.29 0.00 3.56 4.81 -2.00 -3.31 114.58 117.93 1kgj h GLU 62 Ca 0.12 -0.50 -0.21 0.00 -0.13 0.00 0.00 59.36 58.65 1kgj h GLU 62 Cb 0.55 0.18 -0.03 0.00 0.63 0.00 0.00 28.75 30.09 1kgj h GLU 62 CO -0.00 1.23 -1.06 0.87 -0.73 0.00 0.00 179.01 179.32 1kgj h LYS 63 N 0.08 0.00 -4.76 1.92 1.57 -1.72 -3.38 116.57 110.28 1kgj h LYS 63 Ca -0.14 0.00 -0.72 0.00 -1.87 0.00 0.00 60.65 57.92 1kgj h LYS 63 Cb 1.98 0.00 -0.11 0.00 0.08 0.00 0.00 32.23 34.18 1kgj h LYS 63 CO 0.21 0.85 2.15 0.34 -0.57 0.00 0.00 179.45 182.43 1kgj n PHE 64 N -3.28 4.21 -2.14 -1.35 -0.00 0.64 -4.93 117.46 110.61 1kgj n PHE 64 Ca -0.02 -3.00 -0.15 0.00 -0.00 0.00 0.00 57.45 54.27 1kgj n PHE 64 Cb 0.93 -2.38 0.09 0.00 -0.00 0.00 0.00 39.48 38.12 1kgj n PHE 64 CO 0.00 0.00 0.00 2.41 -0.00 0.00 0.00 176.76 179.17 1kgj n THR 65 N 5.11 0.00 -1.66 -2.13 -1.04 -1.26 -4.86 114.28 108.44 1kgj n THR 65 Ca 0.45 -0.81 -0.32 0.00 -2.04 0.00 0.00 64.05 61.33 1kgj n THR 65 Cb 0.42 -1.31 0.05 0.00 -1.82 0.00 0.00 70.33 67.67 1kgj n THR 65 CO 0.00 0.00 0.00 -0.70 -0.64 0.00 0.00 175.07 173.73 1kgj s GLU 66 N -4.25 2.82 0.00 -2.82 2.12 -1.26 -4.75 118.70 110.55 1kgj s GLU 66 Ca 0.41 1.19 0.00 0.00 0.36 0.00 0.00 54.97 56.93 1kgj s GLU 66 Cb -0.02 -1.97 0.00 0.00 0.26 0.00 0.00 34.13 32.41 1kgj s GLU 66 CO 0.28 -1.21 0.00 0.41 -0.54 0.00 0.00 175.26 174.20 1kgj n GLY 67 N -1.15 0.21 3.64 -1.50 0.00 -1.10 -4.97 105.19 100.31 1kgj n GLY 67 Ca 0.09 -1.80 -0.37 0.00 0.00 0.00 0.00 46.02 43.94 1kgj n GLY 67 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1kgj s VAL 68 N -1.44 5.30 0.22 1.61 1.01 -1.26 -0.44 120.40 125.40 1kgj s VAL 68 Ca 0.00 0.33 0.08 0.00 0.00 0.00 0.00 61.98 62.38 1kgj s VAL 68 Cb 0.00 -3.57 -0.04 0.00 0.00 0.00 0.00 36.38 32.77 1kgj s VAL 68 CO 0.00 0.28 0.08 -0.31 0.00 0.00 0.00 175.10 175.16 1kgj s TYR 69 N 1.37 2.93 -0.14 5.22 1.51 0.39 -1.55 117.35 127.10 1kgj s TYR 69 Ca 0.11 -0.13 -0.02 0.00 -1.01 0.00 0.00 57.07 56.01 1kgj s TYR 69 Cb -0.15 -1.35 0.05 0.00 -0.11 0.00 0.00 41.96 40.40 1kgj s TYR 69 CO 0.07 0.55 0.02 0.50 -1.11 0.00 0.00 175.55 175.58 1kgj s ARG 70 N -3.47 0.58 -0.34 -0.62 3.52 -0.41 -1.92 118.95 116.29 1kgj s ARG 70 Ca 0.31 -0.15 -0.11 0.00 -0.13 0.00 0.00 