#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 -0.80 2.99 3.03 0.00 -1.26 -4.91 105.19 104.24 2kk0 n GLY 2 Ca 0.00 -0.64 -0.40 0.00 0.00 0.00 0.00 46.02 44.98 2kk0 n GLY 2 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 173.32 174.89 2kk0 n HIS 3 N 0.09 1.95 0.97 1.61 -0.00 -1.26 -4.61 115.22 113.97 2kk0 n HIS 3 Ca 0.00 -1.94 0.11 0.00 0.46 0.00 0.00 57.72 56.35 2kk0 n HIS 3 Cb 0.00 -1.78 0.14 0.00 -0.12 0.00 0.00 29.99 28.22 2kk0 n HIS 3 CO 0.00 0.00 0.00 -2.39 0.46 0.00 0.00 176.34 174.41 2kk0 n HIS 4 N 6.88 0.02 0.29 1.57 -0.00 -1.26 -4.03 115.22 118.69 2kk0 n HIS 4 Ca 0.49 0.01 0.18 0.00 -0.00 0.00 0.00 57.72 58.40 2kk0 n HIS 4 Cb 0.36 -0.20 0.91 0.00 -0.00 0.00 0.00 29.99 31.07 2kk0 n HIS 4 CO 0.00 0.00 0.00 1.25 -0.00 0.00 0.00 176.34 177.59 2kk0 h HIS 5 N 0.00 0.00 -0.88 -1.40 6.17 -2.02 -3.38 115.15 113.64 2kk0 h HIS 5 Ca 0.00 0.00 0.14 0.00 0.71 0.00 0.00 60.37 61.22 2kk0 h HIS 5 Cb 0.51 0.00 -0.21 0.00 2.52 0.00 0.00 27.41 30.23 2kk0 h HIS 5 CO 0.00 0.00 -0.10 -1.58 0.71 0.00 0.00 177.93 176.96 2kk0 s HIS 6 N -3.84 -1.19 0.48 5.26 5.04 -1.26 -5.16 115.29 114.62 2kk0 s HIS 6 Ca -0.02 1.38 -0.24 0.00 -1.54 0.00 0.00 55.06 54.64 2kk0 s HIS 6 Cb 0.10 0.46 -0.07 0.00 0.04 0.00 0.00 32.58 33.11 2kk0 s HIS 6 CO 0.38 -0.64 1.31 -1.01 -2.34 0.00 0.00 174.74 172.44 2kk0 s HIS 7 N 2.86 2.58 -0.50 3.88 3.76 -1.26 -4.86 115.29 121.75 2kk0 s HIS 7 Ca 0.10 1.40 -0.27 0.00 -0.15 0.00 0.00 55.06 56.15 2kk0 s HIS 7 Cb -0.13 -3.69 -0.03 0.00 1.11 0.00 0.00 32.58 29.84 2kk0 s HIS 7 CO -0.18 -2.40 2.00 -3.38 -0.85 0.00 0.00 174.74 169.94 2kk0 s HIS 8 N -1.33 1.53 -0.19 1.40 0.00 -1.26 -4.92 115.29 110.52 2kk0 s HIS 8 Ca 0.64 0.92 -0.13 0.00 -3.00 0.00 0.00 55.06 53.50 2kk0 s HIS 8 Cb -0.38 -3.97 0.06 0.00 -4.00 0.00 0.00 32.58 24.29 2kk0 s HIS 8 CO 0.47 -2.60 0.47 -1.54 -1.00 0.00 0.00 174.74 170.53 2kk0 s SER 9 N 8.63 -0.56 -0.59 7.38 1.04 -1.26 -5.11 113.70 123.23 2kk0 s SER 9 Ca 0.79 0.99 -0.27 0.00 0.48 0.00 0.00 55.95 57.94 2kk0 s SER 9 Cb -0.17 0.92 0.00 0.00 0.10 0.00 0.00 66.02 66.87 2kk0 s SER 9 CO 0.26 -0.19 1.58 -2.28 0.98 0.00 0.00 173.24 173.58 2kk0 s HIS 10 N 1.00 2.03 0.68 5.02 