#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kk0 n GLY 2 N 0.00 -0.16 3.54 3.03 0.00 -1.26 -4.80 105.19 105.55 2kk0 n GLY 2 Ca 0.00 -0.51 -0.29 0.00 0.00 0.00 0.00 46.02 45.21 2kk0 n GLY 2 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 2kk0 n HIS 3 N -0.13 1.12 -1.88 1.61 8.25 -1.25 -4.63 115.22 118.32 2kk0 n HIS 3 Ca 0.12 0.11 -0.22 0.00 -0.26 0.00 0.00 57.72 57.47 2kk0 n HIS 3 Cb 0.41 -2.43 -0.07 0.00 1.12 0.00 0.00 29.99 29.02 2kk0 n HIS 3 CO 0.00 0.00 0.00 -1.58 0.64 0.00 0.00 176.34 175.40 2kk0 s HIS 4 N 11.60 1.61 0.08 4.41 2.46 -1.20 -4.85 115.29 129.39 2kk0 s HIS 4 Ca 1.05 1.18 -0.11 0.00 0.47 0.00 0.00 55.06 57.64 2kk0 s HIS 4 Cb -0.37 -3.77 0.01 0.00 -0.13 0.00 0.00 32.58 28.33 2kk0 s HIS 4 CO 0.27 -1.30 0.26 -1.01 -2.47 0.00 0.00 174.74 170.49 2kk0 s HIS 5 N 12.73 0.01 -1.64 3.88 3.76 -1.26 -4.94 115.29 127.83 2kk0 s HIS 5 Ca 0.76 -0.32 0.00 0.00 -0.15 0.00 0.00 55.06 55.35 2kk0 s HIS 5 Cb -0.05 0.04 0.00 0.00 1.11 0.00 0.00 32.58 33.68 2kk0 s HIS 5 CO 0.09 -0.55 0.00 0.72 -0.85 0.00 0.00 174.74 174.15 2kk0 n HIS 6 N 0.15 -0.72 -1.62 1.40 8.25 -1.26 -4.86 115.22 116.56 2kk0 n HIS 6 Ca -0.17 0.00 -0.24 0.00 -0.26 0.00 0.00 57.72 57.05 2kk0 n HIS 6 Cb 0.61 -3.53 -0.05 0.00 1.12 0.00 0.00 29.99 28.14 2kk0 n HIS 6 CO 0.00 0.00 0.00 -1.58 0.64 0.00 0.00 176.34 175.40 2kk0 s HIS 7 N -2.88 1.18 0.09 4.41 2.46 -1.26 -4.88 115.29 114.42 2kk0 s HIS 7 Ca 0.00 1.68 -0.31 0.00 0.47 0.00 0.00 55.06 56.91 2kk0 s HIS 7 Cb 0.00 -3.56 -0.06 0.00 -0.13 0.00 0.00 32.58 28.82 2kk0 s HIS 7 CO 0.00 -1.98 1.23 -1.01 -2.47 0.00 0.00 174.74 170.51 2kk0 s HIS 8 N 13.23 3.40 0.93 3.88 3.76 -1.26 -5.04 115.29 134.20 2kk0 s HIS 8 Ca 0.91 1.26 -0.15 0.00 -0.15 0.00 0.00 55.06 56.94 2kk0 s HIS 8 Cb -0.14 -3.47 0.17 0.00 1.11 0.00 0.00 32.58 30.25 2kk0 s HIS 8 CO 0.15 -1.46 1.24 0.45 -0.85 0.00 0.00 174.74 174.27 2kk0 s SER 9 N 0.90 3.37 -0.20 1.40 0.15 -1.26 -4.88 113.70 113.18 2kk0 s SER 9 Ca 0.59 0.54 -0.07 0.00 0.70 0.00 0.00 55.95 57.70 2kk0 s SER 9 Cb -0.31 -0.80 -0.04 0.00 -1.71 0.00 0.00 66.02 63.16 2kk0 s SER 9 CO 0.31 -2.60 0.07 -1.00 1.20 0.00 0.00 173.24 171.21 2kk0 s HIS 10 N -3.64 3.21 0.81 3.44 4.02 -1.26 -5.11 115.29 116.77 2kk0 s HIS 10 Ca 0.69 -0.01 -0.12 0.00 1.02 0.00 0.00 55.06 56.64 2kk0 s HIS 10 Cb -0.08 -2.12 0.08 0.00 -1.02 0.00 0.00 32.58 29.44 2kk0 s HIS 10 CO 0.52 0.05 1.11 -1.64 1.02 0.00 0.00 174.74 175.80 2kk0 s MET 11 N 0.64 1.96 -0.52 1.40 -1.94 -1.26 -4.92 119.30 114.67 2kk0 s MET 11 Ca 0.03 0.53 -0.34 0.00 -1.71 0.00 0.00 55.69 54.21 2kk0 s MET 11 Cb -0.13 -1.91 -0.14 0.00 2.01 0.00 0.00 34.83 34.66 2kk0 s MET 11 CO 0.02 -1.68 2.32 -2.30 -0.01 0.00 0.00 175.02 173.37 2kk0 n PRO 12 N -3.46 0.73 -0.05 2.03 -0.02 -1.26 -4.94 135.00 128.04 2kk0 n PRO 12 Ca 0.07 0.15 0.00 0.00 -2.02 0.00 0.00 63.50 61.70 2kk0 n PRO 12 Cb 0.57 -2.32 0.00 0.00 -0.02 0.00 0.00 33.50 31.73 2kk0 n PRO 12 CO 0.00 0.00 0.00 -0.40 1.98 0.00 0.00 175.50 177.08 2kk0 n ASP 13 N 10.72 0.00 -3.79 2.55 5.75 -1.26 -5.03 116.55 125.48 2kk0 n ASP 13 Ca 0.47 -0.63 -0.29 0.00 -0.01 0.00 0.00 54.79 54.33 2kk0 n ASP 13 Cb 0.21 0.00 -0.10 0.00 -1.03 0.00 0.00 41.12 40.20 2kk0 n ASP 13 CO 0.00 0.00 0.00 1.41 -0.11 0.00 0.00 177.20 178.50 2kk0 n HIS 14 N -1.21 3.49 0.00 2.11 8.25 -1.26 -4.88 115.22 121.71 2kk0 n HIS 14 Ca 0.00 -4.20 0.00 0.00 -0.26 0.00 0.00 57.72 53.26 2kk0 n HIS 14 Cb 0.00 -0.69 0.00 0.00 1.12 0.00 0.00 29.99 30.42 2kk0 n HIS 14 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 2kk0 n GLY 15 N 1.64 -0.15 3.58 -1.41 0.00 -1.26 -4.91 105.19 102.68 2kk0 n GLY 15 Ca 0.23 0.08 -0.36 0.00 0.00 0.00 0.00 46.02 45.98 2kk0 n GLY 15 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2kk0 s ASP 16 N 1.16 5.97 0.00 1.61 2.15 -1.26 -4.25 116.67 122.04 2kk0 s ASP 16 Ca 0.00 -2.04 0.00 0.00 0.43 0.00 0.00 52.55 50.94 2kk0 s ASP 16 Cb 0.00 -2.58 0.00 0.00 -0.30 0.00 0.00 42.92 40.04 2kk0 s ASP 16 CO 0.00 -2.09 0.00 0.79 -0.17 0.00 0.00 175.17 173.70 2kk0 n TRP 17 N 11.27 0.00 -0.22 -5.34 7.02 -1.26 -4.94 117.44 123.98 2kk0 n TRP 17 Ca 0.47 0.00 0.08 0.00 -1.02 0.00 0.00 57.50 57.03 2kk0 n TRP 17 Cb 0.46 0.01 0.22 0.00 -2.42 0.00 0.00 31.31 29.58 2kk0 n TRP 17 CO 0.00 0.00 0.00 0.25 -2.02 0.00 0.00 177.69 175.92 2kk0 n THR 18 N -1.02 0.95 -3.58 -0.99 -2.24 -1.26 -4.97 114.28 101.17 2kk0 n THR 18 Ca 0.00 -0.98 -0.16 0.00 -2.27 0.00 0.00 64.05 60.65 2kk0 n THR 18 Cb 0.00 0.54 -0.07 0.00 -2.10 0.00 0.00 70.33 68.70 2kk0 n THR 18 CO 0.00 0.00 0.00 -0.72 -0.57 0.00 0.00 175.07 173.78 2kk0 s TYR 19 N -1.02 -0.73 0.16 4.78 1.13 -1.26 -5.19 117.35 115.22 2kk0 s TYR 19 Ca 0.34 1.57 -0.02 0.00 -1.41 0.00 0.00 57.07 57.55 2kk0 s TYR 19 Cb 0.18 0.33 0.01 0.00 -1.10 0.00 0.00 41.96 41.38 2kk0 s TYR 19 CO 0.23 -0.48 