55.73 55.65 1kgj s ARG 70 Cb -0.08 -1.56 0.00 0.00 -1.56 0.00 0.00 34.95 31.75 1kgj s ARG 70 CO 0.22 -0.49 0.19 0.08 -0.81 0.00 0.00 175.30 174.49 1kgj s VAL 71 N 1.94 4.71 -0.07 7.11 1.01 0.61 -0.45 120.40 135.25 1kgj s VAL 71 Ca 0.02 -0.54 -0.04 0.00 0.00 0.00 0.00 61.98 61.42 1kgj s VAL 71 Cb -0.15 -3.49 -0.04 0.00 0.00 0.00 0.00 36.38 32.71 1kgj s VAL 71 CO -0.07 -0.06 0.10 -0.70 0.00 0.00 0.00 175.10 174.38 1kgj s GLU 72 N 1.61 3.26 -0.21 2.72 2.12 0.61 -0.79 118.70 128.02 1kgj s GLU 72 Ca 0.04 -0.29 -0.02 0.00 0.36 0.00 0.00 54.97 55.06 1kgj s GLU 72 Cb -0.18 -3.02 0.06 0.00 0.26 0.00 0.00 34.13 31.25 1kgj s GLU 72 CO 0.07 0.72 0.01 -0.51 -0.54 0.00 0.00 175.26 175.01 1kgj s LEU 73 N -1.27 1.70 -1.09 2.70 1.43 0.88 -1.29 118.68 121.73 1kgj s LEU 73 Ca 0.18 -0.98 -0.22 0.00 -1.03 0.00 0.00 54.13 52.07 1kgj s LEU 73 Cb -0.12 -0.80 -0.10 0.00 0.03 0.00 0.00 46.19 45.20 1kgj s LEU 73 CO 0.08 -0.29 1.92 -0.67 0.23 0.00 0.00 176.35 177.62 1kgj n ASP 74 N 4.91 3.02 0.21 2.29 2.03 -0.36 -0.97 116.55 127.68 1kgj n ASP 74 Ca -0.10 -2.70 0.10 0.00 0.52 0.00 0.00 54.79 52.61 1kgj n ASP 74 Cb 0.46 -1.59 0.37 0.00 -0.72 0.00 0.00 41.12 39.64 1kgj n ASP 74 CO 0.00 0.00 0.00 0.71 -1.92 0.00 0.00 177.20 175.99 1kgj h THR 75 N 5.73 0.47 0.21 5.18 1.35 -1.87 -3.28 112.91 120.69 1kgj h THR 75 Ca 0.28 -1.22 -0.01 0.00 -0.55 0.00 0.00 66.41 64.90 1kgj h THR 75 Cb 0.87 1.88 0.00 0.00 -1.73 0.00 0.00 68.15 69.17 1kgj h THR 75 CO 1.41 0.21 -0.10 0.50 -0.25 0.00 0.00 175.52 177.29 1kgj h LYS 76 N 0.00 -0.27 -0.75 4.72 1.63 -1.77 -2.75 116.57 117.38 1kgj h LYS 76 Ca -0.00 0.02 0.02 0.00 -0.85 0.00 0.00 60.65 59.84 1kgj h LYS 76 Cb 0.86 0.06 -0.04 0.00 -0.60 0.00 0.00 32.23 32.51 1kgj h LYS 76 CO 0.03 -0.06 0.50 0.77 -3.45 0.00 0.00 179.45 177.23 1kgj h SER 77 N -0.43 0.83 0.00 4.20 0.02 -1.86 -1.70 113.55 114.60 1kgj h SER 77 Ca -0.03 -0.01 0.03 0.00 -0.84 0.00 0.00 61.79 60.94 1kgj h SER 77 Cb 0.33 -0.20 -0.04 0.00 0.14 0.00 0.00 62.40 62.63 1kgj h SER 77 CO 0.05 0.58 -0.23 0.22 -1.14 0.00 0.00 176.83 176.31 1kgj h TYR 78 N 0.97 -0.61 -0.37 3.45 5.03 -1.58 -2.08 116.97 121.77 1kgj h TYR 78 Ca 0.29 0.02 -0.10 0.00 2.58 0.00 0.00 58.73 61.52 1kgj h TYR 78 Cb -0.03 