2.46 -1.26 -5.00 115.29 120.22 2kk0 s HIS 10 Ca -0.06 0.51 -0.06 0.00 0.47 0.00 0.00 55.06 55.91 2kk0 s HIS 10 Cb -0.06 -4.31 0.05 0.00 -0.13 0.00 0.00 32.58 28.13 2kk0 s HIS 10 CO -0.09 -2.19 0.99 -1.64 -2.47 0.00 0.00 174.74 169.34 2kk0 s MET 11 N 6.07 2.38 0.13 2.88 1.00 -1.26 -5.01 119.30 125.50 2kk0 s MET 11 Ca 0.57 -0.19 -0.32 0.00 0.00 0.00 0.00 55.69 55.75 2kk0 s MET 11 Cb -0.12 -2.20 -0.10 0.00 0.00 0.00 0.00 34.83 32.42 2kk0 s MET 11 CO 0.23 -1.10 1.56 -1.35 0.00 0.00 0.00 175.02 174.35 2kk0 h PRO 12 N -0.49 -0.44 0.00 2.03 0.11 -1.97 -3.44 132.00 127.81 2kk0 h PRO 12 Ca -0.45 0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.69 2kk0 h PRO 12 Cb 1.30 0.10 0.00 0.00 0.11 0.00 0.00 31.00 32.51 2kk0 h PRO 12 CO 0.60 -0.29 0.00 -0.25 -0.21 0.00 0.00 178.00 177.85 2kk0 n ASP 13 N -5.41 0.00 0.23 -2.05 9.92 -1.26 -3.46 116.55 114.52 2kk0 n ASP 13 Ca -0.04 0.00 0.06 0.00 -0.53 0.00 0.00 54.79 54.28 2kk0 n ASP 13 Cb 0.36 0.00 0.51 0.00 -0.64 0.00 0.00 41.12 41.35 2kk0 n ASP 13 CO 0.00 0.00 0.00 -0.74 0.13 0.00 0.00 177.20 176.59 2kk0 h HIS 14 N 0.00 0.00 0.00 1.24 2.76 -1.96 -3.44 115.15 113.75 2kk0 h HIS 14 Ca 0.00 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.17 2kk0 h HIS 14 Cb 0.00 0.00 0.00 0.00 1.55 0.00 0.00 27.41 28.96 2kk0 h HIS 14 CO 0.00 0.17 0.00 0.41 -1.30 0.00 0.00 177.93 177.21 2kk0 n GLY 15 N -1.06 0.91 3.54 5.26 0.00 -1.22 -4.85 105.19 107.78 2kk0 n GLY 15 Ca -0.02 -0.02 -0.38 0.00 0.00 0.00 0.00 46.02 45.59 2kk0 n GLY 15 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 2kk0 n ASP 16 N 2.33 2.22 -0.04 1.61 -0.08 -1.26 -4.81 116.55 116.51 2kk0 n ASP 16 Ca 0.00 -0.29 -0.03 0.00 -1.51 0.00 0.00 54.79 52.97 2kk0 n ASP 16 Cb 0.00 -1.49 -0.01 0.00 2.34 0.00 0.00 41.12 41.96 2kk0 n ASP 16 CO 0.00 0.00 0.00 -0.50 0.12 0.00 0.00 177.20 176.82 2kk0 h TRP 17 N 17.78 0.00 -1.62 -0.67 4.06 -1.98 -3.48 115.95 130.03 2kk0 h TRP 17 Ca -0.24 0.00 -0.45 0.00 2.06 0.00 0.00 58.89 60.26 2kk0 h TRP 17 Cb 1.27 0.00 0.04 0.00 -1.00 0.00 0.00 29.16 29.47 2kk0 h TRP 17 CO 0.97 0.00 -0.13 -0.08 -3.56 0.00 0.00 178.44 175.64 2kk0 s THR 18 N -1.74 2.63 -0.55 1.49 -1.32 -1.26 -5.00 