0.24 -0.85 -2.51 0.00 0.00 175.55 172.18 2kk0 n GLU 20 N 1.89 0.34 -0.36 -3.49 0.28 -1.26 -4.06 120.64 113.98 2kk0 n GLU 20 Ca -0.16 -1.15 0.05 0.00 -0.16 0.00 0.00 57.16 55.73 2kk0 n GLU 20 Cb 0.56 1.17 -0.01 0.00 1.43 0.00 0.00 31.44 34.59 2kk0 n GLU 20 CO 0.00 0.00 0.00 0.39 -0.16 0.00 0.00 177.13 177.36 2kk0 n GLU 21 N -0.25 -0.73 -1.55 3.44 4.71 -1.25 -4.43 120.64 120.57 2kk0 n GLU 21 Ca -0.01 0.48 -0.33 0.00 -0.01 0.00 0.00 57.16 57.30 2kk0 n GLU 21 Cb 0.25 -0.90 -0.04 0.00 -1.01 0.00 0.00 31.44 29.75 2kk0 n GLU 21 CO 0.00 0.00 0.00 0.94 0.09 0.00 0.00 177.13 178.16 2kk0 n GLN 22 N -2.38 0.94 -3.18 3.49 7.27 -0.58 -4.67 117.38 118.27 2kk0 n GLN 22 Ca 0.00 -0.12 -0.31 0.00 0.07 0.00 0.00 57.00 56.64 2kk0 n GLN 22 Cb 0.17 -3.42 -0.05 0.00 2.41 0.00 0.00 30.24 29.35 2kk0 n GLN 22 CO 0.00 0.00 0.00 -0.59 0.07 0.00 0.00 177.06 176.54 2kk0 s PHE 23 N 12.47 3.43 0.39 3.69 -0.12 -1.26 -4.96 117.98 131.61 2kk0 s PHE 23 Ca 0.99 0.99 0.30 0.00 -0.05 0.00 0.00 56.93 59.15 2kk0 s PHE 23 Cb -0.20 -2.37 1.64 0.00 -0.63 0.00 0.00 43.02 41.46 2kk0 s PHE 23 CO 0.25 0.11 1.91 -0.22 -0.05 0.00 0.00 175.22 177.21 2kk0 h LYS 24 N 2.01 0.00 -0.99 1.99 1.63 -1.97 -2.94 116.57 116.31 2kk0 h LYS 24 Ca -0.47 0.00 0.21 0.00 -0.85 0.00 0.00 60.65 59.53 2kk0 h LYS 24 Cb 1.18 0.00 -0.11 0.00 -0.60 0.00 0.00 32.23 32.70 2kk0 h LYS 24 CO 0.66 0.00 0.58 0.37 -3.45 0.00 0.00 179.45 177.62 2kk0 h GLN 25 N 0.00 0.66 -0.80 1.90 5.75 -1.96 -0.30 115.11 120.36 2kk0 h GLN 25 Ca 0.00 -0.04 0.06 0.00 -0.15 0.00 0.00 58.65 58.52 2kk0 h GLN 25 Cb 0.32 -0.15 -0.05 0.00 1.07 0.00 0.00 27.48 28.67 2kk0 h GLN 25 CO 0.00 0.43 0.52 -0.07 -2.65 0.00 0.00 178.83 177.07 2kk0 h LEU 26 N 0.68 0.77 -0.28 -2.39 3.38 -1.93 -1.08 115.31 114.45 2kk0 h LEU 26 Ca 0.59 0.00 -0.20 0.00 0.09 0.00 0.00 57.88 58.36 2kk0 h LEU 26 Cb 1.00 -0.16 0.00 0.00 0.09 0.00 0.00 40.66 41.59 2kk0 h LEU 26 CO -0.42 0.49 -0.78 1.88 0.09 0.00 0.00 178.44 179.70 2kk0 h TYR 27 N 0.87 0.73 -0.18 1.13 -1.99 -1.31 -3.26 116.97 112.96 2kk0 h TYR 27 Ca 0.34 -0.34 0.00 0.00 2.00 0.00 0.00 58.73 60.74 2kk0 h TYR 27 Cb 0.23 -0.11 0.00 0.00 2.00 0.00 0.00 36.73 38.85 2kk0 h TYR 27 CO -0.00 1.13 0.00 0.39 -0.00 0.00 0.00 178.16 179.68 2kk0 n GLU 28 N -3.86 1.66 0.04 4.88 1.02 -0.71 -3.52 120.64 120.16 2kk0 n GLU 28 Ca -0.06 -1.00 -0.13 0.00 -0.02 0.00 0.00 57.16 55.96 2kk0 n GLU 28 Cb 0.74 -1.35 -0.09 0.00 -0.02 0.00 0.00 31.44 30.73 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 1.91 -0.08 0.00 -4.62 3.38 -1.27 -3.40 115.31 111.23 2kk0 h LEU 29 Ca 0.00 -0.25 -0.16 0.00 0.09 0.00 0.00 57.88 57.56 2kk0 h LEU 29 Cb 0.42 0.02 -0.03 0.00 0.09 0.00 0.00 40.66 41.16 2kk0 h LEU 29 CO 0.00 0.21 -1.59 0.47 0.09 0.00 0.00 178.44 177.62 2kk0 n ASP 30 N -5.00 3.16 0.00 -0.43 9.92 -1.26 -5.04 116.55 117.90 2kk0 n ASP 30 Ca -0.08 -0.05 0.00 0.00 -0.53 0.00 0.00 54.79 54.13 2kk0 n ASP 30 Cb 0.18 -0.07 0.00 0.00 -0.64 0.00 0.00 41.12 40.59 2kk0 n ASP 30 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 2kk0 n GLY 31 N 2.94 2.26 3.57 0.44 0.00 -1.23 -5.03 105.19 108.14 2kk0 n GLY 31 Ca -0.18 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.45 2kk0 n GLY 31 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2kk0 n ASP 32 N 0.00 0.43 0.30 1.61 9.92 -1.26 -4.85 116.55 122.69 2kk0 n ASP 32 Ca 0.00 0.88 0.15 0.00 -0.53 0.00 0.00 54.79 55.28 2kk0 n ASP 32 Cb 0.00 -1.31 0.90 0.00 -0.64 0.00 0.00 41.12 40.07 2kk0 n ASP 32 CO 0.00 0.00 0.00 1.55 0.13 0.00 0.00 177.20 178.88 2kk0 h PRO 33 N 0.83 0.00 0.00 -0.24 0.13 -2.00 0.78 132.00 131.49 2kk0 h PRO 33 Ca -0.46 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.67 2kk0 h PRO 33 Cb 1.36 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.49 2kk0 h PRO 33 CO 0.52 0.00 -0.12 1.63 -0.23 0.00 0.00 178.00 179.80 2kk0 n LYS 34 N -3.88 0.25 0.22 0.86 4.76 -1.26 -4.18 118.16 114.92 2kk0 n LYS 34 Ca -0.03 0.17 -0.13 0.00 -2.87 0.00 0.00 58.31 55.45 2kk0 n LYS 34 Cb 0.08 -1.76 -0.07 0.00 -1.84 0.00 0.00 35.03 31.44 2kk0 n LYS 34 CO 0.00 0.00 0.00 -0.09 -1.37 0.00 0.00 177.40 175.94 2kk0 h ARG 35 N 0.00 -0.58 0.00 1.97 9.65 -1.16 0.67 114.38 124.93 2kk0 h ARG 35 Ca 0.00 0.04 -0.04 0.00 -1.10 0.00 0.00 59.98 58.88 2kk0 h ARG 35 Cb 0.72 0.13 -0.01 0.00 -1.39 0.00 0.00 29.97 29.42 2kk0 h ARG 35 CO 0.00 -0.27 -0.19 1.57 2.80 0.00 0.00 179.97 183.88 2kk0 h LYS 36 N -0.96 0.00 0.20 0.20 -0.00 -1.76 -1.82 116.57 112.43 2kk0 h LYS 36 Ca -0.06 0.00 -0.01 0.00 -0.00 0.00 0.00 60.65 60.58 2kk0 h LYS 36 Cb 0.57 0.00 0.00 0.00 -0.00 0.00 0.00 32.23 32.80 2kk0 h LYS 36 CO 0.10 0.19 -0.09 0.93 -0.00 0.00 0.00 179.45 180.57 2kk0 h GLU 37 N 0.00 -0.25 -0.84 0.07 5.08 -1.70 -1.55 114.58 115.39 2kk0 h GLU 37 Ca -0.00 0.02 0.12 0.00 -1.00 0.00 0.00 59.36 58.49 2kk0 h GLU 