0.27 -0.01 0.00 1.55 0.00 0.00 36.73 38.52 1kgj h TYR 78 CO -0.00 -0.32 -0.16 -1.49 -1.32 0.00 0.00 178.16 174.87 1kgj h TRP 79 N -0.37 0.87 -0.00 -3.82 -0.00 -1.19 -3.24 115.95 108.20 1kgj h TRP 79 Ca 0.06 -0.21 0.03 0.00 -0.00 0.00 0.00 58.89 58.77 1kgj h TRP 79 Cb 0.44 -0.20 -0.05 0.00 -0.00 0.00 0.00 29.16 29.35 1kgj h TRP 79 CO -0.27 0.94 -0.27 0.87 -0.00 0.00 0.00 178.44 179.72 1kgj h LYS 80 N 0.55 -0.39 -1.03 0.49 1.79 -1.17 -1.24 116.57 115.56 1kgj h LYS 80 Ca 0.08 0.03 0.26 0.00 -2.18 0.00 0.00 60.65 58.84 1kgj h LYS 80 Cb 0.70 0.09 -0.11 0.00 -1.58 0.00 0.00 32.23 31.33 1kgj h LYS 80 CO 0.05 -0.26 0.64 0.00 -1.08 0.00 0.00 179.45 178.80 1kgj h ALA 81 N 0.40 2.05 0.00 3.86 0.00 -1.43 0.79 119.26 124.93 1kgj h ALA 81 Ca 0.06 0.09 -0.09 0.00 0.00 0.00 0.00 54.91 54.97 1kgj h ALA 81 Cb 0.49 0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.30 1kgj h ALA 81 CO -0.24 -0.49 -0.45 -0.07 0.00 0.00 0.00 179.25 178.00 1kgj h LEU 82 N 0.47 0.00 0.00 0.00 3.38 -1.28 -3.46 115.31 114.42 1kgj h LEU 82 Ca 0.62 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.59 1kgj h LEU 82 Cb 1.41 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.16 1kgj h LEU 82 CO -0.38 0.45 0.00 0.61 0.09 0.00 0.00 178.44 179.21 1kgj n GLY 83 N 0.04 0.97 3.91 0.83 0.00 0.27 -5.11 105.19 106.10 1kgj n GLY 83 Ca -0.01 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.69 1kgj n GLY 83 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1kgj s ILE 84 N -2.00 5.29 -0.33 -0.61 1.01 -0.82 -4.99 121.20 118.75 1kgj s ILE 84 Ca 0.00 -0.14 -0.10 0.00 0.00 0.00 0.00 60.65 60.41 1kgj s ILE 84 Cb 0.00 -3.61 0.00 0.00 0.01 0.00 0.00 42.46 38.86 1kgj s ILE 84 CO 0.00 0.14 0.18 -0.44 0.00 0.00 0.00 174.94 174.82 1kgj s SER 85 N -2.34 5.66 0.38 3.58 0.01 -1.26 -3.20 113.70 116.53 1kgj s SER 85 Ca 0.36 -0.66 -0.00 0.00 1.31 0.00 0.00 55.95 56.96 1kgj s SER 85 Cb -0.13 -2.02 -0.03 0.00 0.21 0.00 0.00 66.02 64.05 1kgj s SER 85 CO 0.25 -0.26 0.60 -2.16 0.41 0.00 0.00 173.24 172.08 1kgj s PRO 86 N 1.61 3.43 -0.07 12.44 0.04 -1.26 -4.92 135.00 146.26 1kgj s PRO 86 Ca 0.04 -0.29 -0.19 0.00 0.04 0.00 0.00 61.00 60.60 1kgj s PRO 86 Cb -0.18 -2.61 -0.30 0.00 0.04 0.00 0.00 34.50 31.46 