115.64 109.89 2kk0 s THR 18 Ca -0.08 -0.87 -0.26 0.00 -1.21 0.00 0.00 61.69 59.26 2kk0 s THR 18 Cb 0.01 -2.75 -0.09 0.00 -1.51 0.00 0.00 72.50 68.16 2kk0 s THR 18 CO 0.12 0.00 2.44 0.00 -2.21 0.00 0.00 174.62 174.97 2kk0 n TYR 19 N -2.17 1.34 -2.65 9.09 9.36 -1.26 -4.93 117.16 125.93 2kk0 n TYR 19 Ca 0.11 0.13 -0.22 0.00 3.32 0.00 0.00 57.90 61.24 2kk0 n TYR 19 Cb 0.60 -2.61 0.06 0.00 -0.63 0.00 0.00 39.34 36.77 2kk0 n TYR 19 CO 0.00 0.00 0.00 -1.21 0.22 0.00 0.00 176.86 175.87 2kk0 s GLU 20 N 8.38 2.20 0.00 2.98 0.41 -1.26 -5.14 118.70 126.27 2kk0 s GLU 20 Ca 1.01 -0.98 0.00 0.00 -0.41 0.00 0.00 54.97 54.59 2kk0 s GLU 20 Cb -0.26 -2.45 0.00 0.00 -1.78 0.00 0.00 34.13 29.65 2kk0 s GLU 20 CO 0.27 -0.99 0.00 0.39 -0.49 0.00 0.00 175.26 174.44 2kk0 n GLU 21 N -2.51 0.88 -1.85 1.61 1.02 -1.26 -4.79 120.64 113.74 2kk0 n GLU 21 Ca 0.11 0.00 -0.42 0.00 -0.02 0.00 0.00 57.16 56.83 2kk0 n GLU 21 Cb 0.60 0.00 -0.03 0.00 -0.02 0.00 0.00 31.44 31.99 2kk0 n GLU 21 CO 0.00 0.00 0.00 1.14 1.18 0.00 0.00 177.13 179.45 2kk0 s GLN 22 N -1.55 4.18 0.46 3.49 1.03 -0.97 -4.58 119.66 121.72 2kk0 s GLN 22 Ca 0.00 2.46 0.06 0.00 0.04 0.00 0.00 55.36 57.92 2kk0 s GLN 22 Cb 0.00 -3.17 -0.03 0.00 0.03 0.00 0.00 33.01 29.84 2kk0 s GLN 22 CO 0.00 -0.68 0.19 -0.59 -2.54 0.00 0.00 175.29 171.67 2kk0 s PHE 23 N 1.32 2.28 0.17 9.60 -0.12 -1.26 -5.05 117.98 124.93 2kk0 s PHE 23 Ca 0.73 -0.70 0.29 0.00 -0.05 0.00 0.00 56.93 57.20 2kk0 s PHE 23 Cb -0.46 -1.89 1.23 0.00 -0.63 0.00 0.00 43.02 41.27 2kk0 s PHE 23 CO 0.32 0.07 1.94 -0.22 -0.05 0.00 0.00 175.22 177.28 2kk0 h LYS 24 N 1.29 0.00 -1.00 1.99 1.63 -2.03 -3.28 116.57 115.17 2kk0 h LYS 24 Ca -0.42 0.00 0.22 0.00 -0.85 0.00 0.00 60.65 59.60 2kk0 h LYS 24 Cb 1.27 0.00 -0.10 0.00 -0.60 0.00 0.00 32.23 32.80 2kk0 h LYS 24 CO 0.68 0.11 0.62 0.37 -3.45 0.00 0.00 179.45 177.79 2kk0 h GLN 25 N 0.00 0.55 -0.95 1.90 5.75 -1.96 0.11 115.11 120.51 2kk0 h GLN 25 Ca -0.00 -0.03 0.07 0.00 -0.15 0.00 0.00 58.65 58.54 2kk0 h GLN 25 Cb 0.57 -0.12 -0.06 0.00 1.07 0.00 0.00 27.48 28.93 2kk0 h GLN 25 CO 0.01 0.37 0.61 -0.07 -2.65 0.00 0.00 178.83 177.10 2kk0 h LEU 26 N 0.57 0.94 -0.36 -2.39 3.38 -1.96 -1.33 115.31 114.15 2kk0 h LEU 26 Ca 0.57 0.01 -0.18 0.00 0.09 0.00 0.00 57.88 58.38 2kk0 h LEU 26 Cb 1.17 -0.19 -0.00 0.00 0.09 0.00 0.00 40.66 41.73 2kk0 h LEU 26 CO -0.33 0.59 -0.56 1.88 0.09 0.00 0.00 178.44 180.11 2kk0 h TYR 27 N 1.06 0.97 -0.27 1.13 -1.99 -1.06 -3.19 116.97 113.63 2kk0 h TYR 27 Ca 0.42 -0.35 0.00 0.00 2.00 0.00 0.00 58.73 60.80 2kk0 h TYR 27 Cb 0.24 -0.18 0.00 0.00 2.00 0.00 0.00 36.73 38.79 2kk0 h TYR 27 CO -0.00 1.15 0.00 0.39 -0.00 0.00 0.00 178.16 179.70 2kk0 n GLU 28 N -3.99 1.76 0.26 4.88 1.02 -0.75 -3.14 120.64 120.68 2kk0 n GLU 28 Ca -0.04 -1.02 -0.16 0.00 -0.02 0.00 0.00 57.16 55.93 2kk0 n GLU 28 Cb 0.63 -1.30 -0.08 0.00 -0.02 0.00 0.00 31.44 30.66 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 1.58 -0.52 -0.00 -4.62 3.38 -1.26 -3.36 115.31 110.51 2kk0 h LEU 29 Ca 0.00 -0.02 0.00 0.00 0.09 0.00 0.00 57.88 57.95 2kk0 h LEU 29 Cb 0.48 0.13 0.00 0.00 0.09 0.00 0.00 40.66 41.36 2kk0 h LEU 29 CO 0.03 -0.32 -0.10 0.47 0.09 0.00 0.00 178.44 178.60 2kk0 n ASP 30 N -5.33 0.11 -2.33 -0.43 9.92 -1.26 -5.04 116.55 112.20 2kk0 n ASP 30 Ca -0.11 -0.55 -0.15 0.00 -0.53 0.00 0.00 54.79 53.44 2kk0 n ASP 30 Cb 0.27 1.00 0.04 0.00 -0.64 0.00 0.00 41.12 41.79 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 1.05 -0.07 3.75 0.44 0.00 -1.19 -5.00 105.19 104.17 2kk0 n GLY 31 Ca 0.00 -0.12 -0.40 0.00 0.00 0.00 0.00 46.02 45.51 2kk0 n GLY 31 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2kk0 s ASP 32 N -3.02 7.44 0.00 1.61 1.01 -1.26 -4.93 116.67 117.51 2kk0 s ASP 32 Ca 0.30 2.10 0.12 0.00 0.71 0.00 0.00 52.55 55.78 2kk0 s ASP 32 Cb -0.13 -2.62 0.57 0.00 1.01 0.00 0.00 42.92 41.75 2kk0 s ASP 32 CO 0.37 -0.02 1.34 -0.81 0.21 0.00 0.00 175.17 176.26 2kk0 n PRO 33 N 1.51 0.09 -0.02 8.23 -0.04 -1.26 -2.24 135.00 141.27 2kk0 n PRO 33 Ca -0.01 0.23 0.09 0.00 -0.04 0.00 0.00 63.50 63.77 2kk0 n PRO 33 Cb 0.46 -1.50 -0.16 0.00 -0.04 0.00 0.00 33.50 32.26 2kk0 n PRO 33 CO 0.00 0.00 0.00 1.63 -0.04 0.00 0.00 175.50 177.09 2kk0 n LYS 34 N -1.39 0.65 -0.21 0.54 4.76 -1.26 -4.62 118.16 116.63 2kk0 n LYS 34 Ca 0.04 -0.18 -0.07 0.00 -2.87 0.00 0.00 58.31 55.24 2kk0 n LYS 34 Cb 