37 Cb 0.35 0.06 -0.08 0.00 0.50 0.00 0.00 28.75 29.57 2kk0 h GLU 37 CO 0.02 0.13 0.46 0.35 -1.00 0.00 0.00 179.01 178.98 2kk0 h PHE 38 N -0.74 0.82 0.01 4.33 3.57 -0.72 -0.30 116.94 123.92 2kk0 h PHE 38 Ca -0.03 0.03 -0.00 0.00 3.53 0.00 0.00 57.97 61.50 2kk0 h PHE 38 Cb 0.50 -0.24 0.00 0.00 2.79 0.00 0.00 35.95 39.00 2kk0 h PHE 38 CO 0.06 0.28 -0.00 -0.07 -2.23 0.00 0.00 178.31 176.34 2kk0 h LEU 39 N 0.72 -0.01 -0.19 0.59 3.38 -1.35 -0.40 115.31 118.04 2kk0 h LEU 39 Ca 0.43 -0.07 0.03 0.00 0.09 0.00 0.00 57.88 58.36 2kk0 h LEU 39 Cb 0.49 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 41.21 2kk0 h LEU 39 CO -0.30 0.06 0.01 -0.78 0.09 0.00 0.00 178.44 177.52 2kk0 h ASP 40 N -0.08 -0.06 -0.58 -0.43 3.58 -0.45 0.47 116.42 118.87 2kk0 h ASP 40 Ca -0.00 0.04 0.01 0.00 0.42 0.00 0.00 57.03 57.50 2kk0 h ASP 40 Cb 0.08 0.07 -0.03 0.00 1.72 0.00 0.00 39.33 41.17 2kk0 h ASP 40 CO 0.00 -0.00 0.38 0.44 -2.88 0.00 0.00 179.24 177.18 2kk0 h ASP 41 N 0.07 0.66 0.78 2.28 3.32 -1.06 -0.18 116.42 122.29 2kk0 h ASP 41 Ca 0.09 -0.02 -0.03 0.00 0.02 0.00 0.00 57.03 57.09 2kk0 h ASP 41 Cb 0.11 -0.16 -0.00 0.00 0.22 0.00 0.00 39.33 39.49 2kk0 h ASP 41 CO -0.15 0.48 -0.45 0.25 -1.72 0.00 0.00 179.24 177.65 2kk0 h LEU 42 N 0.78 -1.11 -0.43 1.55 5.85 -0.57 -0.53 115.31 120.85 2kk0 h LEU 42 Ca 0.22 0.06 -0.00 0.00 0.84 0.00 0.00 57.88 58.99 2kk0 h LEU 42 Cb -0.08 0.32 -0.02 0.00 0.37 0.00 0.00 40.66 41.24 2kk0 h LEU 42 CO -0.05 -0.71 0.26 -0.26 -0.34 0.00 0.00 178.44 177.34 2kk0 h PHE 43 N -1.14 0.56 -0.84 1.25 0.04 -0.89 -1.50 116.94 114.42 2kk0 h PHE 43 Ca -0.10 0.00 0.03 0.00 2.80 0.00 0.00 57.97 60.70 2kk0 h PHE 43 Cb 0.91 -0.18 -0.05 0.00 2.20 0.00 0.00 35.95 38.82 2kk0 h PHE 43 CO -0.08 0.39 0.55 0.77 -0.60 0.00 0.00 178.31 179.33 2kk0 h SER 44 N 0.57 0.91 0.59 2.17 0.02 -1.02 -1.11 113.55 115.69 2kk0 h SER 44 Ca 0.15 -0.01 -0.03 0.00 -0.84 0.00 0.00 61.79 61.07 2kk0 h SER 44 Cb -0.01 -0.21 0.01 0.00 0.14 0.00 0.00 62.40 62.32 2kk0 h SER 44 CO -0.03 0.63 -0.28 0.15 -1.14 0.00 0.00 176.83 176.16 2kk0 h PHE 45 N 1.07 -0.73 -0.49 3.45 3.57 -0.67 -2.92 116.94 120.21 2kk0 h PHE 45 Ca 0.33 -0.02 0.05 0.00 3.53 0.00 0.00 57.97 61.86 2kk0 h PHE 45 Cb -0.02 0.24 -0.03 0.00 2.79 0.00 0.00 35.95 38.94 2kk0 h PHE 45 CO -0.02 -0.43 0.33 0.00 -2.23 0.00 0.00 178.31 175.95 2kk0 h MET 46 N -1.18 0.47 -0.61 1.11 -0.00 -1.30 -1.58 114.93 111.84 2kk0 h MET 46 Ca -0.08 -0.03 0.03 0.00 -0.00 0.00 0.00 59.70 59.62 2kk0 h MET 46 Cb 0.63 -0.11 -0.04 0.00 -0.00 0.00 0.00 31.60 32.08 2kk0 h MET 46 CO 0.13 0.31 0.36 0.37 -0.00 0.00 0.00 176.91 178.08 2kk0 h GLN 47 N 0.48 0.68 -0.79 -0.10 4.15 -1.22 -1.95 115.11 116.37 2kk0 h GLN 47 Ca 0.21 -0.04 0.10 0.00 0.77 0.00 0.00 58.65 59.68 2kk0 h GLN 47 Cb 0.21 -0.15 -0.07 0.00 0.21 0.00 0.00 27.48 27.67 2kk0 h GLN 47 CO -0.05 0.45 0.43 0.87 -1.93 0.00 0.00 178.83 178.60 2kk0 h LYS 48 N 0.70 0.69 -0.53 1.69 1.57 -1.08 -1.15 116.57 118.46 2kk0 h LYS 48 Ca 0.25 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.99 2kk0 h LYS 48 Cb 0.06 -0.16 0.00 0.00 0.08 0.00 0.00 32.23 32.21 2kk0 h LYS 48 CO -0.12 0.46 0.00 2.89 -0.57 0.00 0.00 179.45 182.11 2kk0 n ARG 49 N -4.79 1.90 -1.49 3.15 1.85 -1.14 -4.87 116.66 111.27 2kk0 n ARG 49 Ca 0.13 -0.95 0.00 0.00 -1.00 0.00 0.00 57.85 56.03 2kk0 n ARG 49 Cb 0.29 -1.45 0.00 0.00 -1.05 0.00 0.00 32.46 30.25 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 0.57 0.94 2.55 2.89 0.00 -0.43 -5.05 105.19 106.65 2kk0 n GLY 50 Ca 0.09 -0.53 -0.17 0.00 0.00 0.00 0.00 46.02 45.41 2kk0 n GLY 50 CO 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 173.32 172.95 2kk0 n THR 51 N -2.40 -0.68 -2.54 2.61 5.66 -0.74 -5.03 114.28 111.16 2kk0 n THR 51 Ca 0.00 -2.39 -0.26 0.00 -3.05 0.00 0.00 64.05 58.34 2kk0 n THR 51 Cb 0.33 -0.49 0.02 0.00 -1.55 0.00 0.00 70.33 68.64 2kk0 n THR 51 CO 0.00 0.00 0.00 -2.16 -3.05 0.00 0.00 175.07 169.86 2kk0 s PRO 52 N 0.37 3.14 -0.53 1.09 0.04 -1.26 -3.45 135.00 134.41 2kk0 s PRO 52 Ca 0.32 0.01 -0.19 0.00 0.04 0.00 0.00 61.00 61.18 2kk0 s PRO 52 Cb 0.03 -2.34 0.08 0.00 0.04 0.00 0.00 34.50 32.31 2kk0 s PRO 52 CO -0.14 -0.49 0.62 0.08 0.04 0.00 0.00 177.00 177.12 2kk0 s VAL 53 N -2.86 4.90 0.00 -0.36 1.01 -1.26 -4.94 120.40 116.89 2kk0 s VAL 53 Ca 0.51 -0.73 0.00 0.00 0.00 0.00 0.00 61.98 61.76 2kk0 s VAL 53 Cb -0.10 -4.34 0.00 0.00 0.00 0.00 0.00 36.38 31.93 2kk0 s VAL 53 CO 0.44 -0.89 0.00 0.59 0.00 0.00 0.00 175.10 175.24 2kk0 n ASN 54 N 6.10 0.00 -4.88 3.32 3.02 -1.26 -4.47 115.26 117.09 2kk0 n ASN 54 Ca -0.08 0.00 -0.32 0.00 -0.03 0.00 0.00 54.58 54.15 2kk0 n ASN 54 Cb 0.44 0.00 -0.05 0.00 -0.61 0.00 0.00 39.78 39.56 2kk0 n ASN 54 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 2kk0 s ARG 55 N 0.00 3.75 -0.14 3.52 1.70 -1.26 -1.52 118.95 124.99 2kk0 s ARG 55 Ca 0.00 0.16 -0.07 0.00 -0.47 0.00 0.00 55.73 55.36 2kk0 s ARG 55 Cb 0.00 -2.73 -0.04 0.00 -0.57 0.00 0.00 34.95 31.61 2kk0 s ARG 55 CO 0.00 0.38 0.10 0.42 -1.08 0.00 0.00 175.30 175.11 2kk0 s ILE 56 N -1.74 5.14 0.31 4.99 1.01 -1.26 -5.00 121.20 124.64 2kk0 s ILE 56 Ca 0.45 0.08 -0.30 0.00 0.00 0.00 0.00 60.65 60.88 2kk0 s ILE 56 Cb -0.12 -3.26 -0.12 0.00 0.01 0.00 0.00 42.46 38.98 2kk0 s ILE 56 CO 0.22 0.55 1.55 -2.65 0.00 0.00 0.00 174.94 174.61 2kk0 n PRO 57 N 2.60 2.61 -4.99 2.79 -0.02 -1.26 -4.91 135.00 131.83 2kk0 n PRO 57 Ca -0.18 0.93 -0.32 0.00 -2.02 0.00 0.00 63.50 61.90 2kk0 n PRO 57 Cb 0.54 -2.68 -0.14 0.00 -0.02 0.00 0.00 33.50 31.19 2kk0 n PRO 57 CO 0.00 0.00 0.00 0.42 1.98 0.00 0.00 175.50 177.90 2kk0 s ILE 58 N -0.26 2.74 -0.04 4.25 -1.09 -1.26 -1.40 121.20 124.14 2kk0 s ILE 58 Ca 0.62 -0.82 0.01 0.00 -2.23 0.00 0.00 60.65 58.22 2kk0 s ILE 58 Cb -0.51 -2.07 0.02 0.00 -1.58 0.00 0.00 42.46 38.33 2kk0 s ILE 58 CO 0.52 0.57 -0.02 -0.32 -1.23 0.00 0.00 174.94 174.46 2kk0 s MET 59 N -0.37 0.63 -1.44 2.79 1.75 0.23 -4.84 119.30 118.04 2kk0 s MET 59 Ca 0.03 -0.02 -0.05 0.00 -1.25 0.00 0.00 55.69 54.40 2kk0 s MET 59 Cb -0.12 -0.74 0.03 0.00 2.84 0.00 0.00 34.83 36.83 2kk0 s MET 59 CO 0.02 -0.13 0.46 0.00 -0.65 0.00 0.00 175.02 174.72 2kk0 n ALA 60 N 4.22 -0.95 -0.70 4.11 0.00 -1.26 -0.74 120.51 125.19 2kk0 n ALA 60 Ca -0.23 0.20 0.00 0.00 0.00 0.00 0.00 53.44 53.41 2kk0 n ALA 60 Cb 0.51 -3.16 0.00 0.00 0.00 0.00 0.00 19.45 16.80 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 -3.73 0.00 -4.07 0.00 4.76 -1.26 -5.01 118.16 108.85 2kk0 n LYS 61 Ca -0.10 0.00 -0.33 0.00 -2.87 0.00 0.00 58.31 55.02 2kk0 n LYS 61 Cb 0.60 -2.68 -0.07 0.00 -1.84 0.00 0.00 35.03 31.05 2kk0 n LYS 61 CO 0.00 0.00 0.00 -1.14 -1.37 0.00 0.00 177.40 174.89 2kk0 s GLN 62 N -0.15 3.10 0.25 1.97 0.74 0.08 -4.49 119.66 121.15 2kk0 s GLN 62 Ca 0.00 -0.49 -0.30 0.00 0.05 0.00 0.00 55.36 54.63 2kk0 s GLN 62 Cb 0.00 -2.88 -0.09 0.00 1.10 0.00 0.00 33.01 31.14 2kk0 s GLN 62 CO 0.00 0.64 1.23 0.54 -0.55 0.00 0.00 175.29 177.15 2kk0 s VAL 63 N -1.24 3.25 -0.64 1.34 0.11 -1.26 -0.60 120.40 121.36 2kk0 s VAL 63 Ca 0.24 1.13 -0.26 0.00 -2.93 0.00 0.00 61.98 60.16 2kk0 s VAL 63 Cb -0.12 -3.72 -0.02 0.00 -1.53 0.00 0.00 36.38 30.98 2kk0 s VAL 63 CO 0.16 0.22 1.88 -0.22 -3.33 0.00 0.00 175.10 173.80 2kk0 s LEU 64 N -0.86 3.28 -0.90 2.54 2.96 -0.49 -4.86 118.68 120.34 2kk0 s LEU 64 Ca 0.51 0.26 -0.25 0.00 -0.22 0.00 0.00 54.13 54.42 2kk0 s LEU 64 Cb -0.35 -2.53 -0.18 0.00 0.50 0.00 0.00 46.19 43.62 2kk0 s LEU 64 CO 0.42 -2.42 2.26 0.47 -1.32 0.00 0.00 176.35 175.76 2kk0 n ASP 65 N 12.91 1.43 -0.35 3.68 9.92 -1.26 -4.78 116.55 138.10 2kk0 n ASP 65 Ca 0.22 -1.87 0.13 0.00 -0.53 0.00 0.00 54.79 52.74 2kk0 n ASP 65 Cb 0.52 -1.64 0.32 0.00 -0.64 0.00 0.00 41.12 39.67 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 22.02 0.74 -0.00 0.64 3.38 -1.98 0.39 115.31 140.51 2kk0 h LEU 66 Ca 0.00 0.10 0.00 0.00 0.09 0.00 0.00 57.88 58.07 2kk0 h LEU 66 Cb 1.00 -0.03 -0.00 0.00 0.09 0.00 0.00 40.66 41.73 2kk0 h LEU 66 CO 1.02 0.25 0.00 0.15 0.09 0.00 0.00 178.44 179.95 2kk0 h PHE 67 N 0.73 0.00 -0.51 1.13 3.57 -1.96 -1.35 116.94 118.55 2kk0 h PHE 67 Ca 0.57 0.00 -0.12 0.00 3.53 0.00 0.00 57.97 61.95 2kk0 h PHE 67 Cb 0.90 -0.00 -0.02 0.00 2.79 0.00 0.00 35.95 39.63 2kk0 h PHE 67 CO -0.02 0.01 -0.15 0.52 -2.23 0.00 0.00 178.31 176.44 2kk0 h MET 68 N -0.00 1.00 -0.60 1.11 2.86 -1.73 -2.48 114.93 115.10 2kk0 h MET 68 Ca 0.00 -0.40 0.07 0.00 -2.06 0.00 0.00 59.70 57.31 2kk0 h MET 68 Cb 0.00 -0.05 -0.06 0.00 0.06 0.00 0.00 31.60 31.56 2kk0 h MET 68 CO -0.00 1.08 0.29 1.25 1.06 0.00 0.00 176.91 180.58 2kk0 h LEU 69 N 0.87 0.38 0.20 1.22 5.85 -0.81 -1.37 115.31 121.65 2kk0 h LEU 69 Ca 0.13 0.05 0.00 0.00 0.84 0.00 0.00 57.88 58.89 2kk0 h LEU 69 Cb 0.72 -0.02 -0.01 0.00 0.37 0.00 0.00 40.66 41.72 2kk0 h LEU 69 CO 0.06 0.24 -0.18 0.22 -0.34 0.00 0.00 178.44 178.44 2kk0 h TYR 70 N 0.53 -0.46 0.05 1.25 3.20 -1.10 -2.47 116.97 117.97 2kk0 h TYR 70 Ca 0.28 0.00 0.03 0.00 3.14 0.00 0.00 58.73 62.18 2kk0 h TYR 70 Cb 0.25 0.18 -0.05 0.00 1.54 0.00 0.00 36.73 38.65 2kk0 h TYR 70 CO -0.12 -0.27 -0.36 0.28 -1.64 0.00 0.00 178.16 176.05 2kk0 h VAL 71 N -0.40 0.24 0.65 1.81 2.07 -0.96 -1.81 116.25 117.85 2kk0 h VAL 71 Ca -0.00 0.00 -0.03 0.00 0.82 0.00 0.00 66.70 67.49 2kk0 h VAL 71 Cb 0.37 0.24 0.00 0.00 -1.52 0.00 0.00 31.29 30.38 2kk0 h VAL 71 CO -0.03 0.00 -0.35 -0.07 0.02 0.00 0.00 177.57 177.14 2kk0 h LEU 72 N -0.55 -0.85 -0.30 2.57 -0.00 -1.29 -1.89 115.31 112.99 2kk0 h LEU 72 Ca 0.04 0.04 0.03 0.00 -0.00 0.00 0.00 57.88 57.99 2kk0 h LEU 72 Cb 0.61 0.24 -0.03 0.00 -0.00 0.00 0.00 40.66 41.48 2kk0 h LEU 72 CO -0.26 -0.57 