1kgj s PRO 86 CO 0.07 0.04 0.74 0.35 0.04 0.00 0.00 177.00 178.23 1kgj h PHE 87 N 0.63 0.52 -3.87 0.56 3.57 -1.73 -3.47 116.94 113.15 1kgj h PHE 87 Ca -0.49 -0.38 -0.48 0.00 3.53 0.00 0.00 57.97 60.14 1kgj h PHE 87 Cb 1.22 -0.02 0.00 0.00 2.79 0.00 0.00 35.95 39.94 1kgj h PHE 87 CO 0.51 1.44 0.20 -1.01 -2.23 0.00 0.00 178.31 177.23 1kgj s HIS 88 N -2.46 3.44 0.03 0.41 3.76 -1.26 -4.99 115.29 114.22 1kgj s HIS 88 Ca -0.16 1.23 0.08 0.00 -0.15 0.00 0.00 55.06 56.06 1kgj s HIS 88 Cb 0.03 -2.58 -0.23 0.00 1.11 0.00 0.00 32.58 30.91 1kgj s HIS 88 CO 0.81 -0.15 0.93 0.93 -0.85 0.00 0.00 174.74 176.41 1kgj h GLU 89 N 1.37 0.03 -1.16 1.40 4.39 -1.97 -3.40 114.58 115.25 1kgj h GLU 89 Ca -0.47 -0.06 0.27 0.00 0.34 0.00 0.00 59.36 59.44 1kgj h GLU 89 Cb 1.18 0.02 -0.23 0.00 -0.10 0.00 0.00 28.75 29.62 1kgj h GLU 89 CO 0.63 0.79 0.92 1.52 -1.16 0.00 0.00 179.01 181.71 1kgj s TYR 90 N -2.65 -0.06 -0.26 4.33 -0.85 -1.26 -3.52 117.35 113.08 1kgj s TYR 90 Ca -0.03 0.07 -0.13 0.00 -0.52 0.00 0.00 57.07 56.46 1kgj s TYR 90 Cb 0.09 0.50 -0.04 0.00 0.38 0.00 0.00 41.96 42.88 1kgj s TYR 90 CO 0.83 -0.08 0.26 0.00 -1.52 0.00 0.00 175.55 175.04 1kgj s ALA 91 N -1.66 3.56 -0.05 9.51 0.00 -0.15 -4.91 121.76 128.07 1kgj s ALA 91 Ca 0.10 -0.92 0.06 0.00 0.00 0.00 0.00 51.96 51.20 1kgj s ALA 91 Cb -0.01 -2.54 -0.02 0.00 0.00 0.00 0.00 23.12 20.55 1kgj s ALA 91 CO -0.05 -0.50 -0.22 -2.00 0.00 0.00 0.00 175.76 172.99 1kgj s GLU 92 N 1.69 2.45 -0.13 0.00 2.12 -1.26 -0.09 118.70 123.48 1kgj s GLU 92 Ca 0.11 -0.86 -0.01 0.00 0.36 0.00 0.00 54.97 54.57 1kgj s GLU 92 Cb -0.15 -2.20 0.04 0.00 0.26 0.00 0.00 34.13 32.08 1kgj s GLU 92 CO 0.09 0.48 -0.04 0.08 -0.54 0.00 0.00 175.26 175.33 1kgj s VAL 93 N -0.39 0.86 -0.17 3.70 1.01 0.03 -4.98 120.40 120.45 1kgj s VAL 93 Ca 0.04 -0.36 -0.03 0.00 0.00 0.00 0.00 61.98 61.63 1kgj s VAL 93 Cb -0.12 -1.02 -0.02 0.00 0.00 0.00 0.00 36.38 35.22 1kgj s VAL 93 CO 0.02 0.19 -0.07 -0.69 0.00 0.00 0.00 175.10 174.55 1kgj s VAL 94 N 1.76 3.42 0.13 2.92 1.01 -1.26 -0.28 120.40 128.10 1kgj s VAL 94 Ca 0.03 -0.51 -0.14 0.00 0.00 0.00 0.00 61.98 61.36 1kgj s VAL 94 Cb -0.14 -2.51 0.02 0.00 0.00 0.00 0.00 36.38 33.76 1kgj s VAL 94 CO -0.07 0.47 0.36 