#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kk0 s GLY 2 N 0.00 1.01 -0.43 -5.12 0.00 -1.26 -5.12 107.32 96.39 2kk0 s GLY 2 Ca 0.00 -1.23 -0.27 0.00 0.00 0.00 0.00 44.72 43.22 2kk0 s GLY 2 CO 0.00 -0.87 1.03 0.30 0.00 0.00 0.00 173.10 173.57 2kk0 s HIS 3 N -3.65 2.93 -0.68 1.90 3.76 -1.26 -4.97 115.29 113.32 2kk0 s HIS 3 Ca 0.28 0.69 -0.26 0.00 -0.15 0.00 0.00 55.06 55.62 2kk0 s HIS 3 Cb 0.00 -4.08 -0.03 0.00 1.11 0.00 0.00 32.58 29.59 2kk0 s HIS 3 CO 0.14 -1.08 1.93 -3.38 -0.85 0.00 0.00 174.74 171.49 2kk0 s HIS 4 N 3.99 1.65 -0.00 1.40 0.00 -1.26 -4.97 115.29 116.10 2kk0 s HIS 4 Ca 0.43 0.82 0.03 0.00 -3.00 0.00 0.00 55.06 53.34 2kk0 s HIS 4 Cb -0.09 -4.04 -0.03 0.00 -4.00 0.00 0.00 32.58 24.42 2kk0 s HIS 4 CO 0.26 -2.16 -0.09 -1.01 -1.00 0.00 0.00 174.74 170.74 2kk0 s HIS 5 N 9.64 2.84 -1.03 0.38 4.02 -1.26 -5.02 115.29 124.85 2kk0 s HIS 5 Ca 0.70 -0.07 0.00 0.00 1.02 0.00 0.00 55.06 56.71 2kk0 s HIS 5 Cb -0.11 -1.60 0.00 0.00 -1.02 0.00 0.00 32.58 29.84 2kk0 s HIS 5 CO 0.15 0.34 0.46 0.72 1.02 0.00 0.00 174.74 177.43 2kk0 n HIS 6 N 1.69 0.00 -4.27 1.40 -0.00 -1.26 -4.28 115.22 108.50 2kk0 n HIS 6 Ca -0.16 0.00 -0.17 0.00 -0.00 0.00 0.00 57.72 57.39 2kk0 n HIS 6 Cb 0.52 -0.09 -0.14 0.00 -0.00 0.00 0.00 29.99 30.29 2kk0 n HIS 6 CO 0.00 0.00 0.00 -1.01 -0.00 0.00 0.00 176.34 175.33 2kk0 s HIS 7 N -1.03 0.76 -1.74 4.41 0.09 -1.26 -4.74 115.29 111.78 2kk0 s HIS 7 Ca 0.00 -0.21 0.00 0.00 -0.00 0.00 0.00 55.06 54.85 2kk0 s HIS 7 Cb 0.00 -0.48 0.00 0.00 -0.00 0.00 0.00 32.58 32.10 2kk0 s HIS 7 CO 0.00 -0.02 0.00 0.72 -0.00 0.00 0.00 174.74 175.44 2kk0 n HIS 8 N 2.55 0.00 -3.20 1.40 -0.00 -1.26 -4.98 115.22 109.73 2kk0 n HIS 8 Ca -0.15 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.57 2kk0 n HIS 8 Cb 0.57 -3.03 0.00 0.00 -0.00 0.00 0.00 29.99 27.52 2kk0 n HIS 8 CO 0.00 0.00 0.00 0.45 -0.00 0.00 0.00 176.34 176.79 2kk0 n SER 9 N -1.06 0.66 -4.41 0.41 2.88 -1.26 -5.00 113.62 105.84 2kk0 n SER 9 Ca -0.16 -0.87 -0.38 0.00 -1.33 0.00 0.00 58.87 56.13 2kk0 n SER 9 Cb 0.60 0.00 -0.02 0.00 -0.75 0.00 0.00 64.21 64.04 2kk0 n SER 9 CO 0.00 0.00 0.00 1.41 -1.23 0.00 0.00 175.04 175.22 2kk0 n HIS 10 N -0.58 3.69 -3.46 0.66 -0.00 -1.26 -4.95 115.22 109.32 2kk0 n HIS 10 Ca 0.00 -2.32 -0.38 0.00 -0.00 0.00 0.00 57.72 55.02 2kk0 n HIS 10 Cb 0.00 -2.55 -0.06 0.00 -0.00 0.00 0.00 29.99 27.38 2kk0 n HIS 10 CO 0.00 0.00 0.00 -1.64 -0.00 0.00 0.00 176.34 174.70 2kk0 s MET 11 N 4.92 3.98 -0.97 -0.41 1.00 -1.26 -5.04 119.30 121.53 2kk0 s MET 11 Ca 0.58 0.46 -0.23 0.00 0.00 0.00 0.00 55.69 56.51 2kk0 s MET 11 Cb 0.04 -3.24 0.06 0.00 0.00 0.00 0.00 34.83 31.70 2kk0 s MET 11 CO 0.08 0.65 1.37 -1.25 0.00 0.00 0.00 175.02 175.88 2kk0 s PRO 12 N -0.99 3.53 -0.09 2.03 0.05 -1.26 -4.99 135.00 133.28 2kk0 s PRO 12 Ca 0.25 -1.10 -0.30 0.00 0.05 0.00 0.00 61.00 59.90 2kk0 s PRO 12 Cb -0.17 -5.13 -0.04 0.00 0.05 0.00 0.00 34.50 29.21 2kk0 s PRO 12 CO 0.14 -2.13 1.45 0.16 0.05 0.00 0.00 177.00 176.67 2kk0 s ASP 13 N 4.61 6.81 -1.18 6.66 -4.77 -1.26 -4.90 116.67 122.65 2kk0 s ASP 13 Ca 0.42 1.99 -0.22 0.00 -3.30 0.00 0.00 52.55 51.43 2kk0 s ASP 13 Cb -0.02 -2.54 -0.08 0.00 -1.09 0.00 0.00 42.92 39.19 2kk0 s ASP 13 CO -0.07 -0.82 1.92 -1.00 0.70 0.00 0.00 175.17 175.90 2kk0 s HIS 14 N 3.54 2.00 0.00 2.11 3.76 -1.26 -4.61 115.29 120.82 2kk0 s HIS 14 Ca 0.64 0.35 0.00 0.00 -0.15 0.00 0.00 55.06 55.90 2kk0 s HIS 14 Cb -0.28 -4.05 0.00 0.00 1.11 0.00 0.00 32.58 29.36 2kk0 s HIS 14 CO 0.23 -1.27 0.00 0.41 -0.85 0.00 0.00 174.74 173.26 2kk0 n GLY 15 N 5.85 -0.36 0.25 -2.22 0.00 -1.26 -4.83 105.19 102.62 2kk0 n GLY 15 Ca 0.45 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 46.32 2kk0 n GLY 15 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 2kk0 h ASP 16 N 0.00 0.99 -2.13 1.61 3.32 -1.96 -3.38 116.42 114.88 2kk0 h ASP 16 Ca 0.00 -0.52 -0.71 0.00 0.02 0.00 0.00 57.03 55.82 2kk0 h ASP 16 Cb 0.00 -0.28 -0.17 0.00 0.22 0.00 0.00 39.33 39.10 2kk0 h ASP 16 CO 0.00 1.32 1.20 -1.66 -1.72 0.00 0.00 179.24 178.38 2kk0 s TRP 17 N -4.18 3.24 0.00 4.55 -2.14 -1.26 -4.71 118.94 114.43 2kk0 s TRP 17 Ca -0.11 -1.72 0.00 0.00 2.66 0.00 0.00 56.10 56.93 2kk0 s TRP 17 Cb 0.10 -4.35 0.00 0.00 -3.10 0.00 0.00 33.47 26.12 2kk0 s TRP 17 CO 0.89 -1.49 0.00 0.25 -2.66 0.00 0.00 176.95 173.94 2kk0 n THR 18 N 5.22 0.00 0.00 0.66 -2.24 -1.26 -4.67 114.28 111.99 2kk0 n THR 18 Ca 0.32 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 62.10 2kk0 n THR 18 Cb 0.46 -0.04 0.00 0.00 -2.10 0.00 0.00 70.33 68.65 2kk0 n THR 18 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2kk0 n TYR 19 N -0.11 0.00 -3.70 4.78 9.36 -1.26 -5.16 117.16 121.07 2kk0 n TYR 19 Ca 0.00 0.00 -0.14 0.00 3.32 0.00 0.00 57.90 61.08 2kk0 n TYR 19 Cb 0.00 0.00 -0.08 0.00 -0.63 0.00 0.00 39.34 38.63 2kk0 n TYR 19 CO 0.00 0.00 0.00 -2.00 0.22 0.00 0.00 176.86 175.08 2kk0 s GLU 20 N 0.00 0.78 0.48 2.98 2.56 -1.26 -5.15 118.70 119.08 2kk0 s GLU 20 Ca 0.00 -0.10 -0.21 0.00 0.00 0.00 0.00 54.97 54.66 2kk0 s GLU 20 Cb 0.00 0.35 -0.08 0.00 2.00 0.00 0.00 34.13 36.40 2kk0 s GLU 20 CO 0.00 -0.23 1.06 -1.83 -0.56 0.00 0.00 175.26 173.71 2kk0 s GLU 21 N -1.37 3.79 -1.30 4.30 -1.05 -1.26 -3.49 118.70 118.33 2kk0 s GLU 21 Ca -0.12 1.46 -0.22 0.00 -0.15 0.00 0.00 54.97 55.93 2kk0 s GLU 21 Cb -0.04 -2.18 0.02 0.00 -0.44 0.00 0.00 34.13 31.49 2kk0 s GLU 21 CO 0.05 -0.45 0.52 0.00 0.95 0.00 0.00 175.26 176.33 2kk0 n GLN 22 N -0.82 -0.81 -0.88 -4.83 10.64 -1.26 -4.93 117.38 114.48 2kk0 n GLN 22 Ca 0.09 0.16 -0.30 0.00 -1.83 0.00 0.00 57.00 55.12 2kk0 n GLN 22 Cb 0.51 -3.17 0.17 0.00 -0.86 0.00 0.00 30.24 26.90 2kk0 n GLN 22 CO 0.00 0.00 0.00 -0.59 -1.83 0.00 0.00 177.06 174.64 2kk0 s PHE 23 N -3.76 1.88 0.00 2.61 -0.12 -1.23 -4.90 117.98 112.46 2kk0 s PHE 23 Ca 0.34 1.43 0.30 0.00 -0.05 0.00 0.00 56.93 58.94 2kk0 s PHE 23 Cb -0.17 -3.19 1.48 0.00 -0.63 0.00 0.00 43.02 40.51 2kk0 s PHE 23 CO 0.96 -2.85 1.90 0.87 -0.05 0.00 0.00 175.22 176.05 2kk0 h LYS 24 N -1.89 0.00 -0.98 1.99 6.56 -1.92 -3.11 116.57 117.22 2kk0 h LYS 24 Ca -0.50 0.00 0.19 0.00 -1.06 0.00 0.00 60.65 59.28 2kk0 h LYS 24 Cb 1.29 0.00 -0.09 0.00 -0.57 0.00 0.00 32.23 32.85 2kk0 h LYS 24 CO 0.49 0.00 0.61 0.37 -2.06 0.00 0.00 179.45 178.87 2kk0 h GLN 25 N 0.00 0.66 0.00 3.15 5.75 -1.96 0.30 115.11 123.01 2kk0 h GLN 25 Ca 0.00 -0.04 -0.08 0.00 -0.15 0.00 0.00 58.65 58.38 2kk0 h GLN 25 Cb 0.17 -0.15 -0.01 0.00 1.07 0.00 0.00 27.48 28.56 2kk0 h GLN 25 CO 0.00 0.44 -0.36 -0.07 -2.65 0.00 0.00 178.83 176.19 2kk0 h LEU 26 N 0.68 0.00 0.20 -2.39 3.38 -1.91 -2.89 115.31 112.37 2kk0 h LEU 26 Ca 0.55 0.00 -0.33 0.00 0.09 0.00 0.00 57.88 58.19 2kk0 h LEU 26 Cb 0.97 0.00 0.02 0.00 0.09 0.00 0.00 40.66 41.73 2kk0 h LEU 26 CO -0.32 0.36 -1.58 1.88 0.09 0.00 0.00 178.44 178.87 2kk0 h TYR 27 N 0.00 0.75 0.00 1.13 -1.99 -0.80 -3.35 116.97 112.72 2kk0 h TYR 27 Ca -0.00 -0.55 0.00 0.00 2.00 0.00 0.00 58.73 60.18 2kk0 h TYR 27 Cb 0.65 -0.03 0.00 0.00 2.00 0.00 0.00 36.73 39.35 2kk0 h TYR 27 CO 0.00 1.61 0.00 0.39 -0.00 0.00 0.00 178.16 180.16 2kk0 n GLU 28 N -3.70 0.97 -0.20 4.88 1.02 0.65 -3.11 120.64 121.14 2kk0 n GLU 28 Ca -0.22 0.00 -0.02 0.00 -0.02 0.00 0.00 57.16 56.90 2kk0 n GLU 28 Cb 1.05 -1.41 0.05 0.00 -0.02 0.00 0.00 31.44 31.10 2kk0 n GLU 28 CO 0.00 0.00 0.00 -0.07 1.18 0.00 0.00 177.13 178.24 2kk0 h LEU 29 N 0.00 -0.69 0.00 -4.62 3.38 -1.65 -3.22 115.31 108.51 2kk0 h LEU 29 Ca 0.00 0.19 0.00 0.00 0.09 0.00 0.00 57.88 58.16 2kk0 h LEU 29 Cb 0.00 0.41 0.00 0.00 0.09 0.00 0.00 40.66 41.16 2kk0 h LEU 29 CO 0.00 -0.23 -0.69 0.47 0.09 0.00 0.00 178.44 178.08 2kk0 n ASP 30 N -5.42 3.00 -2.34 -0.43 8.00 -1.26 -5.02 116.55 113.09 2kk0 n ASP 30 Ca 0.06 -0.19 -0.13 0.00 0.71 0.00 0.00 54.79 55.24 2kk0 n ASP 30 Cb 0.33 1.04 0.05 0.00 -0.02 0.00 0.00 41.12 42.51 2kk0 n ASP 30 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2kk0 n GLY 31 N 1.91 0.05 3.84 0.44 0.00 -1.18 -5.03 105.19 105.23 2kk0 n GLY 31 Ca -0.00 -0.13 -0.37 0.00 0.00 0.00 0.00 46.02 45.52 2kk0 n GLY 31 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2kk0 s ASP 32 N -3.34 6.26 0.12 1.61 2.15 -1.26 -5.03 116.67 117.19 2kk0 s ASP 32 Ca 0.26 0.41 -0.20 0.00 0.43 0.00 0.00 52.55 53.46 2kk0 s ASP 32 Cb -0.12 -2.02 -0.07 0.00 -0.30 0.00 0.00 42.92 40.42 2kk0 s ASP 32 CO 0.43 0.38 1.77 1.55 -0.17 0.00 0.00 175.17 179.13 2kk0 h PRO 33 N 5.18 0.27 0.00 4.34 0.13 -1.96 -2.65 132.00 137.31 2kk0 h PRO 33 Ca -0.53 -0.02 -0.03 0.00 -0.87 0.00 0.00 66.00 64.56 2kk0 h PRO 33 Cb 1.22 -0.06 -0.00 0.00 0.13 0.00 0.00 31.00 32.28 2kk0 h PRO 33 CO 0.60 0.18 -0.13 0.87 -0.23 0.00 0.00 178.00 179.29 2kk0 h LYS 34 N 0.27 0.00 0.77 0.86 1.79 -2.00 -3.11 116.57 115.14 2kk0 h LYS 34 Ca 0.07 0.00 -0.04 0.00 -2.18 0.00 0.00 60.65 58.51 2kk0 h LYS 34 Cb -0.02 0.00 0.01 0.00 -1.58 0.00 0.00 32.23 30.63 2kk0 h LYS 34 CO -0.02 0.13 -0.37 -0.09 -1.08 0.00 0.00 179.45 178.03 2kk0 h ARG 35 N 0.00 -0.99 -0.03 3.15 2.43 -1.86 -0.81 114.38 116.28 2kk0 h ARG 35 Ca -0.00 0.07 -0.05 0.00 -0.81 0.00 0.00 59.98 59.18 2kk0 h ARG 35 Cb 0.26 0.23 -0.01 0.00 -0.42 0.00 0.00 29.97 30.02 2kk0 h ARG 35 CO 0.02 -0.64 -0.24 1.57 -1.51 0.00 0.00 179.97 179.16 2kk0 h LYS 36 N -1.13 0.04 0.39 0.20 -0.00 -1.56 -0.48 116.57 114.05 2kk0 h LYS 36 Ca -0.11 -0.01 -0.02 0.00 -0.00 0.00 0.00 60.65 60.51 2kk0 h LYS 36 Cb 0.80 -0.01 0.00 0.00 -0.00 0.00 0.00 32.23 33.03 2kk0 h LYS 36 CO 0.17 0.29 -0.19 0.93 -0.00 0.00 0.00 179.45 180.65 2kk0 h GLU 37 N 0.04 -0.50 -0.62 0.07 5.08 -1.47 0.35 114.58 117.53 2kk0 h GLU 37 Ca 0.01 0.03 0.09 0.00 -1.00 0.00 0.00 59.36 58.49 2kk0 h GLU 37 Cb 0.45 0.11 -0.07 0.00 0.50 0.00 0.00 28.75 29.75 2kk0 h GLU 37 