0.12 0.58 -0.00 0.00 0.00 178.44 178.31 2kk0 h VAL 73 N -0.93 0.94 -0.77 1.22 2.07 -1.42 -1.94 116.25 115.43 2kk0 h VAL 73 Ca -0.08 -0.09 -0.05 0.00 0.82 0.00 0.00 66.70 67.29 2kk0 h VAL 73 Cb 0.73 0.66 -0.03 0.00 -1.52 0.00 0.00 31.29 31.12 2kk0 h VAL 73 CO 0.12 0.05 0.27 0.71 0.02 0.00 0.00 177.57 178.74 2kk0 h THR 74 N 0.26 1.26 0.00 2.57 1.35 -1.33 -1.94 112.91 115.08 2kk0 h THR 74 Ca 0.13 -0.87 -0.07 0.00 -0.55 0.00 0.00 66.41 65.05 2kk0 h THR 74 Cb 0.08 0.38 -0.01 0.00 -1.73 0.00 0.00 68.15 66.87 2kk0 h THR 74 CO -0.12 0.35 -0.33 1.05 -0.25 0.00 0.00 175.52 176.22 2kk0 h GLU 75 N 1.13 0.00 0.00 4.72 4.11 -1.03 -2.36 114.58 121.15 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 0.26 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.51 2kk0 h GLU 75 CO -0.01 0.33 -0.01 0.87 0.07 0.00 0.00 179.01 180.25 2kk0 h LYS 76 N 0.00 0.00 0.00 1.06 1.79 -1.01 -3.46 116.57 114.95 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 0.77 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.42 2kk0 h LYS 76 CO 0.04 0.01 0.00 0.41 -1.08 0.00 0.00 179.45 178.83 2kk0 n GLY 77 N 0.21 -0.50 0.00 3.86 0.00 -0.89 -4.82 105.19 103.04 2kk0 n GLY 77 Ca 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.03 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 2.32 0.31 -0.02 0.00 -0.76 -4.47 105.19 102.56 2kk0 n GLY 78 Ca 0.00 -1.96 -0.06 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 -0.93 -0.35 0.99 5.85 -1.91 -1.41 115.31 117.55 2kk0 h LEU 79 Ca 0.00 0.19 -0.01 0.00 0.84 0.00 0.00 57.88 58.90 2kk0 h LEU 79 Cb 0.00 0.47 -0.02 0.00 0.37 0.00 0.00 40.66 41.48 2kk0 h LEU 79 CO 0.00 -0.28 0.19 0.58 -0.34 0.00 0.00 178.44 178.59 2kk0 h VAL 80 N -0.18 1.14 -0.87 1.05 2.07 -1.90 -0.73 116.25 116.82 2kk0 h VAL 80 Ca 0.21 -0.35 0.04 0.00 0.82 0.00 0.00 66.70 67.41 2kk0 h VAL 80 Cb 0.51 0.74 -0.05 0.00 -1.52 0.00 0.00 31.29 30.97 2kk0 h VAL 80 CO -0.56 0.14 0.56 -0.08 0.02 0.00 0.00 177.57 177.65 2kk0 h GLU 81 N 0.44 1.05 -0.48 1.57 4.57 -1.66 -0.15 114.58 119.91 2kk0 h GLU 81 Ca 0.12 -0.06 -0.03 0.00 -1.18 0.00 0.00 59.36 58.21 2kk0 h GLU 81 Cb 0.05 -0.24 -0.02 0.00 -0.16 0.00 0.00 28.75 28.38 2kk0 h GLU 81 CO -0.02 0.69 0.19 0.28 -1.18 0.00 0.00 179.01 178.97 2kk0 h VAL 82 N 1.08 1.21 -0.38 0.32 2.07 -0.88 0.66 116.25 120.34 2kk0 h VAL 82 Ca 0.35 -0.65 -0.01 0.00 0.82 0.00 0.00 66.70 67.21 2kk0 h VAL 82 Cb 0.03 0.74 -0.02 0.00 -1.52 0.00 0.00 31.29 30.52 2kk0 h VAL 82 CO -0.12 0.24 0.17 0.40 0.02 0.00 0.00 177.57 178.28 2kk0 h ILE 83 N 0.63 1.14 -0.01 4.57 2.04 -0.46 0.16 117.51 125.58 2kk0 h ILE 83 Ca 0.16 -0.40 -0.04 0.00 1.00 0.00 0.00 64.86 65.59 2kk0 h ILE 83 Cb 0.20 0.67 0.00 0.00 -0.74 0.00 0.00 36.82 36.95 2kk0 h ILE 83 CO -0.01 0.16 -0.14 0.78 0.00 0.00 0.00 178.15 178.94 2kk0 h ASN 84 N 0.52 0.13 1.11 1.72 2.35 -0.67 -3.30 115.58 117.43 2kk0 h ASN 84 Ca 0.13 -0.75 0.00 0.00 -0.55 0.00 0.00 56.30 55.13 2kk0 h ASN 84 Cb 0.07 -0.04 0.00 0.00 0.05 0.00 0.00 38.32 38.40 2kk0 h ASN 84 CO -0.02 0.87 0.00 0.11 -1.65 0.00 0.00 177.43 176.74 2kk0 h LYS 85 N -0.59 0.00 0.00 0.81 1.57 -0.73 -3.47 116.57 114.17 2kk0 h LYS 85 Ca -0.02 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.76 2kk0 h LYS 85 Cb 0.88 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.19 2kk0 h LYS 85 CO 0.03 0.00 0.00 1.63 -0.57 0.00 0.00 179.45 180.54 2kk0 n LYS 86 N -2.31 -1.14 -0.15 3.15 4.76 0.55 -4.86 118.16 118.16 2kk0 n LYS 86 Ca 0.04 0.28 -0.00 0.00 -2.87 0.00 0.00 58.31 55.76 2kk0 n LYS 86 Cb 0.33 -4.22 0.00 0.00 -1.84 0.00 0.00 35.03 29.30 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 0.00 3.70 0.25 -0.35 -0.00 -1.23 -4.26 117.00 115.12 2kk0 n LEU 87 Ca 0.00 -1.78 0.18 0.00 -0.00 0.00 0.00 56.01 54.41 2kk0 n LEU 87 Cb 0.28 -0.68 0.90 0.00 -0.00 0.00 0.00 43.42 43.92 2kk0 n LEU 87 CO 0.00 0.65 1.15 -0.50 -0.00 0.00 0.00 177.39 178.69 2kk0 h TRP 88 N 0.30 0.00 -0.43 1.47 4.06 -1.89 0.18 115.95 119.64 2kk0 h TRP 88 Ca 0.00 0.00 0.02 0.00 2.06 0.00 0.00 58.89 60.97 2kk0 h TRP 88 Cb 1.01 0.00 -0.02 0.00 -1.00 0.00 0.00 29.16 29.14 2kk0 h TRP 88 CO 0.07 0.00 0.28 0.07 -3.56 0.00 0.00 178.44 175.31 2kk0 h ARG 89 N 0.00 0.50 -0.47 0.49 0.11 -1.95 -0.93 114.38 112.13 2kk0 h ARG 89 Ca 0.05 -0.03 -0.07 0.00 0.10 0.00 0.00 59.98 60.03 2kk0 h ARG 89 Cb 0.41 -0.11 -0.02 0.00 1.11 0.00 0.00 29.97 31.35 2kk0 h ARG 89 CO -0.00 0.33 0.00 0.93 0.10 0.00 0.00 179.97 181.33 2kk0 h GLU 90 N 0.52 0.77 0.07 0.08 4.39 -0.99 -2.58 114.58 116.83 2kk0 h GLU 90 Ca 0.16 -0.20 -0.00 0.00 0.34 0.00 0.00 59.36 59.66 2kk0 h GLU 90 Cb 0.03 -0.09 0.00 0.00 -0.10 0.00 0.00 28.75 28.59 2kk0 h GLU 90 CO -0.04 0.78 -0.03 0.82 -1.16 0.00 0.00 179.01 179.38 2kk0 h ILE 91 N 0.72 1.22 -0.18 3.13 1.08 -1.23 -2.02 117.51 120.23 2kk0 h ILE 91 Ca 0.14 -1.13 0.04 0.00 -0.39 0.00 0.00 64.86 63.52 2kk0 h ILE 91 Cb 0.44 1.94 -0.04 0.00 -3.07 0.00 0.00 36.82 36.09 2kk0 h ILE 91 CO 0.02 0.27 -0.07 0.71 -0.69 0.00 0.00 178.15 178.39 2kk0 h THR 92 N -0.62 0.75 -0.61 -0.27 1.35 -1.28 -1.20 112.91 111.04 2kk0 h THR 92 Ca -0.01 0.00 0.05 0.00 -0.55 0.00 0.00 66.41 65.90 2kk0 h THR 92 Cb 0.52 0.75 -0.04 0.00 -1.73 0.00 0.00 68.15 67.65 2kk0 h THR 92 CO 0.02 0.00 0.40 0.50 -0.25 0.00 0.00 175.52 176.19 2kk0 h LYS 93 N -0.05 0.62 0.00 4.72 1.63 -1.53 0.15 116.57 122.11 2kk0 h LYS 93 Ca 0.10 -0.04 -0.04 0.00 -0.85 0.00 0.00 60.65 59.82 2kk0 h LYS 93 Cb 0.19 -0.14 -0.01 0.00 -0.60 0.00 0.00 32.23 31.68 2kk0 h LYS 93 CO -0.21 0.41 -0.21 0.78 -3.45 0.00 0.00 179.45 176.77 2kk0 h GLY 94 N 0.63 0.00 -1.37 5.01 0.00 -0.48 -2.19 103.07 104.68 2kk0 h GLY 94 Ca 0.26 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.59 2kk0 h GLY 94 CO -0.07 0.00 0.00 1.04 0.00 0.00 0.00 176.54 177.51 2kk0 n LEU 95 N -3.54 2.29 -0.98 3.11 4.77 -0.25 -4.91 117.00 117.49 2kk0 n LEU 95 Ca -0.01 -1.00 -0.11 0.00 -0.03 0.00 0.00 56.01 54.86 2kk0 n LEU 95 Cb 0.36 -0.18 -0.04 0.00 -2.33 0.00 0.00 43.42 41.24 2kk0 n LEU 95 CO 0.33 0.50 -0.12 -3.20 -1.33 0.00 0.00 177.39 173.57 2kk0 n ASN 96 N 0.73 -4.16 -4.93 -1.43 4.05 -0.82 -4.98 115.26 103.71 2kk0 n ASN 96 Ca 0.17 0.20 -0.25 0.00 0.45 0.00 0.00 54.58 55.15 2kk0 n ASN 96 Cb 0.42 -2.86 0.01 0.00 1.23 0.00 0.00 39.78 38.58 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 -2.75 3.57 0.25 1.20 1.43 0.36 -4.98 118.68 117.76 2kk0 s LEU 97 Ca 0.00 0.53 -0.30 0.00 -1.03 0.00 0.00 54.13 53.33 2kk0 s LEU 97 Cb 0.00 -3.41 -0.10 0.00 0.03 0.00 0.00 46.19 42.72 2kk0 s LEU 97 CO 0.00 -0.73 1.35 -2.84 0.23 0.00 0.00 176.35 174.36 2kk0 s PRO 98 N -4.68 4.34 0.00 1.29 0.02 -1.26 -4.01 135.00 130.71 2kk0 s PRO 98 Ca 0.49 2.17 0.28 0.00 0.02 0.00 0.00 61.00 63.96 2kk0 s PRO 98 Cb -0.10 -3.14 1.13 0.00 0.02 0.00 0.00 34.50 32.41 2kk0 s PRO 98 CO 0.41 -0.29 1.79 -2.37 -0.33 0.00 0.00 177.00 176.20 2kk0 n THR 99 N 2.13 0.00 -0.46 0.99 5.66 -1.26 -3.73 114.28 117.61 2kk0 n THR 99 Ca 0.05 -0.14 0.08 0.00 -3.05 0.00 0.00 64.05 60.99 2kk0 n THR 99 Cb 0.42 0.19 0.33 0.00 -1.55 0.00 0.00 70.33 69.72 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 -0.48 4.60 -4.60 1.09 2.88 -1.26 -4.90 113.62 110.96 2kk0 n SER 100 Ca 0.17 -2.54 -0.43 0.00 -1.33 0.00 0.00 58.87 54.74 2kk0 n SER 100 Cb 0.30 -0.59 -0.02 0.00 -0.75 0.00 0.00 64.21 63.15 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 -2.06 4.07 0.18 2.46 1.01 -1.24 -4.94 121.20 120.67 2kk0 s ILE 101 Ca 0.46 1.07 -0.19 0.00 0.00 0.00 0.00 60.65 61.99 2kk0 s ILE 101 Cb 0.32 -4.48 0.11 0.00 0.01 0.00 0.00 42.46 38.43 2kk0 s ILE 101 CO 0.19 -0.97 1.63 0.74 0.00 0.00 0.00 174.94 176.53 2kk0 h THR 102 N 6.32 0.37 -0.54 2.92 2.02 -1.90 -2.22 112.91 119.89 2kk0 h THR 102 Ca -0.25 0.00 0.00 0.00 0.77 0.00 0.00 66.41 66.93 2kk0 h THR 102 Cb 1.08 0.37 0.00 0.00 -1.74 0.00 0.00 68.15 67.86 2kk0 h THR 102 CO 1.12 0.00 0.00 -1.54 0.37 0.00 0.00 175.52 175.47 2kk0 n SER 103 N -5.39 5.26 -0.10 4.18 3.41 -1.26 -4.60 113.62 115.12 2kk0 n SER 103 Ca 0.03 -2.84 -0.06 0.00 -0.26 0.00 0.00 58.87 55.74 2kk0 n SER 103 Cb 0.30 -0.64 0.00 0.00 -0.26 0.00 0.00 64.21 63.62 2kk0 n SER 103 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2kk0 h ALA 104 N 3.66 0.25 -0.17 7.33 0.00 -1.77 -0.95 119.26 127.61 2kk0 h ALA 104 Ca 0.00 0.12 0.03 0.00 0.00 0.00 0.00 54.91 55.06 2kk0 h ALA 104 Cb 1.79 0.23 -0.01 0.00 0.00 0.00 0.00 17.79 19.81 2kk0 h ALA 104 CO 0.40 -0.44 0.12 0.00 0.00 0.00 0.00 179.25 179.32 2kk0 h ALA 105 N 1.33 2.04 0.09 0.00 0.00 -1.81 -0.87 119.26 120.04 2kk0 h ALA 105 Ca 0.16 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 55.06 2kk0 h ALA 105 Cb 0.25 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.02 2kk0 h ALA 105 CO -0.33 -0.07 -0.04 0.35 0.00 0.00 0.00 179.25 179.15 2kk0 h PHE 106 N 0.10 -0.11 -0.04 0.00 3.57 -1.53 -3.08 116.94 115.83 2kk0 h PHE 106 Ca 0.07 -0.00 -0.00 0.00 3.53 0.00 0.00 57.97 61.57 2kk0 h PHE 106 Cb 0.17 0.04 -0.00 0.00 2.79 0.00 0.00 35.95 38.95 2kk0 h PHE 106 CO -0.00 0.38 0.02 1.15 -2.23 0.00 0.00 178.31 177.63 2kk0 h THR 107 N -0.91 1.11 -0.61 4.41 2.02 -1.08 -2.99 112.91 114.86 2kk0 h THR 107 Ca -0.01 -0.33 0.04 0.00 0.77 0.00 0.00 66.41 66.88 2kk0 h THR 107 Cb 0.55 1.25 -0.05 0.00 -1.74 0.00 0.00 68.15 68.17 2kk0 h THR 107 CO 0.02 0.09 0.35 -0.07 0.37 0.00 0.00 175.52 176.29 2kk0 h LEU 108 N -0.06 0.55 -0.59 2.58 3.38 -1.33 -0.59 115.31 119.26 2kk0 h LEU 108 Ca 0.01 0.02 0.08 0.00 0.09 0.00 0.00 57.88 58.08 2kk0 h LEU 108 Cb 0.13 -0.10 -0.06 0.00 0.09 0.00 0.00 40.66 40.72 2kk0 h LEU 108 CO -0.00 0.37 0.25 -0.09 0.09 0.00 0.00 178.44 179.07 2kk0 h ARG 109 N 0.68 0.45 -0.07 