0.72 0.00 0.00 0.00 175.10 176.58 1kgj s PHE 95 N 0.81 -0.06 0.07 5.22 -0.71 -0.81 -5.01 117.98 117.50 1kgj s PHE 95 Ca -0.02 -0.29 -0.10 0.00 -1.04 0.00 0.00 56.93 55.48 1kgj s PHE 95 Cb -0.15 0.18 -0.06 0.00 -1.21 0.00 0.00 43.02 41.78 1kgj s PHE 95 CO 0.01 -0.70 0.39 0.99 -1.34 0.00 0.00 175.22 174.57 1kgj s THR 96 N -3.84 5.11 0.11 -4.49 2.01 -1.26 -0.46 115.64 112.81 1kgj s THR 96 Ca 0.06 0.44 0.06 0.00 0.31 0.00 0.00 61.69 62.56 1kgj s THR 96 Cb 0.02 -3.64 -0.03 0.00 0.01 0.00 0.00 72.50 68.86 1kgj s THR 96 CO -0.09 0.30 -0.16 0.00 -0.69 0.00 0.00 174.62 173.98 1kgj s ALA 97 N -1.38 1.52 -1.32 7.40 0.00 0.42 -4.79 121.76 123.60 1kgj s ALA 97 Ca 0.32 -1.21 0.00 0.00 0.00 0.00 0.00 51.96 51.07 1kgj s ALA 97 Cb -0.14 -0.13 0.00 0.00 0.00 0.00 0.00 23.12 22.85 1kgj s ALA 97 CO 0.18 0.20 0.00 0.09 0.00 0.00 0.00 175.76 176.22 1kgj n ASN 98 N 0.87 -3.88 -0.03 0.00 3.02 -1.26 -2.73 115.26 111.25 1kgj n ASN 98 Ca -0.18 0.26 -0.17 0.00 -0.03 0.00 0.00 54.58 54.46 1kgj n ASN 98 Cb 0.55 -3.45 -0.07 0.00 -0.61 0.00 0.00 39.78 36.20 1kgj n ASN 98 CO 0.00 0.00 0.00 -2.24 -2.62 0.00 0.00 177.26 172.40 1kgj h ASP 99 N 0.00 0.89 -0.23 6.41 2.03 -1.93 -3.29 116.42 120.30 1kgj h ASP 99 Ca -0.30 -0.62 -0.03 0.00 -0.73 0.00 0.00 57.03 55.34 1kgj h ASP 99 Cb 1.05 -0.26 -0.01 0.00 -0.83 0.00 0.00 39.33 39.28 1kgj h ASP 99 CO 0.40 1.37 0.02 0.28 -1.03 0.00 0.00 179.24 180.28 1kgj h SER 100 N 0.47 0.38 0.00 4.15 0.02 -1.97 -3.48 113.55 113.11 1kgj h SER 100 Ca -0.04 -0.28 0.00 0.00 -0.84 0.00 0.00 61.79 60.63 1kgj h SER 100 Cb 1.34 -0.10 0.00 0.00 0.14 0.00 0.00 62.40 63.78 1kgj h SER 100 CO 0.15 0.56 0.00 0.61 -1.14 0.00 0.00 176.83 177.01 1kgj n GLY 101 N -0.40 0.54 2.56 -3.77 0.00 -1.24 -5.09 105.19 97.78 1kgj n GLY 101 Ca -0.04 0.44 -0.29 0.00 0.00 0.00 0.00 46.02 46.13 1kgj n GLY 101 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 173.32 171.74 1kgj s HIS 102 N 2.47 0.91 0.50 1.61 2.46 -1.26 -4.49 115.29 117.50 1kgj s HIS 102 Ca 0.00 -1.54 0.01 0.00 0.47 0.00 0.00 55.06 53.99 1kgj s HIS 102 Cb 0.00 -1.15 0.01 0.00 -0.13 0.00 0.00 32.58 31.30 1kgj s HIS 102 CO 0.00 -0.83 0.05 2.89 -2.47 0.00 0.00 174.74 174.38 1kgj n ARG 103 N 4.42 0.79 -4.07 2.88 1.85 -1.26 -4.68 116.66 116.59 1kgj n ARG 103 Ca 0.05 -3.58 -0.35 0.00 -1.00 0.00 0.00 57.85 52.97 1kgj n ARG 103 Cb 0.39 0.89 -0.07 0.00 -1.05 0.00 0.00 32.46 32.62 1kgj n ARG 103 CO 0.00 0.00 0.00 -1.01 -0.01 0.00 0.00 177.63 176.61 1kgj s HIS 104 N -2.77 3.40 0.27 2.89 3.76 -0.26 -4.93 115.29 117.65 1kgj s HIS 104 Ca 0.04 0.33 0.12 0.00 -0.15 0.00 0.00 55.06 55.40 1kgj s HIS 104 Cb -0.00 -1.83 -0.05 0.00 1.11 0.00 0.00 32.58 31.81 1kgj s HIS 104 CO 0.02 0.61 -0.18 0.71 -0.85 0.00 0.00 174.74 175.05 1kgj s TYR 105 N -1.08 2.34 -0.18 1.40 1.51 0.21 -0.76 117.35 120.79 1kgj s TYR 105 Ca 0.18 -0.32 -0.07 0.00 -1.01 0.00 0.00 57.07 55.86 1kgj s TYR 105 Cb -0.12 -1.04 0.08 0.00 -0.11 0.00 0.00 41.96 40.78 1kgj s TYR 105 CO 0.08 0.68 0.39 0.99 -1.11 0.00 0.00 175.55 176.58 1kgj s THR 106 N -2.37 -0.58 -0.17 -0.71 2.01 -1.06 -2.96 115.64 109.81 1kgj s THR 106 Ca 0.29 0.19 -0.05 0.00 0.31 0.00 0.00 61.69 62.42 1kgj s THR 106 Cb -0.06 -0.62 -0.03 0.00 0.01 0.00 0.00 72.50 71.80 1kgj s THR 106 CO 0.15 0.08 0.01 -0.63 -0.69 0.00 0.00 174.62 173.54 1kgj s ILE 107 N 2.52 4.30 -0.06 1.82 -1.09 -0.07 -1.56 121.20 127.06 1kgj s ILE 107 Ca -0.01 -0.21 0.03 0.00 -2.23 0.00 0.00 60.65 58.23 1kgj s ILE 107 Cb -0.12 -2.91 0.01 0.00 -1.58 0.00 0.00 42.46 37.85 1kgj s ILE 107 CO -0.12 0.48 -0.14 0.00 -1.23 0.00 0.00 174.94 173.92 1kgj s ALA 108 N 0.39 1.37 0.01 9.38 0.00 0.36 -0.02 121.76 133.24 1kgj s ALA 108 Ca -0.01 -0.53 0.06 0.00 0.00 0.00 0.00 51.96 51.48 1kgj s ALA 108 Cb -0.13 -0.54 -0.02 0.00 0.00 0.00 0.00 23.12 22.43 1kgj s ALA 108 CO 0.02 0.18 -0.18 0.00 0.00 0.00 0.00 175.76 175.78 1kgj s ALA 109 N 0.39 1.53 -0.16 0.00 0.00 0.19 0.46 121.76 124.17 1kgj s ALA 109 Ca -0.10 -0.86 0.00 0.00 0.00 0.00 0.00 51.96 51.00 1kgj s ALA 109 Cb -0.14 -0.35 0.00 0.00 0.00 0.00 0.00 23.12 22.64 1kgj s ALA 109 CO 0.03 0.36 -0.16 -1.17 0.00 0.00 0.00 175.76 174.82 1kgj s LEU 110 N -0.71 2.39 -0.12 0.00 2.96 0.31 -0.68 118.68 122.82 1kgj s LEU 110 Ca 0.06 -0.52 -0.09 0.00 -0.22 0.00 0.00 54.13 53.37 1kgj s LEU 110 Cb -0.08 -1.54 -0.04 0.00 0.50 0.00 0.00 46.19 45.03 1kgj s LEU 110 CO 0.00 0.06 0.18 -0.76 -1.32 0.00 0.00 176.35 174.51 1kgj s LEU 111 N 0.97 4.36 -0.14 -0.68 