CO 0.03 -0.25 0.25 0.35 -1.00 0.00 0.00 179.01 178.39 2kk0 h PHE 38 N -0.69 0.44 -0.17 4.33 3.04 -0.85 -1.20 116.94 121.83 2kk0 h PHE 38 Ca -0.05 0.03 -0.00 0.00 3.98 0.00 0.00 57.97 61.92 2kk0 h PHE 38 Cb 0.49 -0.10 -0.01 0.00 2.56 0.00 0.00 35.95 38.89 2kk0 h PHE 38 CO -0.01 0.13 0.09 -0.07 -2.02 0.00 0.00 178.31 176.43 2kk0 h LEU 39 N 0.44 0.22 -0.59 0.59 3.38 -1.02 0.90 115.31 119.23 2kk0 h LEU 39 Ca 0.31 -0.09 0.05 0.00 0.09 0.00 0.00 57.88 58.24 2kk0 h LEU 39 Cb 0.36 -0.06 -0.05 0.00 0.09 0.00 0.00 40.66 41.00 2kk0 h LEU 39 CO -0.29 0.25 0.32 -0.78 0.09 0.00 0.00 178.44 178.03 2kk0 h ASP 40 N 0.17 0.46 -0.54 -0.43 3.58 -0.53 0.12 116.42 119.25 2kk0 h ASP 40 Ca 0.06 0.03 0.00 0.00 0.42 0.00 0.00 57.03 57.54 2kk0 h ASP 40 Cb 0.08 -0.06 -0.03 0.00 1.72 0.00 0.00 39.33 41.04 2kk0 h ASP 40 CO -0.01 0.31 0.35 0.44 -2.88 0.00 0.00 179.24 177.45 2kk0 h ASP 41 N 0.60 0.63 0.85 2.28 3.32 -1.03 -1.19 116.42 121.87 2kk0 h ASP 41 Ca 0.26 -0.03 -0.04 0.00 0.02 0.00 0.00 57.03 57.25 2kk0 h ASP 41 Cb 0.16 -0.16 0.00 0.00 0.22 0.00 0.00 39.33 39.56 2kk0 h ASP 41 CO -0.17 0.47 -0.46 0.25 -1.72 0.00 0.00 179.24 177.61 2kk0 h LEU 42 N 0.73 -1.12 -0.06 1.55 5.85 0.19 0.31 115.31 122.76 2kk0 h LEU 42 Ca 0.20 0.05 0.01 0.00 0.84 0.00 0.00 57.88 58.97 2kk0 h LEU 42 Cb -0.06 0.31 -0.01 0.00 0.37 0.00 0.00 40.66 41.27 2kk0 h LEU 42 CO -0.04 -0.74 0.02 -0.26 -0.34 0.00 0.00 178.44 177.07 2kk0 h PHE 43 N -1.21 0.03 -0.30 1.25 0.04 -0.84 -2.16 116.94 113.76 2kk0 h PHE 43 Ca -0.11 0.00 -0.00 0.00 2.80 0.00 0.00 57.97 60.66 2kk0 h PHE 43 Cb 0.94 -0.00 -0.01 0.00 2.20 0.00 0.00 35.95 39.08 2kk0 h PHE 43 CO -0.05 0.01 0.19 0.77 -0.60 0.00 0.00 178.31 178.63 2kk0 h SER 44 N 0.04 0.35 0.78 2.17 0.02 -1.23 -1.04 113.55 114.65 2kk0 h SER 44 Ca 0.02 -0.04 -0.03 0.00 -0.84 0.00 0.00 61.79 60.90 2kk0 h SER 44 Cb 0.02 -0.09 -0.00 0.00 0.14 0.00 0.00 62.40 62.47 2kk0 h SER 44 CO -0.03 0.29 -0.45 0.15 -1.14 0.00 0.00 176.83 175.64 2kk0 h PHE 45 N 0.39 -1.19 -0.25 3.45 3.57 -0.79 -0.90 116.94 121.21 2kk0 h PHE 45 Ca 0.11 -0.02 -0.04 0.00 3.53 0.00 0.00 57.97 61.56 2kk0 h PHE 45 Cb -0.01 0.42 -0.01 0.00 2.79 0.00 0.00 35.95 39.14 2kk0 h PHE 45 CO -0.05 -0.69 0.00 0.00 -2.23 0.00 0.00 178.31 175.34 2kk0 h MET 46 N -1.15 0.37 -0.25 1.11 -0.00 -1.41 -2.06 114.93 111.54 2kk0 h MET 46 Ca -0.10 -0.06 -0.00 0.00 -0.00 0.00 0.00 59.70 59.53 2kk0 h MET 46 Cb 0.91 -0.06 -0.01 0.00 -0.00 0.00 0.00 31.60 32.44 2kk0 h MET 46 CO 0.13 0.40 0.16 0.37 -0.00 0.00 0.00 176.91 177.96 2kk0 h GLN 47 N 0.36 0.34 0.00 -0.10 4.15 -1.02 -0.21 115.11 118.63 2kk0 h GLN 47 Ca 0.08 -0.03 -0.04 0.00 0.77 0.00 0.00 58.65 59.44 2kk0 h GLN 47 Cb 0.25 -0.07 -0.01 0.00 0.21 0.00 0.00 27.48 27.86 2kk0 h GLN 47 CO 0.01 0.25 -0.18 0.87 -1.93 0.00 0.00 178.83 177.85 2kk0 h LYS 48 N 0.32 0.00 -0.00 1.69 1.57 -0.47 -1.01 116.57 118.67 2kk0 h LYS 48 Ca 0.09 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.87 2kk0 h LYS 48 Cb -0.00 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.31 2kk0 h LYS 48 CO -0.02 0.18 -0.08 2.89 -0.57 0.00 0.00 179.45 181.85 2kk0 n ARG 49 N -4.17 0.50 0.00 3.15 1.85 -0.97 -4.91 116.66 112.12 2kk0 n ARG 49 Ca -0.02 -0.12 0.00 0.00 -1.00 0.00 0.00 57.85 56.71 2kk0 n ARG 49 Cb 0.25 -1.50 0.00 0.00 -1.05 0.00 0.00 32.46 30.16 2kk0 n ARG 49 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 2kk0 n GLY 50 N 1.31 1.98 3.16 2.89 0.00 -0.38 -5.10 105.19 109.05 2kk0 n GLY 50 Ca 0.13 0.00 -0.00 0.00 0.00 0.00 0.00 46.02 46.15 2kk0 n GLY 50 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 2kk0 s THR 51 N -2.00 -0.94 0.50 2.61 -1.32 -0.11 -5.01 115.64 109.38 2kk0 s THR 51 Ca 0.00 -0.09 -0.10 0.00 -1.21 0.00 0.00 61.69 60.29 2kk0 s THR 51 Cb 0.00 -0.26 -0.05 0.00 -1.51 0.00 0.00 72.50 70.68 2kk0 s THR 51 CO 0.00 -0.05 0.88 -2.16 -2.21 0.00 0.00 174.62 171.07 2kk0 s PRO 52 N 2.01 3.68 -1.25 7.08 0.04 -1.26 -3.08 135.00 142.22 2kk0 s PRO 52 Ca 0.15 0.53 -0.19 0.00 0.04 0.00 0.00 61.00 61.52 2kk0 s PRO 52 Cb -0.06 -2.26 0.05 0.00 0.04 0.00 0.00 34.50 32.27 2kk0 s PRO 52 CO -0.11 -0.27 1.72 0.08 0.04 0.00 0.00 177.00 178.46 2kk0 s VAL 53 N -2.75 4.04 0.12 -0.36 1.01 -1.26 -4.76 120.40 116.45 2kk0 s VAL 53 Ca 0.52 -1.66 -0.13 0.00 0.00 0.00 0.00 61.98 60.71 2kk0 s VAL 53 Cb -0.10 -5.12 -0.04 0.00 0.00 0.00 0.00 36.38 31.12 2kk0 s VAL 53 CO 0.42 -1.92 1.50 0.78 0.00 0.00 0.00 175.10 175.87 2kk0 h ASN 54 N 8.10 0.82 -3.71 3.32 2.35 -2.01 -3.39 115.58 121.06 2kk0 h ASN 54 Ca 0.39 -0.40 -0.59 0.00 -0.55 0.00 0.00 56.30 55.15 2kk0 h ASN 54 Cb 0.90 -0.23 -0.32 0.00 0.05 0.00 0.00 38.32 38.72 2kk0 h ASN 54 CO 1.43 1.04 -0.84 0.00 -1.65 0.00 0.00 177.43 177.41 2kk0 s ARG 55 N -4.63 2.06 -0.09 0.81 3.03 -1.26 -4.76 118.95 114.11 2kk0 s ARG 55 Ca -0.12 -0.64 -0.22 0.00 2.03 0.00 0.00 55.73 56.77 2kk0 s ARG 55 Cb 0.10 -1.71 -0.04 0.00 -1.03 0.00 0.00 34.95 32.27 2kk0 s ARG 55 CO 0.83 0.20 0.66 0.42 -1.13 0.00 0.00 175.30 176.28 2kk0 s ILE 56 N 0.21 5.07 0.24 4.99 1.01 -1.26 -5.03 121.20 126.43 2kk0 s ILE 56 Ca -0.09 1.34 -0.31 0.00 0.00 0.00 0.00 60.65 61.59 2kk0 s ILE 56 Cb -0.14 -4.00 -0.12 0.00 0.01 0.00 0.00 42.46 38.21 2kk0 s ILE 56 CO 0.04 0.25 1.62 -0.81 0.00 0.00 0.00 174.94 176.04 2kk0 n PRO 57 N 3.89 2.60 -4.27 2.79 -0.04 -1.26 -4.91 135.00 133.80 2kk0 n PRO 57 Ca -0.02 0.93 -0.34 0.00 -0.04 0.00 0.00 63.50 64.03 2kk0 n PRO 57 Cb 0.51 -2.72 -0.12 0.00 -0.04 0.00 0.00 33.50 31.13 2kk0 n PRO 57 CO 0.00 0.00 0.00 0.42 -0.04 0.00 0.00 175.50 175.88 2kk0 s ILE 58 N 0.51 3.98 0.01 0.52 -1.09 -1.26 -1.21 121.20 122.66 2kk0 s ILE 58 Ca 0.70 -0.32 0.02 0.00 -2.23 0.00 0.00 60.65 58.82 2kk0 s ILE 58 Cb -0.54 -2.77 -0.01 0.00 -1.58 0.00 0.00 42.46 37.57 2kk0 s ILE 58 CO 0.42 0.47 -0.06 -0.32 -1.23 0.00 0.00 174.94 174.22 2kk0 s MET 59 N 0.56 0.46 -1.50 2.79 -2.45 0.69 -4.81 119.30 115.03 2kk0 s MET 59 Ca -0.02 -0.36 -0.01 0.00 -1.25 0.00 0.00 55.69 54.05 2kk0 s MET 59 Cb -0.14 -0.37 0.00 0.00 1.25 0.00 0.00 34.83 35.57 2kk0 s MET 59 CO 0.02 0.09 0.08 0.00 1.05 0.00 0.00 175.02 176.26 2kk0 n ALA 60 N 2.49 -0.72 -1.18 4.11 0.00 -1.26 -1.01 120.51 122.94 2kk0 n ALA 60 Ca -0.16 0.15 -0.06 0.00 0.00 0.00 0.00 53.44 53.37 2kk0 n ALA 60 Cb 0.57 -2.15 -0.03 0.00 0.00 0.00 0.00 19.45 17.85 2kk0 n ALA 60 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 2kk0 n LYS 61 N -3.07 -1.02 -4.39 0.00 4.76 -1.26 -4.99 118.16 108.19 2kk0 n LYS 61 Ca -0.19 0.61 -0.20 0.00 -2.87 0.00 0.00 58.31 55.66 2kk0 n LYS 61 Cb 0.65 -4.56 -0.10 0.00 -1.84 0.00 0.00 35.03 29.18 2kk0 n LYS 61 CO 0.00 0.00 0.00 1.14 -1.37 0.00 0.00 177.40 177.17 2kk0 s GLN 62 N -2.10 1.62 0.39 1.97 -2.07 -0.18 -4.55 119.66 114.75 2kk0 s GLN 62 Ca 0.00 -1.92 -0.26 0.00 -1.82 0.00 0.00 55.36 51.35 2kk0 s GLN 62 Cb 0.00 -0.41 -0.09 0.00 -1.09 0.00 0.00 33.01 31.42 2kk0 s GLN 62 CO 0.00 -0.36 1.29 0.54 -1.32 0.00 0.00 175.29 175.44 2kk0 s VAL 63 N -3.50 2.70 -0.42 3.63 0.11 -1.26 -0.22 120.40 121.43 2kk0 s VAL 63 Ca 0.34 0.64 -0.24 0.00 -2.93 0.00 0.00 61.98 59.79 2kk0 s VAL 63 Cb 0.06 -3.38 0.02 0.00 -1.53 0.00 0.00 36.38 31.55 2kk0 s VAL 63 CO 0.15 0.10 0.84 -0.22 -3.33 0.00 0.00 175.10 172.64 2kk0 s LEU 64 N -2.31 4.12 -0.80 2.54 2.96 -0.35 -4.67 118.68 120.17 2kk0 s LEU 64 Ca 0.55 0.15 -0.24 0.00 -0.22 0.00 0.00 54.13 54.38 2kk0 s LEU 64 Cb -0.38 -3.08 -0.16 0.00 0.50 0.00 0.00 46.19 43.07 2kk0 s LEU 64 CO 0.48 -0.90 2.39 0.47 -1.32 0.00 0.00 176.35 177.47 2kk0 n ASP 65 N 6.77 1.38 -0.10 3.68 9.92 -1.26 -4.81 116.55 132.12 2kk0 n ASP 65 Ca 0.04 -1.28 -0.06 0.00 -0.53 0.00 0.00 54.79 52.97 2kk0 n ASP 65 Cb 0.48 -1.50 0.01 0.00 -0.64 0.00 0.00 41.12 39.48 2kk0 n ASP 65 CO 0.00 0.00 0.00 -0.07 0.13 0.00 0.00 177.20 177.26 2kk0 h LEU 66 N 20.73 -0.22 -0.01 0.64 3.38 -1.96 0.15 115.31 138.03 2kk0 h LEU 66 Ca -0.01 0.09 0.01 0.00 0.09 0.00 0.00 57.88 58.06 2kk0 h LEU 66 Cb 1.04 0.17 -0.02 0.00 0.09 0.00 0.00 40.66 41.95 2kk0 h LEU 66 CO 1.10 -0.07 -0.07 0.15 0.09 0.00 0.00 178.44 179.65 2kk0 h PHE 67 N 0.06 -0.17 -0.57 1.13 3.04 -1.94 -1.62 116.94 116.87 2kk0 h PHE 67 Ca 0.17 0.01 -0.11 0.00 3.98 0.00 0.00 57.97 62.02 2kk0 h PHE 67 Cb 0.25 0.08 -0.02 0.00 2.56 0.00 0.00 35.95 38.82 2kk0 h PHE 67 CO -0.28 -0.11 -0.07 0.52 -2.02 0.00 0.00 178.31 176.36 2kk0 h MET 68 N -0.11 1.06 -0.29 1.11 0.00 -1.89 -2.02 114.93 112.79 2kk0 h MET 68 Ca 0.03 -0.37 0.05 0.00 0.00 0.00 0.00 59.70 59.41 2kk0 h MET 68 Cb 0.15 -0.08 -0.05 0.00 0.00 0.00 0.00 31.60 31.63 2kk0 h MET 68 CO -0.08 1.07 -0.02 1.25 0.00 0.00 0.00 176.91 179.13 2kk0 h LEU 69 N 0.95 -0.16 -0.31 1.22 5.85 -0.55 -1.00 115.31 121.30 2kk0 h LEU 69 Ca 0.15 0.07 0.04 0.00 0.84 0.00 0.00 57.88 58.99 2kk0 h LEU 69 Cb 0.64 0.14 -0.04 0.00 0.37 0.00 0.00 40.66 41.76 2kk0 h LEU 69 CO 0.04 -0.05 0.06 0.22 -0.34 0.00 0.00 178.44 178.38 2kk0 h TYR 70 N 0.06 0.10 0.24 1.25 3.20 -1.06 -1.53 116.97 119.23 2kk0 h TYR 70 Ca 0.14 0.02 0.01 0.00 3.14 0.00 0.00 58.73 62.04 2kk0 h TYR 70 Cb 0.20 0.00 -0.03 0.00 1.54 0.00 0.00 36.73 38.44 2kk0 h TYR 70 CO -0.24 0.02 -0.34 0.28 -1.64 0.00 0.00 178.16 176.24 2kk0 h VAL 71 N 0.17 0.29 -0.69 1.81 2.07 -0.86 -1.17 116.25 117.87 2kk0 h VAL 71 Ca 0.14 0.00 -0.03 0.00 0.82 0.00 0.00 66.70 67.64 2kk0 h VAL 71 Cb 0.16 0.29 -0.03 0.00 -1.52 0.00 0.00 31.29 30.19 2kk0 h VAL 71 CO -0.19 0.00 0.32 -0.07 0.02 0.00 0.00 177.57 177.65 2kk0 h LEU 72 N -0.64 0.90 -0.01 2.57 -0.00 -1.10 -2.15 115.31 114.88 2kk0 h LEU 72 Ca 0.00 -0.14 -0.00 0.00 -0.00 0.00 0.00 57.88 57.74 2kk0 h LEU 72 Cb 0.62 -0.23 -0.00 0.00 -0.00 0.00 0.00 40.66 41.05 2kk0 h LEU 72 CO -0.12 0.79 -0.01 0.58 -0.00 0.00 0.00 178.44 179.68 2kk0 h VAL 73 N 0.96 1.36 -0.75 1.22 2.07 -1.20 -3.24 116.25 