0.12 -1.50 0.03 0.00 -1.84 0.00 0.00 35.03 31.84 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 0.88 -0.87 1.97 2.43 -1.83 -2.11 114.38 114.86 2kk0 h ARG 35 Ca -0.05 -0.15 0.03 0.00 -0.81 0.00 0.00 59.98 59.00 2kk0 h ARG 35 Cb 1.08 -0.15 -0.05 0.00 -0.42 0.00 0.00 29.97 30.43 2kk0 h ARG 35 CO 0.00 0.74 0.56 1.57 -1.51 0.00 0.00 179.97 181.34 2kk0 h LYS 36 N 0.82 1.07 -0.57 0.20 -0.00 -1.82 -0.10 116.57 116.17 2kk0 h LYS 36 Ca 0.20 -0.06 -0.07 0.00 -0.00 0.00 0.00 60.65 60.71 2kk0 h LYS 36 Cb 0.18 -0.24 -0.02 0.00 -0.00 0.00 0.00 32.23 32.15 2kk0 h LYS 36 CO -0.02 0.71 0.07 0.93 -0.00 0.00 0.00 179.45 181.13 2kk0 h GLU 37 N 1.10 0.94 0.54 0.07 5.08 -1.71 0.14 114.58 120.74 2kk0 h GLU 37 Ca 0.34 -0.24 -0.03 0.00 -1.00 0.00 0.00 59.36 58.43 2kk0 h GLU 37 Cb -0.01 -0.11 0.01 0.00 0.50 0.00 0.00 28.75 29.13 2kk0 h GLU 37 CO -0.11 0.89 -0.26 0.35 -1.00 0.00 0.00 179.01 178.88 2kk0 h PHE 38 N 0.88 -0.67 -0.67 4.33 3.04 -0.96 -2.81 116.94 120.08 2kk0 h PHE 38 Ca 0.18 -0.02 -0.02 0.00 3.98 0.00 0.00 57.97 62.09 2kk0 h PHE 38 Cb 0.42 0.22 -0.03 0.00 2.56 0.00 0.00 35.95 39.13 2kk0 h PHE 38 CO 0.03 -0.35 0.35 -0.07 -2.02 0.00 0.00 178.31 176.25 2kk0 h LEU 39 N -0.94 0.85 0.10 0.59 3.38 -0.91 -0.18 115.31 118.19 2kk0 h LEU 39 Ca -0.07 -0.11 -0.00 0.00 0.09 0.00 0.00 57.88 57.79 2kk0 h LEU 39 Cb 0.63 -0.22 -0.00 0.00 0.09 0.00 0.00 40.66 41.16 2kk0 h LEU 39 CO 0.12 0.72 -0.07 -0.78 0.09 0.00 0.00 178.44 178.52 2kk0 h ASP 40 N 0.92 -0.17 -0.56 -0.43 3.58 -0.81 0.14 116.42 119.09 2kk0 h ASP 40 Ca 0.23 0.01 -0.09 0.00 0.42 0.00 0.00 57.03 57.61 2kk0 h ASP 40 Cb 0.07 0.06 -0.02 0.00 1.72 0.00 0.00 39.33 41.15 2kk0 h ASP 40 CO -0.03 -0.11 0.01 -0.78 -2.88 0.00 0.00 179.24 175.44 2kk0 h ASP 41 N -0.17 0.98 0.30 2.28 3.58 -1.40 -1.31 116.42 120.68 2kk0 h ASP 41 Ca -0.01 -0.26 0.00 0.00 0.42 0.00 0.00 57.03 57.18 2kk0 h ASP 41 Cb 0.15 -0.26 -0.03 0.00 1.72 0.00 0.00 39.33 40.90 2kk0 h ASP 41 CO 0.00 1.02 -0.48 0.25 -2.88 0.00 0.00 179.24 177.16 2kk0 h LEU 42 N 0.92 -1.37 -0.14 2.28 5.85 -0.76 0.35 115.31 122.45 2kk0 h LEU 42 Ca 0.17 0.13 0.01 0.00 0.84 0.00 0.00 57.88 59.03 2kk0 h LEU 42 Cb 0.52 0.48 -0.02 