1.13 2.43 -1.47 0.78 114.38 118.31 2kk0 h ARG 109 Ca 0.26 -0.03 -0.05 0.00 -0.81 0.00 0.00 59.98 59.36 2kk0 h ARG 109 Cb 0.10 -0.10 0.00 0.00 -0.42 0.00 0.00 29.97 29.55 2kk0 h ARG 109 CO -0.14 0.30 -0.14 1.15 -1.51 0.00 0.00 179.97 179.63 2kk0 h THR 110 N 0.47 1.42 -0.04 0.20 2.02 -1.32 -2.79 112.91 112.86 2kk0 h THR 110 Ca 0.28 -1.45 0.01 0.00 0.77 0.00 0.00 66.41 66.02 2kk0 h THR 110 Cb 0.29 2.21 -0.01 0.00 -1.74 0.00 0.00 68.15 68.90 2kk0 h THR 110 CO -0.25 0.41 -0.02 1.56 0.37 0.00 0.00 175.52 177.58 2kk0 h GLN 111 N -0.28 -0.03 -0.96 6.66 1.08 -0.88 -1.89 115.11 118.81 2kk0 h GLN 111 Ca 0.00 0.00 0.07 0.00 -1.45 0.00 0.00 58.65 57.27 2kk0 h GLN 111 Cb 0.72 0.01 -0.07 0.00 -0.05 0.00 0.00 27.48 28.09 2kk0 h GLN 111 CO 0.03 -0.02 0.61 -0.92 -0.95 0.00 0.00 178.83 177.58 2kk0 h TYR 112 N -0.03 1.13 -0.46 2.96 3.20 -0.95 -1.52 116.97 121.29 2kk0 h TYR 112 Ca 0.02 0.03 -0.02 0.00 3.14 0.00 0.00 58.73 61.91 2kk0 h TYR 112 Cb 0.06 -0.37 -0.02 0.00 1.54 0.00 0.00 36.73 37.94 2kk0 h TYR 112 CO -0.12 0.56 0.21 1.98 -1.64 0.00 0.00 178.16 179.15 2kk0 h MET 113 N 1.09 0.64 0.00 1.82 4.05 -1.13 0.25 114.93 121.65 2kk0 h MET 113 Ca 0.42 -0.08 -0.02 0.00 -0.28 0.00 0.00 59.70 59.75 2kk0 h MET 113 Cb 0.21 -0.12 0.00 0.00 -0.80 0.00 0.00 31.60 30.89 2kk0 h MET 113 CO -0.19 0.51 -0.08 0.87 0.23 0.00 0.00 176.91 178.26 2kk0 h LYS 114 N 0.64 0.05 0.00 0.39 1.57 -0.55 -3.36 116.57 115.31 2kk0 h LYS 114 Ca 0.16 -0.06 -0.26 0.00 -1.87 0.00 0.00 60.65 58.63 2kk0 h LYS 114 Cb 0.09 0.02 -0.04 0.00 0.08 0.00 0.00 32.23 32.38 2kk0 h LYS 114 CO -0.02 0.87 -1.47 0.66 -0.57 0.00 0.00 179.45 178.92 2kk0 n TYR 115 N -4.63 0.78 -0.05 -1.35 4.02 -0.66 -4.71 117.16 110.55 2kk0 n TYR 115 Ca -0.10 0.34 0.00 0.00 -0.01 0.00 0.00 57.90 58.13 2kk0 n TYR 115 Cb 0.44 -1.04 -0.16 0.00 -0.02 0.00 0.00 39.34 38.56 2kk0 n TYR 115 CO 0.00 0.00 0.00 1.28 -1.01 0.00 0.00 176.86 177.13 2kk0 n LEU 116 N -4.41 0.00 -0.17 7.72 4.77 -0.28 -4.46 117.00 120.17 2kk0 n LEU 116 Ca -0.35 0.00 -0.02 0.00 -0.03 0.00 0.00 56.01 55.61 2kk0 n LEU 116 Cb 0.69 0.24 0.07 0.00 -2.33 0.00 0.00 43.42 42.10 2kk0 n LEU 116 CO 0.15 0.24 0.96 0.22 -1.33 0.00 0.00 177.39 177.63 2kk0 h TYR 117 N 0.00 0.31 -0.87 -1.77 3.20 -0.74 -0.33 116.97 116.77 2kk0 h TYR 117 Ca -0.27 0.03 0.20 0.00 3.14 0.00 0.00 58.73 61.83 2kk0 h TYR 117 Cb 1.58 -0.06 -0.12 0.00 1.54 0.00 0.00 36.73 39.68 2kk0 h TYR 117 CO 0.00 0.08 0.38 -1.35 -1.64 0.00 0.00 178.16 175.63 2kk0 h PRO 118 N 0.35 0.41 -0.17 1.82 0.11 -1.78 -1.72 132.00 131.03 2kk0 h PRO 118 Ca 0.26 -0.02 -0.15 0.00 0.11 0.00 0.00 66.00 66.19 2kk0 h PRO 118 Cb 0.29 -0.09 0.00 0.00 0.11 0.00 0.00 31.00 31.32 2kk0 h PRO 118 CO -0.27 0.27 -0.49 -0.92 -0.21 0.00 0.00 178.00 176.38 2kk0 h TYR 119 N 0.43 0.82 0.62 0.65 5.03 -1.47 -2.37 116.97 120.67 2kk0 h TYR 119 Ca 0.52 -0.33 -0.02 0.00 2.58 0.00 0.00 58.73 61.49 2kk0 h TYR 119 Cb 0.94 -0.14 -0.01 0.00 1.55 0.00 0.00 36.73 39.08 2kk0 h TYR 119 CO -0.14 1.11 -0.43 1.49 -1.32 0.00 0.00 178.16 178.87 2kk0 h GLU 120 N 0.29 -0.97 0.00 1.82 4.81 -0.49 -1.41 114.58 118.63 2kk0 h GLU 120 Ca -0.02 0.07 -0.04 0.00 -0.13 0.00 0.00 59.36 59.24 2kk0 h GLU 120 Cb 1.12 0.22 -0.01 0.00 0.63 0.00 0.00 28.75 30.71 2kk0 h GLU 120 CO 0.11 -0.64 -0.18 0.00 -0.73 0.00 0.00 179.01 177.56 2kk0 h GLU 122 N 0.00 -0.50 0.05 0.00 4.57 -1.16 -3.35 114.58 114.20 2kk0 h GLU 122 Ca -0.00 0.03 -0.27 0.00 -1.18 0.00 0.00 59.36 57.95 2kk0 h GLU 122 Cb 0.34 0.11 -0.02 0.00 -0.16 0.00 0.00 28.75 29.02 2kk0 h GLU 122 CO 0.02 -0.22 -1.36 0.87 -1.18 0.00 0.00 179.01 177.15 2kk0 h LYS 123 N -0.73 0.11 -4.90 1.92 1.79 -1.06 -3.47 116.57 110.24 2kk0 h LYS 123 Ca -0.05 -0.19 -0.38 0.00 -2.18 0.00 0.00 60.65 57.85 2kk0 h LYS 123 Cb 0.51 0.07 -0.25 0.00 -1.58 0.00 0.00 32.23 30.98 2kk0 h LYS 123 CO 0.09 0.95 -0.77 1.03 -1.08 0.00 0.00 179.45 179.67 2kk0 s ARG 124 N -2.65 0.73 -0.37 3.15 1.81 0.81 -5.04 118.95 117.38 2kk0 s ARG 124 Ca -0.04 -0.60 -0.01 0.00 -1.72 0.00 0.00 55.73 53.35 2kk0 s ARG 124 Cb 0.08 -0.67 0.22 0.00 -0.45 0.00 0.00 34.95 34.13 2kk0 s ARG 124 CO 0.84 0.17 2.10 0.41 -0.68 0.00 0.00 175.30 178.14 2kk0 n GLY 125 N 2.11 4.33 0.17 -3.53 0.00 -1.26 -3.68 105.19 103.32 2kk0 n GLY 125 Ca -0.18 -1.32 -0.12 0.00 0.00 0.00 0.00 46.02 44.41 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 2.62 0.52 -8.49 0.99 3.38 -1.87 -3.46 115.31 109.00 2kk0 h LEU 126 Ca 0.34 -0.36 -0.22 0.00 0.09 0.00 0.00 57.88 57.73 2kk0 h LEU 126 Cb 0.88 -0.14 -0.15 0.00 0.09 0.00 0.00 40.66 41.34 2kk0 h LEU 126 CO 0.87 0.75 -0.67 -0.44 0.09 0.00 0.00 178.44 179.04 2kk0 s SER 127 N -6.10 0.85 0.09 -0.43 0.01 -1.26 -4.80 113.70 102.06 2kk0 s SER 127 Ca -0.13 -1.12 0.04 0.00 1.31 0.00 0.00 55.95 56.05 2kk0 s SER 127 Cb 0.08 0.17 -0.03 0.00 0.21 