116.67 2kk0 h VAL 73 Ca 0.24 -1.08 -0.05 0.00 0.82 0.00 0.00 66.70 66.62 2kk0 h VAL 73 Cb 0.13 2.07 -0.03 0.00 -1.52 0.00 0.00 31.29 31.94 2kk0 h VAL 73 CO -0.03 0.28 0.26 0.71 0.02 0.00 0.00 177.57 178.81 2kk0 h THR 74 N -0.43 1.26 0.00 2.57 1.35 -1.21 -2.62 112.91 113.83 2kk0 h THR 74 Ca 0.00 -0.88 -0.01 0.00 -0.55 0.00 0.00 66.41 64.97 2kk0 h THR 74 Cb 0.46 0.41 -0.00 0.00 -1.73 0.00 0.00 68.15 67.29 2kk0 h THR 74 CO 0.00 0.35 -0.05 1.05 -0.25 0.00 0.00 175.52 176.62 2kk0 h GLU 75 N 1.11 0.00 0.00 4.72 4.11 -1.47 0.21 114.58 123.26 2kk0 h GLU 75 Ca 0.25 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.68 2kk0 h GLU 75 Cb 0.28 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.53 2kk0 h GLU 75 CO -0.01 0.05 0.00 0.87 0.07 0.00 0.00 179.01 179.99 2kk0 h LYS 76 N 0.00 0.00 0.00 1.06 1.79 -1.49 -3.47 116.57 114.46 2kk0 h LYS 76 Ca -0.00 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.47 2kk0 h LYS 76 Cb 0.18 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.83 2kk0 h LYS 76 CO 0.01 0.00 0.00 0.41 -1.08 0.00 0.00 179.45 178.79 2kk0 n GLY 77 N 0.72 1.29 0.00 3.86 0.00 0.06 -4.85 105.19 106.27 2kk0 n GLY 77 Ca 0.03 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.05 2kk0 n GLY 77 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2kk0 n GLY 78 N 0.00 2.59 0.27 -0.02 0.00 -1.14 -4.66 105.19 102.23 2kk0 n GLY 78 Ca 0.00 -1.94 -0.08 0.00 0.00 0.00 0.00 46.02 44.00 2kk0 n GLY 78 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 2kk0 h LEU 79 N 0.00 -0.74 -0.80 0.99 5.85 -1.95 -1.33 115.31 117.33 2kk0 h LEU 79 Ca 0.00 0.14 0.03 0.00 0.84 0.00 0.00 57.88 58.88 2kk0 h LEU 79 Cb 0.00 0.35 -0.05 0.00 0.37 0.00 0.00 40.66 41.33 2kk0 h LEU 79 CO 0.00 -0.27 0.51 0.58 -0.34 0.00 0.00 178.44 178.93 2kk0 h VAL 80 N -0.23 1.13 0.04 1.05 2.07 -1.94 -1.43 116.25 116.94 2kk0 h VAL 80 Ca 0.14 -0.35 0.00 0.00 0.82 0.00 0.00 66.70 67.31 2kk0 h VAL 80 Cb 0.44 0.04 -0.00 0.00 -1.52 0.00 0.00 31.29 30.25 2kk0 h VAL 80 CO -0.38 0.18 -0.03 -0.08 0.02 0.00 0.00 177.57 177.28 2kk0 h GLU 81 N 1.01 -0.07 -0.77 1.57 4.57 -1.72 -0.76 114.58 118.40 2kk0 h GLU 81 Ca 0.32 0.00 0.01 0.00 -1.18 0.00 0.00 59.36 58.51 2kk0 h GLU 81 Cb -0.01 0.02 -0.04 0.00 -0.16 0.00 0.00 28.75 28.56 2kk0 h GLU 81 CO -0.11 -0.05 0.50 0.28 -1.18 0.00 0.00 179.01 178.46 2kk0 h VAL 82 N -0.07 1.20 -0.45 0.32 2.07 -0.91 0.13 116.25 118.54 2kk0 h VAL 82 Ca 0.00 -0.38 -0.06 0.00 0.82 0.00 0.00 66.70 67.08 2kk0 h VAL 82 Cb 0.07 0.07 -0.02 0.00 -1.52 0.00 0.00 31.29 29.90 2kk0 h VAL 82 CO -0.01 0.20 0.06 0.40 0.02 0.00 0.00 177.57 178.24 2kk0 h ILE 83 N 1.05 1.25 -0.40 4.57 2.04 -1.00 0.55 117.51 125.55 2kk0 h ILE 83 Ca 0.28 -0.92 -0.12 0.00 1.00 0.00 0.00 64.86 65.10 2kk0 h ILE 83 Cb -0.11 0.97 -0.01 0.00 -0.74 0.00 0.00 36.82 36.93 2kk0 h ILE 83 CO -0.06 0.32 -0.24 0.78 0.00 0.00 0.00 178.15 178.95 2kk0 h ASN 84 N 0.61 0.85 1.58 1.72 2.35 -0.46 -2.93 115.58 119.30 2kk0 h ASN 84 Ca 0.14 -0.32 0.00 0.00 -0.55 0.00 0.00 56.30 55.57 2kk0 h ASN 84 Cb 0.40 -0.23 0.00 0.00 0.05 0.00 0.00 38.32 38.54 2kk0 h ASN 84 CO 0.01 1.05 0.00 0.11 -1.65 0.00 0.00 177.43 176.95 2kk0 h LYS 85 N 0.72 0.00 -0.52 0.81 1.79 -0.69 -3.47 116.57 115.20 2kk0 h LYS 85 Ca 0.09 0.00 -0.20 0.00 -2.18 0.00 0.00 60.65 58.36 2kk0 h LYS 85 Cb 0.78 0.00 -0.08 0.00 -1.58 0.00 0.00 32.23 31.35 2kk0 h LYS 85 CO 0.06 0.00 -0.18 1.63 -1.08 0.00 0.00 179.45 179.88 2kk0 n LYS 86 N -2.45 -1.72 -0.48 3.15 4.76 0.18 -4.83 118.16 116.77 2kk0 n LYS 86 Ca 0.05 0.82 -0.05 0.00 -2.87 0.00 0.00 58.31 56.26 2kk0 n LYS 86 Cb 0.45 -5.19 0.12 0.00 -1.84 0.00 0.00 35.03 28.57 2kk0 n LYS 86 CO 0.00 0.00 0.00 1.47 -1.37 0.00 0.00 177.40 177.50 2kk0 n LEU 87 N -1.14 3.99 0.23 -0.35 -0.00 -1.21 -4.50 117.00 114.01 2kk0 n LEU 87 Ca -0.10 -2.06 0.17 0.00 -0.00 0.00 0.00 56.01 54.02 2kk0 n LEU 87 Cb 0.56 -0.62 0.73 0.00 -0.00 0.00 0.00 43.42 44.09 2kk0 n LEU 87 CO 0.15 0.60 1.14 -0.50 -0.00 0.00 0.00 177.39 178.78 2kk0 h TRP 88 N 1.01 0.00 0.00 1.47 4.06 -1.88 0.42 115.95 121.04 2kk0 h TRP 88 Ca 0.16 0.00 -0.00 0.00 2.06 0.00 0.00 58.89 61.11 2kk0 h TRP 88 Cb 1.54 0.00 -0.00 0.00 -1.00 0.00 0.00 29.16 29.70 2kk0 h TRP 88 CO 0.61 0.00 -0.00 0.00 -3.56 0.00 0.00 178.44 175.49 2kk0 h ARG 89 N 0.00 0.00 -0.44 0.49 3.08 -1.98 0.15 114.38 115.68 2kk0 h ARG 89 Ca 0.09 0.00 -0.09 0.00 0.07 0.00 0.00 59.98 60.05 2kk0 h ARG 89 Cb 0.98 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 31.01 2kk0 h ARG 89 CO -0.00 0.00 -0.08 0.93 -1.07 0.00 0.00 179.97 179.76 2kk0 h GLU 90 N 0.00 0.77 0.06 0.04 4.39 -1.29 -2.75 114.58 115.80 2kk0 h GLU 90 Ca -0.00 -0.24 -0.00 0.00 0.34 0.00 0.00 59.36 59.46 2kk0 h GLU 90 Cb 0.01 -0.07 0.00 0.00 -0.10 0.00 0.00 28.75 28.59 2kk0 h GLU 90 CO 0.00 0.83 -0.03 0.82 -1.16 0.00 0.00 179.01 179.48 2kk0 h ILE 91 N 0.71 1.20 0.09 3.13 1.08 -1.11 -1.88 117.51 120.72 2kk0 h ILE 91 Ca 0.13 -0.91 0.02 0.00 -0.39 0.00 0.00 64.86 63.71 2kk0 h ILE 91 Cb 0.54 1.80 -0.03 0.00 -3.07 0.00 0.00 36.82 36.06 2kk0 h ILE 91 CO 0.03 0.23 -0.21 0.71 -0.69 0.00 0.00 178.15 178.22 2kk0 h THR 92 N -0.48 0.52 -0.44 -0.27 1.35 -1.45 -2.27 112.91 109.87 2kk0 h THR 92 Ca -0.01 0.00 0.01 0.00 -0.55 0.00 0.00 66.41 65.87 2kk0 h THR 92 Cb 0.43 0.52 -0.02 0.00 -1.73 0.00 0.00 68.15 67.35 2kk0 h THR 92 CO 0.01 0.00 0.29 0.50 -0.25 0.00 0.00 175.52 176.07 2kk0 h LYS 93 N -0.38 0.54 0.00 4.72 1.63 -1.49 0.19 116.57 121.78 2kk0 h LYS 93 Ca 0.03 -0.03 -0.02 0.00 -0.85 0.00 0.00 60.65 59.78 2kk0 h LYS 93 Cb 0.42 -0.12 -0.00 0.00 -0.60 0.00 0.00 32.23 31.92 2kk0 h LYS 93 CO -0.13 0.36 -0.10 0.78 -3.45 0.00 0.00 179.45 176.91 2kk0 h GLY 94 N 0.56 0.00 -2.58 5.01 0.00 -0.79 -1.63 103.07 103.62 2kk0 h GLY 94 Ca 0.17 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.50 2kk0 h GLY 94 CO -0.04 0.00 0.00 1.04 0.00 0.00 0.00 176.54 177.54 2kk0 n LEU 95 N -3.46 3.80 -0.66 3.11 4.77 0.18 -4.92 117.00 119.82 2kk0 n LEU 95 Ca -0.01 -1.90 -0.09 0.00 -0.03 0.00 0.00 56.01 53.98 2kk0 n LEU 95 Cb 0.25 -0.48 -0.04 0.00 -2.33 0.00 0.00 43.42 40.83 2kk0 n LEU 95 CO 0.29 0.88 -0.08 -3.20 -1.33 0.00 0.00 177.39 173.95 2kk0 n ASN 96 N 1.42 -4.50 -4.82 -1.43 4.05 -0.61 -5.00 115.26 104.36 2kk0 n ASN 96 Ca 0.23 0.21 -0.37 0.00 0.45 0.00 0.00 54.58 55.11 2kk0 n ASN 96 Cb 0.62 -2.76 -0.06 0.00 1.23 0.00 0.00 39.78 38.81 2kk0 n ASN 96 CO 0.00 0.00 0.00 -0.76 -3.05 0.00 0.00 177.26 173.45 2kk0 s LEU 97 N -1.96 4.40 0.33 1.20 1.43 0.42 -4.95 118.68 119.55 2kk0 s LEU 97 Ca 0.00 1.26 -0.28 0.00 -1.03 0.00 0.00 54.13 54.08 2kk0 s LEU 97 Cb 0.00 -3.28 -0.10 0.00 0.03 0.00 0.00 46.19 42.84 2kk0 s LEU 97 CO 0.00 0.13 1.26 -2.16 0.23 0.00 0.00 176.35 175.81 2kk0 s PRO 98 N -1.72 4.36 0.15 1.29 0.04 -1.26 -3.35 135.00 134.51 2kk0 s PRO 98 Ca 0.37 2.11 0.24 0.00 0.04 0.00 0.00 61.00 63.77 2kk0 s PRO 98 Cb -0.17 -3.05 0.92 0.00 0.04 0.00 0.00 34.50 32.24 2kk0 s PRO 98 CO 0.20 -0.14 1.74 -2.37 0.04 0.00 0.00 177.00 176.47 2kk0 n THR 99 N 0.78 0.60 1.65 1.26 5.66 -1.26 -3.23 114.28 119.74 2kk0 n THR 99 Ca 0.00 0.01 0.07 0.00 -3.05 0.00 0.00 64.05 61.08 2kk0 n THR 99 Cb 0.43 -0.80 0.34 0.00 -1.55 0.00 0.00 70.33 68.75 2kk0 n THR 99 CO 0.00 0.00 0.00 -0.24 -3.05 0.00 0.00 175.07 171.78 2kk0 n SER 100 N -1.98 0.68 -4.67 1.09 2.88 -1.26 -4.88 113.62 105.48 2kk0 n SER 100 Ca 0.05 -1.69 -0.42 0.00 -1.33 0.00 0.00 58.87 55.47 2kk0 n SER 100 Cb 0.31 -0.06 -0.03 0.00 -0.75 0.00 0.00 64.21 63.68 2kk0 n SER 100 CO 0.00 0.00 0.00 -0.63 -1.23 0.00 0.00 175.04 173.18 2kk0 s ILE 101 N -1.88 2.91 -0.21 2.46 1.01 -1.20 -4.87 121.20 119.41 2kk0 s ILE 101 Ca 0.23 0.16 -0.32 0.00 0.00 0.00 0.00 60.65 60.72 2kk0 s ILE 101 Cb 0.11 -3.10 -0.09 0.00 0.01 0.00 0.00 42.46 39.39 2kk0 s ILE 101 CO 0.18 -0.01 2.12 0.41 0.00 0.00 0.00 174.94 177.64 2kk0 n THR 102 N 5.16 0.38 -2.43 2.92 -1.04 -1.26 -2.12 114.28 115.89 2kk0 n THR 102 Ca 0.18 -0.30 -0.20 0.00 -2.04 0.00 0.00 64.05 61.69 2kk0 n THR 102 Cb 0.40 -2.11 -0.01 0.00 -1.82 0.00 0.00 70.33 66.80 2kk0 n THR 102 CO 0.00 0.00 0.00 -1.20 -0.64 0.00 0.00 175.07 173.23 2kk0 n SER 103 N 9.69 -5.80 -0.28 8.00 7.64 -1.26 -4.89 113.62 126.72 2kk0 n SER 103 Ca 0.31 -0.04 0.06 0.00 1.01 0.00 0.00 58.87 60.22 2kk0 n SER 103 Cb 0.34 -4.80 0.21 0.00 -1.01 0.00 0.00 64.21 58.95 2kk0 n SER 103 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2kk0 h ALA 104 N 0.96 1.22 -0.65 -0.43 0.00 -1.80 -0.52 119.26 118.04 2kk0 h ALA 104 Ca -0.48 0.09 0.06 0.00 0.00 0.00 0.00 54.91 54.57 2kk0 h ALA 104 Cb 1.36 -0.00 -0.05 0.00 0.00 0.00 0.00 17.79 19.09 2kk0 h ALA 104 CO 0.57 -0.11 0.36 0.00 0.00 0.00 0.00 179.25 180.08 2kk0 h ALA 105 N 1.55 0.87 -0.01 0.00 0.00 -1.90 0.25 119.26 120.02 2kk0 h ALA 105 Ca 0.45 0.01 -0.20 0.00 0.00 0.00 0.00 54.91 55.17 2kk0 h ALA 105 Cb 0.63 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.28 2kk0 h ALA 105 CO -0.36 0.05 -0.85 0.35 0.00 0.00 0.00 179.25 178.44 2kk0 h PHE 106 N 0.68 0.38 0.14 0.00 3.57 -1.75 -3.22 116.94 116.74 2kk0 h PHE 106 Ca 0.29 -0.20 -0.01 0.00 3.53 0.00 0.00 57.97 61.58 2kk0 h PHE 106 Cb 0.17 -0.05 0.00 0.00 2.79 0.00 0.00 35.95 38.86 2kk0 h PHE 106 CO -0.08 0.99 -0.07 1.15 -2.23 0.00 0.00 178.31 178.08 2kk0 h THR 107 N 0.16 0.99 -0.80 4.41 2.02 -0.55 -3.22 112.91 115.92 2kk0 h THR 107 Ca -0.05 -1.06 0.11 0.00 0.77 0.00 0.00 66.41 66.18 2kk0 h THR 107 Cb 1.46 1.59 -0.06 0.00 -1.74 0.00 0.00 68.15 69.40 2kk0 h THR 107 CO 0.13 0.23 0.52 -0.07 0.37 0.00 0.00 175.52 176.71 2kk0 h LEU 108 N -0.74 0.62 -0.96 2.58 3.38 -1.10 -1.02 115.31 118.07 2kk0 h LEU 108 Ca -0.02 0.02 0.13 0.00 0.09 0.00 0.00 57.88 58.11 2kk0 h LEU 108 Cb 0.53 -0.11 -0.09 0.00 0.09 0.00 0.00 40.66 41.08 2kk0 h LEU 108 CO 0.03 0.36 0.58 -0.09 0.09 0.00 0.00 178.44 179.41 2kk0 h ARG 109 N 0.69 0.85 0.11 1.13 2.43 -1.56 -0.25 114.38 117.77 2kk0 h ARG 109 Ca 0.38 -0.05 -0.01 0.00 -0.81 0.00 0.00 59.98 59.49 2kk0 h ARG 109 Cb 0.53 -0.19 0.00 0.00 -0.42 0.00 0.00 29.97 29.89 2kk0 h ARG 109 CO -0.15 0.56 -0.05 1.15 -1.51 0.00 0.00 179.97 179.97 2kk0 h THR 110 N 0.87 1.06 0.07 0.20 2.02 -1.23 -2.74 112.91 113.16 2kk0 h THR 110 Ca 0.50 -1.21 0.01 0.00 0.77 0.00 0.00 66.41 66.47 2kk0 h THR 110 Cb 0.57 1.77 -0.01 0.00 -1.74 0.00 0.00 68.15 68.74 2kk0 h THR 110 CO -0.30 0.27 -0.10 1.56 0.37 0.00 0.00 175.52 177.32 2kk0 h GLN 111 N -0.77 -0.20 -0.77 6.66 7.50 -1.30 -1.38 115.11 124.85 2kk0 h GLN 111 Ca -0.02 0.01 0.09 0.00 0.50 0.00 0.00 58.65 59.24 2kk0 h GLN 111 Cb 0.56 0.05 -0.07 0.00 0.05 0.00 0.00 27.48 28.06 2kk0 h GLN 111 CO 0.03 -0.13 0.42 -0.92 -1.50 0.00 0.00 178.83 176.73 2kk0 h TYR 112 N -0.21 0.77 -0.84 2.96 3.20 -1.18 -2.28 116.97 119.39 2kk0 h TYR 112 Ca 0.02 0.03 -0.03 0.00 3.14 0.00 0.00 58.73 61.89 2kk0 h TYR 112 Cb 0.22 -0.23 -0.04 0.00 1.54 0.00 0.00 36.73 38.22 2kk0 h TYR 112 CO -0.13 0.31 0.42 1.98 -1.64 0.00 0.00 178.16 179.11 2kk0 h MET 113 N 0.72 1.20 -0.11 1.82 4.05 -1.13 0.29 114.93 121.77 2kk0 h MET 113 Ca 0.37 -0.16 -0.01 0.00 -0.28 0.00 0.00 59.70 59.61 2kk0 h MET 113 Cb 0.33 -0.22 -0.00 0.00 -0.80 0.00 0.00 31.60 30.91 2kk0 h MET 113 CO -0.24 0.91 0.02 0.87 0.23 0.00 0.00 176.91 178.69 2kk0 h LYS 114 N 1.19 0.18 0.00 0.39 1.57 -0.70 -3.35 116.57 115.85 2kk0 h LYS 114 Ca 0.29 -0.05 -0.35 0.00 -1.87 0.00 0.00 60.65 58.68 2kk0 h LYS 114 Cb 0.09 -0.02 -0.05 0.00 0.08 0.00 0.00 32.23 32.32 2kk0 h LYS 114 CO -0.04 0.38 -2.16 0.66 -0.57 0.00 0.00 179.45 177.73 2kk0 n TYR 115 N -4.84 0.00 0.04 -1.35 4.01 -1.02 -4.77 117.16 109.24 2kk0 n TYR 115 Ca -0.06 0.00 0.06 0.00 -0.16 0.00 0.00 57.90 57.75 2kk0 n TYR 115 Cb 0.17 -0.75 -0.07 0.00 -0.31 0.00 0.00 39.34 38.38 2kk0 n TYR 115 CO 0.00 0.00 0.00 1.28 -0.46 0.00 0.00 176.86 177.68 2kk0 n LEU 116 N -3.88 0.60 -0.11 7.72 4.77 -0.10 -4.42 117.00 121.58 2kk0 n LEU 116 Ca -0.41 0.25 -0.05 0.00 -0.03 0.00 0.00 56.01 55.77 2kk0 n LEU 116 Cb 0.80 0.03 0.03 0.00 -2.33 0.00 0.00 43.42 41.94 2kk0 n LEU 116 CO 0.03 0.00 0.93 0.22 -1.33 0.00 0.00 177.39 177.24 2kk0 h TYR 117 N 0.00 0.20 -0.32 -1.77 3.20 -1.18 -1.46 116.97 115.64 2kk0 h TYR 117 Ca -0.09 0.02 0.09 0.00 3.14 0.00 0.00 58.73 61.89 2kk0 h TYR 117 Cb 1.27 -0.03 -0.01 0.00 1.54 0.00 0.00 36.73 39.49 2kk0 h TYR 117 CO 0.00 0.07 0.29 -1.00 -1.64 0.00 0.00 178.16 175.88 2kk0 h PRO 118 N 0.26 0.00 -0.07 1.82 0.13 -1.81 -2.50 132.00 129.83 2kk0 h PRO 118 Ca 0.18 0.00 -0.20 0.00 -0.87 0.00 0.00 66.00 65.11 2kk0 h PRO 118 Cb 0.18 0.00 0.01 0.00 0.13 0.00 0.00 31.00 31.32 2kk0 h PRO 118 CO -0.20 0.00 -0.74 -0.92 -0.23 0.00 0.00 178.00 175.91 2kk0 h TYR 119 N 0.00 0.88 -0.59 1.56 5.03 -1.53 -1.50 116.97 120.82 2kk0 h TYR 119 Ca 0.15 -0.43 -0.10 0.00 2.58 0.00 0.00 58.73 60.94 2kk0 h TYR 119 Cb 0.74 -0.12 -0.02 0.00 1.55 0.00 0.00 36.73 38.88 2kk0 h TYR 119 CO 0.00 1.24 -0.02 1.05 -1.32 0.00 0.00 178.16 179.11 2kk0 h GLU 120 N 0.26 1.04 -0.56 1.82 4.11 -1.39 -1.73 114.58 118.12 2kk0 h GLU 120 Ca -0.07 -0.33 -0.06 0.00 0.07 0.00 0.00 59.36 58.97 2kk0 h GLU 120 Cb 1.39 -0.09 -0.02 0.00 0.50 0.00 0.00 28.75 30.53 2kk0 h GLU 120 CO 0.15 1.02 0.13 0.00 0.07 0.00 0.00 179.01 180.39 2kk0 h GLU 122 N 0.81 0.01 0.13 0.00 4.57 -1.14 -1.53 114.58 117.43 2kk0 h GLU 122 Ca 0.18 -0.00 -0.30 0.00 -1.18 0.00 0.00 59.36 58.06 2kk0 h GLU 122 Cb 0.35 -0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.94 2kk0 h GLU 122 CO 0.00 0.46 -1.41 0.87 -1.18 0.00 0.00 179.01 177.75 2kk0 h LYS 123 N -0.45 0.28 0.00 1.92 1.79 -1.37 -3.41 116.57 115.32 2kk0 h LYS 123 Ca 0.00 -0.48 -0.06 0.00 -2.18 0.00 0.00 60.65 57.94 2kk0 h LYS 123 Cb 0.46 0.18 -0.01 0.00 -1.58 0.00 0.00 32.23 31.28 2kk0 h LYS 123 CO 0.00 1.18 -1.21 0.54 -1.08 0.00 0.00 179.45 178.88 2kk0 n ARG 124 N -3.50 0.09 -2.98 3.15 5.12 -0.05 -5.04 116.66 113.45 2kk0 n ARG 124 Ca -0.13 0.02 -0.12 0.00 -1.93 0.00 0.00 57.85 55.69 2kk0 n ARG 124 Cb 1.04 -1.07 0.04 0.00 -1.16 0.00 0.00 32.46 31.31 2kk0 n ARG 124 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 2kk0 n GLY 125 N 3.32 0.19 0.36 -0.13 0.00 1.00 -4.97 105.19 104.96 2kk0 n GLY 125 Ca -0.07 -0.23 -0.14 0.00 0.00 0.00 0.00 46.02 45.58 2kk0 n GLY 125 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 2kk0 h LEU 126 N -1.24 -0.77-10.09 0.99 3.38 -1.83 -3.46 115.31 102.28 2kk0 h LEU 126 Ca -0.28 0.03 -0.49 0.00 0.09 0.00 0.00 57.88 57.23 2kk0 h LEU 126 Cb 1.18 0.20 -0.03 0.00 0.09 0.00 0.00 40.66 42.10 2kk0 h LEU 126 CO 0.28 -0.50 -0.43 -0.44 0.09 0.00 0.00 178.44 177.45 2kk0 s SER 127 N -3.75 5.34 0.08 -0.43 0.01 -1.26 -5.02 113.70 108.67 2kk0 s SER 127 Ca -0.13 -0.49 0.05 0.00 1.31 0.00 0.00 55.95 