0.00 0.37 0.00 0.00 40.66 42.02 2kk0 h LEU 42 CO 0.03 -0.59 0.04 -0.26 -0.34 0.00 0.00 178.44 177.32 2kk0 h PHE 43 N -0.84 0.07 -0.28 1.25 0.04 -0.90 -2.27 116.94 114.01 2kk0 h PHE 43 Ca -0.02 0.01 0.02 0.00 2.80 0.00 0.00 57.97 60.77 2kk0 h PHE 43 Cb 0.78 -0.01 -0.02 0.00 2.20 0.00 0.00 35.95 38.90 2kk0 h PHE 43 CO -0.33 0.04 0.14 0.77 -0.60 0.00 0.00 178.31 178.33 2kk0 h SER 44 N 0.11 0.20 0.94 2.17 0.02 -1.15 -0.24 113.55 115.60 2kk0 h SER 44 Ca 0.06 0.01 -0.05 0.00 -0.84 0.00 0.00 61.79 60.98 2kk0 h SER 44 Cb 0.04 -0.03 0.01 0.00 0.14 0.00 0.00 62.40 62.56 2kk0 h SER 44 CO -0.07 0.15 -0.45 0.15 -1.14 0.00 0.00 176.83 175.48 2kk0 h PHE 45 N 0.29 -1.16 -0.67 3.45 3.57 -0.81 -2.40 116.94 119.20 2kk0 h PHE 45 Ca 0.11 -0.03 -0.01 0.00 3.53 0.00 0.00 57.97 61.58 2kk0 h PHE 45 Cb 0.04 0.39 -0.03 0.00 2.79 0.00 0.00 35.95 39.13 2kk0 h PHE 45 CO -0.10 -0.72 0.38 0.00 -2.23 0.00 0.00 178.31 175.64 2kk0 h MET 46 N -1.28 0.91 0.24 1.11 -0.00 -1.40 -2.71 114.93 111.81 2kk0 h MET 46 Ca -0.13 -0.09 -0.01 0.00 -0.00 0.00 0.00 59.70 59.48 2kk0 h MET 46 Cb 0.96 -0.19 -0.00 0.00 -0.00 0.00 0.00 31.60 32.37 2kk0 h MET 46 CO 0.21 0.66 -0.15 0.37 -0.00 0.00 0.00 176.91 178.00 2kk0 h GLN 47 N 0.93 -0.36 0.00 -0.10 4.15 -0.97 0.62 115.11 119.38 2kk0 h GLN 47 Ca 0.24 0.02 -0.04 0.00 0.77 0.00 0.00 58.65 59.64 2kk0 h GLN 47 Cb -0.00 0.08 -0.01 0.00 0.21 0.00 0.00 27.48 27.76 2kk0 h GLN 47 CO -0.04 -0.24 -0.21 0.87 -1.93 0.00 0.00 178.83 177.28 2kk0 h LYS 48 N -0.37 0.00 -0.01 1.69 1.57 -1.21 -1.82 116.57 116.43 2kk0 h LYS 48 Ca -0.02 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.76 2kk0 h LYS 48 Cb 0.31 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.62 2kk0 h LYS 48 CO 0.03 0.21 -0.10 2.89 -0.57 0.00 0.00 179.45 181.90 2kk0 n ARG 49 N -3.66 0.84 0.00 3.15 1.85 -1.04 -4.91 116.66 112.89 2kk0 n ARG 49 Ca -0.01 -0.32 0.00 0.00 -1.00 0.00 0.00 57.85 56.51 2kk0 n ARG 49 Cb 0.33 -1.49 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 1.25 1.76 3.11 2.89 0.00 -0.68 -5.10 105.19 108.42 2kk0 n GLY 50 Ca 0.16 0.00 0.01 0.00 0.00 0.00 0.00 46.02 46.18 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 -0.88 