1.43 0.13 -2.74 118.68 122.01 1kgj s LEU 111 Ca -0.02 0.48 -0.15 0.00 -1.03 0.00 0.00 54.13 53.41 1kgj s LEU 111 Cb -0.15 -2.15 0.04 0.00 0.03 0.00 0.00 46.19 43.97 1kgj s LEU 111 CO -0.03 0.34 0.42 -0.44 0.23 0.00 0.00 176.35 176.87 1kgj s SER 112 N -0.70 -0.42 0.40 2.29 0.01 -0.90 -0.57 113.70 113.81 1kgj s SER 112 Ca 0.15 0.78 0.23 0.00 1.31 0.00 0.00 55.95 58.42 1kgj s SER 112 Cb -0.12 0.81 1.29 0.00 0.21 0.00 0.00 66.02 68.21 1kgj s SER 112 CO 0.04 -0.18 1.64 -0.65 0.41 0.00 0.00 173.24 174.50 1kgj h PRO 113 N 5.28 0.16 -0.05 12.44 0.11 -1.98 -2.51 132.00 145.46 1kgj h PRO 113 Ca -0.27 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.83 1kgj h PRO 113 Cb 1.18 -0.04 0.00 0.00 0.11 0.00 0.00 31.00 32.25 1kgj h PRO 113 CO 0.26 0.11 0.00 0.66 -0.21 0.00 0.00 178.00 178.81 1kgj n TYR 114 N -4.86 0.06 -3.45 0.65 4.02 -1.26 -1.83 117.16 110.49 1kgj n TYR 114 Ca 0.35 -0.34 -0.12 0.00 -0.01 0.00 0.00 57.90 57.77 1kgj n TYR 114 Cb 1.24 -0.03 -0.03 0.00 -0.02 0.00 0.00 39.34 40.50 1kgj n TYR 114 CO 0.00 0.00 0.00 -1.54 -1.01 0.00 0.00 176.86 174.31 1kgj s SER 115 N -0.74 -0.55 -0.14 7.72 1.04 -0.94 -4.94 113.70 115.14 1kgj s SER 115 Ca 0.04 0.02 -0.28 0.00 0.48 0.00 0.00 55.95 56.21 1kgj s SER 115 Cb 0.02 0.58 0.07 0.00 0.10 0.00 0.00 66.02 66.80 1kgj s SER 115 CO 0.03 -0.93 0.71 -0.72 0.98 0.00 0.00 173.24 173.30 1kgj s TYR 116 N -3.57 -0.70 0.09 5.02 -0.85 -1.26 -2.11 117.35 113.96 1kgj s TYR 116 Ca 0.00 1.44 0.08 0.00 -0.52 0.00 0.00 57.07 58.07 1kgj s TYR 116 Cb -0.01 0.35 -0.04 0.00 0.38 0.00 0.00 41.96 42.65 1kgj s TYR 116 CO -0.11 -0.51 -0.16 -1.12 -1.52 0.00 0.00 175.55 172.13 1kgj s SER 117 N -0.54 3.96 -0.00 -0.18 0.01 -1.11 -4.94 113.70 110.91 1kgj s SER 117 Ca -0.06 -0.48 0.04 0.00 1.31 0.00 0.00 55.95 56.76 1kgj s SER 117 Cb -0.02 -0.63 -0.01 0.00 0.21 0.00 0.00 66.02 65.57 1kgj s SER 117 CO 0.06 0.21 -0.12 -0.89 0.41 0.00 0.00 173.24 172.90 1kgj s THR 118 N -1.08 0.96 0.00 1.44 2.01 -1.26 -0.53 115.64 117.18 1kgj s THR 118 Ca 0.17 -0.59 -0.01 0.00 0.31 0.00 0.00 61.69 61.58 1kgj s THR 118 Cb -0.11 -0.82 -0.00 0.00 0.01 0.00 0.00 72.50 71.58 1kgj s THR 118 CO 0.09 0.22 0.01 -0.89 -0.69 0.00 0.00 174.62 173.36 1kgj s THR 119 N -0.38 