56.69 2kk0 s SER 127 Cb 0.01 -0.96 -0.04 0.00 0.21 0.00 0.00 66.02 65.25 2kk0 s SER 127 CO 0.40 -0.40 -0.04 0.20 0.41 0.00 0.00 173.24 173.82 2kk0 s ASN 128 N -4.03 4.80 0.48 2.44 0.01 -1.26 -4.87 114.94 112.52 2kk0 s ASN 128 Ca 0.42 -0.23 0.32 0.00 -0.71 0.00 0.00 52.86 52.66 2kk0 s ASN 128 Cb -0.06 -1.08 1.37 0.00 0.41 0.00 0.00 41.25 41.88 2kk0 s ASN 128 CO 0.27 0.19 1.94 1.55 -1.51 0.00 0.00 177.10 179.55 2kk0 h PRO 129 N 3.63 0.00 0.06 -0.60 0.13 -2.00 -2.00 132.00 131.21 2kk0 h PRO 129 Ca -0.48 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 64.65 2kk0 h PRO 129 Cb 1.17 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.30 2kk0 h PRO 129 CO 0.57 0.00 -0.03 -0.91 -0.23 0.00 0.00 178.00 177.40 2kk0 h ASN 130 N 0.00 -0.06 -0.49 1.44 2.35 -2.01 -3.25 115.58 113.55 2kk0 h ASN 130 Ca 0.00 -0.02 0.07 0.00 -0.55 0.00 0.00 56.30 55.80 2kk0 h ASN 130 Cb 0.41 0.02 -0.03 0.00 0.05 0.00 0.00 38.32 38.77 2kk0 h ASN 130 CO 0.00 0.44 0.33 1.05 -1.65 0.00 0.00 177.43 177.59 2kk0 h GLU 131 N -1.02 0.34 -0.84 0.81 4.11 -1.99 -0.92 114.58 115.06 2kk0 h GLU 131 Ca -0.01 -0.02 0.15 0.00 0.07 0.00 0.00 59.36 59.56 2kk0 h GLU 131 Cb 0.08 -0.08 -0.10 0.00 0.50 0.00 0.00 28.75 29.16 2kk0 h GLU 131 CO 0.01 0.23 0.42 1.25 0.07 0.00 0.00 179.01 180.99 2kk0 h LEU 132 N 0.35 0.48 -0.47 3.06 5.85 -1.48 -1.10 115.31 122.00 2kk0 h LEU 132 Ca 0.22 0.10 0.02 0.00 0.84 0.00 0.00 57.88 59.06 2kk0 h LEU 132 Cb 0.41 0.03 -0.03 0.00 0.37 0.00 0.00 40.66 41.44 2kk0 h LEU 132 CO -0.05 0.18 0.29 -0.61 -0.34 0.00 0.00 178.44 177.91 2kk0 h GLN 133 N 0.58 0.56 -0.40 1.25 5.75 -1.19 -1.45 115.11 120.21 2kk0 h GLN 133 Ca 0.47 -0.03 -0.04 0.00 -0.15 0.00 0.00 58.65 58.90 2kk0 h GLN 133 Cb 0.70 -0.13 -0.02 0.00 1.07 0.00 0.00 27.48 29.11 2kk0 h GLN 133 CO -0.39 0.37 0.10 0.00 -2.65 0.00 0.00 178.83 176.26 2kk0 h ALA 134 N 1.20 0.52 -0.14 3.38 0.00 -1.41 -1.50 119.26 121.31 2kk0 h ALA 134 Ca 0.18 -0.19 0.05 0.00 0.00 0.00 0.00 54.91 54.95 2kk0 h ALA 134 Cb -0.01 -0.15 -0.06 0.00 0.00 0.00 0.00 17.79 17.57 2kk0 h ALA 134 CO -0.07 0.20 -0.22 0.00 0.00 0.00 0.00 179.25 179.16 2kk0 h ALA 135 N 0.95 -0.17 -0.20 0.00 0.00 -0.90 -0.43 119.26 118.51 2kk0 h ALA 135 Ca 0.12 0.05 -0.00 0.00 0.00 0.00 0.00 54.91 55.08 2kk0 h ALA 135 Cb 0.31 0.43 -0.01 0.00 0.00 0.00 0.00 17.79 18.52 2kk0 h ALA 135 CO 0.00 -0.67 0.11 0.82 0.00 0.00 0.00 179.25 179.51 2kk0 h ILE 136 N -0.27 1.11 -0.37 0.00 2.04 -1.23 -2.69 117.51 116.10 2kk0 h ILE 136 Ca 0.10 -0.29 -0.01 0.00 1.00 0.00 0.00 64.86 65.67 2kk0 h ILE 136 Cb 0.42 0.93 -0.02 0.00 -0.74 0.00 0.00 36.82 37.42 2kk0 h ILE 136 CO -0.30 0.10 0.18 -0.78 0.00 0.00 0.00 178.15 177.36 2kk0 h ASP 137 N 0.22 0.45 -0.59 1.72 3.58 -1.03 -0.98 116.42 119.79 2kk0 h ASP 137 Ca 0.07 -0.03 -0.01 0.00 0.42 0.00 0.00 57.03 57.48 2kk0 h ASP 137 Cb 0.07 -0.11 -0.03 0.00 1.72 0.00 0.00 39.33 40.98 2kk0 h ASP 137 CO -0.01 0.38 0.34 0.28 -2.88 0.00 0.00 179.24 177.35 2kk0 h SER 138 N 0.51 0.71 0.01 2.28 0.02 -0.81 0.17 113.55 116.43 2kk0 h SER 138 Ca 0.13 -0.07 -0.05 0.00 -0.84 0.00 0.00 61.79 60.96 2kk0 h SER 138 Cb 0.05 -0.18 -0.01 0.00 0.14 0.00 0.00 62.40 62.39 2kk0 h SER 138 CO -0.02 0.58 -0.12 0.78 -1.14 0.00 0.00 176.83 176.91 2kk0 h ASN 139 N 0.79 0.23 0.02 3.07 -0.26 -0.91 -2.62 115.58 115.90 2kk0 h ASN 139 Ca 0.21 -0.04 -0.00 0.00 -0.56 0.00 0.00 56.30 55.90 2kk0 h ASN 139 Cb 0.01 -0.06 0.00 0.00 -1.06 0.00 0.00 38.32 37.21 2kk0 h ASN 139 CO -0.04 0.38 -0.01 0.03 -1.06 0.00 0.00 177.43 176.73 2kk0 h ARG 140 N 0.24 -0.02 -0.04 0.81 3.08 -0.71 -3.36 114.38 114.37 2kk0 h ARG 140 Ca 0.05 0.00 -0.06 0.00 0.07 0.00 0.00 59.98 60.04 2kk0 h ARG 140 Cb 0.36 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.40 2kk0 h ARG 140 CO 0.02 0.73 -0.25 -0.09 -1.07 0.00 0.00 179.97 179.31 2kk0 h ARG 141 N -0.94 0.07 0.00 0.04 2.43 -0.72 -1.62 114.38 113.65 2kk0 h ARG 141 Ca -0.00 -0.02 0.00 0.00 -0.81 0.00 0.00 59.98 59.15 2kk0 h ARG 141 Cb 0.76 -0.01 0.00 0.00 -0.42 0.00 0.00 29.97 30.30 2kk0 h ARG 141 CO 0.00 0.32 0.00 0.39 -1.51 0.00 0.00 179.97 179.17 2kk0 n GLU 142 N -4.22 0.63 -1.11 0.20 1.02 -0.99 -4.31 120.64 111.86 2kk0 n GLU 142 Ca -0.02 0.00 -0.35 0.00 -0.02 0.00 0.00 57.16 56.77 2kk0 n GLU 142 Cb 0.32 -1.46 -0.03 0.00 -0.02 0.00 0.00 31.44 30.25 2kk0 n GLU 142 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 2kk0 n GLY 143 N 0.25 3.25 3.96 0.62 0.00 -0.61 -4.92 105.19 107.74 2kk0 n GLY 143 Ca 0.14 -1.20 -0.22 0.00 0.00 0.00 0.00 46.02 44.74 2kk0 n GLY 143 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2kk0 s ARG 144 N 3.82 3.45 0.00 1.61 1.81 -1.26 -5.14 118.95 123.25 2kk0 s ARG 144 Ca 0.51 -0.56 0.00 0.00 -1.72 0.00 0.00 55.73 53.96 2kk0 s ARG 144 Cb 0.13 -2.77 0.00 0.00 -0.45 0.00 0.00 34.95 31.86 2kk0 s ARG 144 CO 0.01 0.28 0.05 2.89 -0.68 0.00 0.00 175.30 177.85