0.49 2.61 -1.32 0.19 -5.01 115.64 109.71 2kk0 s THR 51 Ca 0.00 -0.07 -0.04 0.00 -1.21 0.00 0.00 61.69 60.36 2kk0 s THR 51 Cb 0.00 0.00 -0.02 0.00 -1.51 0.00 0.00 72.50 70.97 2kk0 s THR 51 CO 0.00 0.00 0.78 -2.16 -2.21 0.00 0.00 174.62 171.03 2kk0 s PRO 52 N 1.79 3.37 -0.99 7.08 0.04 -1.26 -3.11 135.00 141.92 2kk0 s PRO 52 Ca 0.17 0.06 -0.21 0.00 0.04 0.00 0.00 61.00 61.06 2kk0 s PRO 52 Cb -0.03 -2.39 0.09 0.00 0.04 0.00 0.00 34.50 32.21 2kk0 s PRO 52 CO -0.08 -0.28 1.32 0.08 0.04 0.00 0.00 177.00 178.08 2kk0 s VAL 53 N -2.74 4.29 0.06 -0.36 1.01 -1.26 -4.89 120.40 116.50 2kk0 s VAL 53 Ca 0.48 -1.16 -0.36 0.00 0.00 0.00 0.00 61.98 60.93 2kk0 s VAL 53 Cb -0.10 -4.94 -0.20 0.00 0.00 0.00 0.00 36.38 31.14 2kk0 s VAL 53 CO 0.44 -1.75 1.52 -1.13 0.00 0.00 0.00 175.10 174.18 2kk0 h ASN 54 N 9.30 -1.11 -4.54 3.32 -0.00 -1.98 -3.40 115.58 117.17 2kk0 h ASN 54 Ca 0.19 0.04 -0.28 0.00 -0.00 0.00 0.00 56.30 56.25 2kk0 h ASN 54 Cb 1.01 0.29 -0.15 0.00 -0.00 0.00 0.00 38.32 39.47 2kk0 h ASN 54 CO 1.29 -0.78 -0.67 -0.13 -0.00 0.00 0.00 177.43 177.14 2kk0 s ARG 55 N -5.83 1.08 -0.14 6.67 0.52 -1.26 -2.29 118.95 117.70 2kk0 s ARG 55 Ca -0.19 -1.51 -0.14 0.00 -0.52 0.00 0.00 55.73 53.36 2kk0 s ARG 55 Cb 0.02 -0.25 -0.05 0.00 0.52 0.00 0.00 34.95 35.19 2kk0 s ARG 55 CO 0.57 -0.12 0.32 0.42 0.02 0.00 0.00 175.30 176.51 2kk0 s ILE 56 N -3.66 5.28 0.17 1.52 1.01 -1.26 -4.91 121.20 119.34 2kk0 s ILE 56 Ca 0.23 0.61 -0.30 0.00 0.00 0.00 0.00 60.65 61.19 2kk0 s ILE 56 Cb 0.06 -3.65 -0.08 0.00 0.01 0.00 0.00 42.46 38.80 2kk0 s ILE 56 CO 0.03 0.40 1.16 -2.16 0.00 0.00 0.00 174.94 174.38 2kk0 s PRO 57 N 0.32 4.52 -0.22 2.79 0.04 -1.26 -4.97 135.00 136.21 2kk0 s PRO 57 Ca 0.18 1.81 -0.08 0.00 0.04 0.00 0.00 61.00 62.95 2kk0 s PRO 57 Cb -0.13 -3.26 -0.04 0.00 0.04 0.00 0.00 34.50 31.10 2kk0 s PRO 57 CO 0.05 -0.05 0.10 0.42 0.04 0.00 0.00 177.00 177.56 2kk0 s ILE 58 N 0.01 4.87 -0.13 0.56 -1.09 -1.26 -2.49 121.20 121.67 2kk0 s ILE 58 Ca 0.52 0.01 0.02 0.00 -2.23 0.00 0.00 60.65 58.97 2kk0 s ILE 58 Cb -0.31 -3.24 -0.00 0.00 -1.58 0.00 0.00 42.46 37.32 2kk0 s ILE 58 CO 0.35 0.38 -0.20 -0.32 -1.23 0.00 0.00 174.94 173.93 2kk0 