0.00 0.00 66.02 66.45 2kk0 s SER 127 CO 0.77 -0.59 -0.11 0.20 0.41 0.00 0.00 173.24 173.91 2kk0 s ASN 128 N -3.07 1.53 0.40 2.44 0.01 -1.26 -4.76 114.94 110.23 2kk0 s ASN 128 Ca 0.19 -0.74 0.08 0.00 -0.71 0.00 0.00 52.86 51.68 2kk0 s ASN 128 Cb 0.07 -0.01 0.84 0.00 0.41 0.00 0.00 41.25 42.56 2kk0 s ASN 128 CO -0.01 -0.19 2.01 1.55 -1.51 0.00 0.00 177.10 178.95 2kk0 h PRO 129 N 3.81 0.44 0.83 -0.60 0.13 -2.02 0.02 132.00 134.62 2kk0 h PRO 129 Ca -0.38 -0.05 -0.04 0.00 -0.87 0.00 0.00 66.00 64.66 2kk0 h PRO 129 Cb 1.19 -0.09 0.00 0.00 0.13 0.00 0.00 31.00 32.23 2kk0 h PRO 129 CO 0.48 0.36 -0.47 -0.91 -0.23 0.00 0.00 178.00 177.23 2kk0 h ASN 130 N 0.44 -1.17 0.09 1.44 2.35 -2.02 -2.78 115.58 113.93 2kk0 h ASN 130 Ca 0.11 0.06 -0.07 0.00 -0.55 0.00 0.00 56.30 55.85 2kk0 h ASN 130 Cb 0.08 0.33 -0.01 0.00 0.05 0.00 0.00 38.32 38.77 2kk0 h ASN 130 CO -0.01 -0.75 -0.22 1.05 -1.65 0.00 0.00 177.43 175.85 2kk0 h GLU 131 N -1.21 0.23 -0.74 0.81 4.11 -1.97 -2.98 114.58 112.84 2kk0 h GLU 131 Ca -0.11 -0.07 0.14 0.00 0.07 0.00 0.00 59.36 59.39 2kk0 h GLU 131 Cb 0.96 -0.02 -0.10 0.00 0.50 0.00 0.00 28.75 30.09 2kk0 h GLU 131 CO 0.14 0.45 0.27 1.25 0.07 0.00 0.00 179.01 181.19 2kk0 h LEU 132 N 0.21 0.23 -0.69 3.06 5.85 -0.85 -1.06 115.31 122.07 2kk0 h LEU 132 Ca 0.04 0.11 0.09 0.00 0.84 0.00 0.00 57.88 58.96 2kk0 h LEU 132 Cb 0.51 0.10 -0.07 0.00 0.37 0.00 0.00 40.66 41.57 2kk0 h LEU 132 CO 0.03 0.08 0.33 -0.61 -0.34 0.00 0.00 178.44 177.94 2kk0 h GLN 133 N 0.41 0.55 -0.61 1.25 5.75 -1.33 -1.02 115.11 120.11 2kk0 h GLN 133 Ca 0.40 -0.03 -0.10 0.00 -0.15 0.00 0.00 58.65 58.78 2kk0 h GLN 133 Cb 0.62 -0.12 -0.02 0.00 1.07 0.00 0.00 27.48 29.02 2kk0 h GLN 133 CO -0.41 0.37 0.01 0.00 -2.65 0.00 0.00 178.83 176.15 2kk0 h ALA 134 N 1.42 0.83 0.41 3.38 0.00 -1.35 -2.65 119.26 121.30 2kk0 h ALA 134 Ca 0.34 -0.31 -0.02 0.00 0.00 0.00 0.00 54.91 54.92 2kk0 h ALA 134 Cb 0.36 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 17.92 2kk0 h ALA 134 CO -0.27 0.66 -0.20 0.00 0.00 0.00 0.00 179.25 179.44 2kk0 h ALA 135 N 0.99 -0.55 -0.06 0.00 0.00 -0.60 -2.62 119.26 116.42 2kk0 h ALA 135 Ca 0.18 -0.13 0.01 0.00 0.00 0.00 0.00 54.91 54.97 2kk0 h ALA 135 Cb 0.55 0.21 -0.01 0.00 0.00 0.00 0.00 17.79 18.54 2kk0 h ALA 135 CO 0.03 -0.80 -0.02 0.82 0.00 0.00 0.00 179.25 179.28 2kk0 h ILE 136 N -0.57 0.93 -0.79 0.00 2.04 -1.22 -2.47 117.51 115.43 2kk0 h ILE 136 Ca -0.06 0.00 0.05 0.00 1.00 0.00 0.00 64.86 65.85 2kk0 h ILE 136 Cb 0.44 0.93 -0.05 0.00 -0.74 0.00 0.00 36.82 37.40 2kk0 h ILE 136 CO 0.09 0.00 0.52 -0.78 0.00 0.00 0.00 178.15 177.98 2kk0 h ASP 137 N -0.01 0.80 -0.77 1.72 3.58 -1.52 0.42 116.42 120.65 2kk0 h ASP 137 Ca 0.03 -0.00 0.05 0.00 0.42 0.00 0.00 57.03 57.52 2kk0 h ASP 137 Cb 0.05 -0.18 -0.05 0.00 1.72 0.00 0.00 39.33 40.88 2kk0 h ASP 137 CO -0.06 0.54 0.51 0.28 -2.88 0.00 0.00 179.24 177.62 2kk0 h SER 138 N 0.92 0.77 -0.05 2.28 0.02 -1.05 -1.55 113.55 114.89 2kk0 h SER 138 Ca 0.32 -0.00 -0.19 0.00 -0.84 0.00 0.00 61.79 61.08 2kk0 h SER 138 Cb 0.12 -0.17 0.00 0.00 0.14 0.00 0.00 62.40 62.49 2kk0 h SER 138 CO -0.10 0.52 -0.65 0.78 -1.14 0.00 0.00 176.83 176.23 2kk0 h ASN 139 N 0.89 0.77 0.05 3.07 -0.26 -0.65 -3.23 115.58 116.22 2kk0 h ASN 139 Ca 0.32 -0.46 -0.01 0.00 -0.56 0.00 0.00 56.30 55.59 2kk0 h ASN 139 Cb 0.14 -0.22 -0.00 0.00 -1.06 0.00 0.00 38.32 37.18 2kk0 h ASN 139 CO -0.10 1.22 -0.04 0.03 -1.06 0.00 0.00 177.43 177.48 2kk0 h ARG 140 N 0.49 0.00 0.00 0.81 2.47 -0.11 -2.10 114.38 115.95 2kk0 h ARG 140 Ca -0.02 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.70 2kk0 h ARG 140 Cb 1.24 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 29.56 2kk0 h ARG 140 CO 0.13 0.04 0.00 -0.09 0.56 0.00 0.00 179.97 180.61 2kk0 h ARG 141 N 0.00 0.00 -6.28 0.04 2.43 -1.42 -3.44 114.38 105.71 2kk0 h ARG 141 Ca -0.00 0.00 -0.56 0.00 -0.81 0.00 0.00 59.98 58.61 2kk0 h ARG 141 Cb 0.07 0.00 -0.03 0.00 -0.42 0.00 0.00 29.97 29.59 2kk0 h ARG 141 CO 0.00 0.00 1.04 -1.21 -1.51 0.00 0.00 179.97 178.30 2kk0 s GLU 142 N -3.34 3.94 0.00 0.20 2.02 -0.79 -3.55 118.70 117.18 2kk0 s GLU 142 Ca 0.04 1.59 0.00 0.00 0.02 0.00 0.00 54.97 56.62 2kk0 s GLU 142 Cb 0.09 -3.94 0.00 0.00 0.10 0.00 0.00 34.13 30.38 2kk0 s GLU 142 CO 0.41 -1.10 0.00 0.41 0.02 0.00 0.00 175.26 175.00 2kk0 n GLY 143 N 4.33 1.11 1.08 -1.39 0.00 -1.26 -3.27 105.19 105.79 2kk0 n GLY 143 Ca 0.17 -0.21 -0.09 0.00 0.00 0.00 0.00 46.02 45.89 2kk0 n GLY 143 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2kk0 n ARG 144 N -0.34 1.54 0.00 1.61 5.12 -1.23 -4.67 116.66 118.69 2kk0 n ARG 144 Ca 0.00 -1.07 0.14 0.00 -1.93 0.00 0.00 57.85 54.99 2kk0 n ARG 144 Cb 0.14 0.25 0.45 0.00 -1.16 0.00 0.00 32.46 32.14 2kk0 n ARG 144 CO 0.00 0.00 0.00 2.89 -1.93 0.00 0.00 177.63 178.59