0.03 -0.06 -0.82 2.01 0.17 -4.95 115.64 111.65 1kgj s THR 119 Ca 0.04 -0.28 0.02 0.00 0.31 0.00 0.00 61.69 61.78 1kgj s THR 119 Cb -0.05 -0.12 -0.03 0.00 0.01 0.00 0.00 72.50 72.31 1kgj s THR 119 CO -0.00 -0.16 -0.11 0.00 -0.69 0.00 0.00 174.62 173.67 1kgj s ALA 120 N -0.46 2.82 -0.41 7.40 0.00 -1.26 -0.49 121.76 129.37 1kgj s ALA 120 Ca -0.05 -0.93 0.02 0.00 0.00 0.00 0.00 51.96 51.00 1kgj s ALA 120 Cb -0.03 -1.11 0.12 0.00 0.00 0.00 0.00 23.12 22.10 1kgj s ALA 120 CO -0.00 0.55 0.18 0.08 0.00 0.00 0.00 175.76 176.57 1kgj s VAL 121 N -0.74 1.60 -0.12 0.00 1.01 -0.60 -5.01 120.40 116.54 1kgj s VAL 121 Ca 0.11 -2.37 -0.17 0.00 0.00 0.00 0.00 61.98 59.55 1kgj s VAL 121 Cb -0.11 -2.14 -0.04 0.00 0.00 0.00 0.00 36.38 34.08 1kgj s VAL 121 CO 0.01 -0.79 0.44 0.68 0.00 0.00 0.00 175.10 175.44 1kgj s VAL 122 N 0.63 5.20 -0.03 2.92 -7.23 -1.26 -2.57 120.40 118.05 1kgj s VAL 122 Ca 0.15 0.87 0.03 0.00 -1.81 0.00 0.00 61.98 61.21 1kgj s VAL 122 Cb -0.22 -3.77 0.00 0.00 0.56 0.00 0.00 36.38 32.94 1kgj s VAL 122 CO -0.07 0.36 -0.12 -0.94 -0.31 0.00 0.00 175.10 174.02 1kgj s SER 123 N 0.48 1.57 -0.18 4.85 1.04 0.06 -5.02 113.70 116.50 1kgj s SER 123 Ca 0.24 -0.25 -0.29 0.00 0.48 0.00 0.00 55.95 56.13 1kgj s SER 123 Cb -0.15 -0.42 -0.00 0.00 0.10 0.00 0.00 66.02 65.55 1kgj s SER 123 CO 0.09 0.10 1.15 0.21 0.98 0.00 0.00 173.24 175.77 1kgj s ASN 124 N 0.13 7.04 0.30 7.02 3.84 -1.26 -1.10 114.94 130.90 1kgj s ASN 124 Ca -0.03 1.55 0.26 0.00 0.21 0.00 0.00 52.86 54.85 1kgj s ASN 124 Cb -0.10 -2.54 0.80 0.00 -0.55 0.00 0.00 41.25 38.86 1kgj s ASN 124 CO 0.01 -0.69 1.75 1.55 -2.79 0.00 0.00 177.10 176.93 1kgj h PRO 125 N 7.77 0.00 0.00 0.43 0.13 -1.93 -3.25 132.00 135.14 1kgj h PRO 125 Ca -0.24 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.89 1kgj h PRO 125 Cb 1.09 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.22 1kgj h PRO 125 CO 0.96 0.00 -0.62 1.04 -0.23 0.00 0.00 178.00 179.15 1kgj n GLN 126 N -2.51 3.10 -0.93 0.86 6.02 -1.26 -4.99 117.38 117.66 1kgj n GLN 126 Ca 0.04 -0.01 0.00 0.00 -0.01 0.00 0.00 57.00 57.02 1kgj n GLN 126 Cb 0.40 -1.04 0.00 0.00 1.02 0.00 0.00 30.24 30.62 1kgj n GLN 126 CO 0.00 0.00 0.00 0.09 -1.01 0.00 0.00 177.06 176.14