s MET 59 N 0.96 3.14 -1.40 2.79 -2.45 0.17 -4.74 119.30 117.77 2kk0 s MET 59 Ca 0.05 -0.81 -0.09 0.00 -1.25 0.00 0.00 55.69 53.59 2kk0 s MET 59 Cb -0.14 -2.45 0.04 0.00 1.25 0.00 0.00 34.83 33.52 2kk0 s MET 59 CO 0.03 0.11 1.03 0.00 1.05 0.00 0.00 175.02 177.25 2kk0 n ALA 60 N 3.75 -1.47 -1.16 4.11 0.00 -1.26 -0.60 120.51 123.89 2kk0 n ALA 60 Ca -0.19 0.21 -0.05 0.00 0.00 0.00 0.00 53.44 53.40 2kk0 n ALA 60 Cb 0.52 -4.38 -0.02 0.00 0.00 0.00 0.00 19.45 15.58 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 -4.71 -1.50 -4.50 0.00 4.76 -1.26 -4.98 118.16 105.97 2kk0 n LYS 61 Ca -0.05 0.63 -0.27 0.00 -2.87 0.00 0.00 58.31 55.75 2kk0 n LYS 61 Cb 0.57 -4.86 -0.13 0.00 -1.84 0.00 0.00 35.03 28.77 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 -2.22 1.38 0.37 1.97 2.00 0.23 -4.90 119.66 118.49 2kk0 s GLN 62 Ca 0.00 -1.17 -0.27 0.00 -2.00 0.00 0.00 55.36 51.93 2kk0 s GLN 62 Cb 0.00 -1.67 -0.09 0.00 0.80 0.00 0.00 33.01 32.05 2kk0 s GLN 62 CO 0.00 0.41 1.22 0.54 -0.50 0.00 0.00 175.29 176.95 2kk0 s VAL 63 N -0.99 3.00 -0.31 1.34 0.11 -1.26 0.45 120.40 122.73 2kk0 s VAL 63 Ca 0.10 0.91 -0.25 0.00 -2.93 0.00 0.00 61.98 59.81 2kk0 s VAL 63 Cb -0.10 -3.55 0.01 0.00 -1.53 0.00 0.00 36.38 31.21 2kk0 s VAL 63 CO 0.04 0.15 0.88 -0.22 -3.33 0.00 0.00 175.10 172.62 2kk0 s LEU 64 N -2.15 4.04 -1.02 2.54 2.96 -1.04 -4.79 118.68 119.22 2kk0 s LEU 64 Ca 0.53 0.78 -0.25 0.00 -0.22 0.00 0.00 54.13 54.97 2kk0 s LEU 64 Cb -0.34 -3.23 -0.14 0.00 0.50 0.00 0.00 46.19 42.98 2kk0 s LEU 64 CO 0.44 -0.70 2.10 -1.81 -1.32 0.00 0.00 176.35 175.06 2kk0 s ASP 65 N 1.63 4.23 0.28 3.68 1.11 -1.26 -4.77 116.67 121.57 2kk0 s ASP 65 Ca 0.36 -0.91 -0.03 0.00 0.18 0.00 0.00 52.55 52.16 2kk0 s ASP 65 Cb -0.13 -2.58 0.41 0.00 1.07 0.00 0.00 42.92 41.68 2kk0 s ASP 65 CO 0.13 -3.81 1.94 -0.07 1.18 0.00 0.00 175.17 174.54 2kk0 h LEU 66 N 20.44 1.00 0.10 1.23 3.38 -1.94 0.11 115.31 139.63 2kk0 h LEU 66 Ca 0.08 -0.02 -0.00 0.00 0.09 0.00 0.00 57.88 58.03 2kk0 h LEU 66 Cb 0.98 -0.24 0.00 0.00 0.09 0.00 0.00 40.66 41.49 2kk0 h LEU 66 CO 1.10 0.71 -0.05 0.15 0.09 0.00 0.00 178.44 180.44 2kk0 h PHE 67 N 1.18 -0.12 -0.35 1.13 3.57 -1.93 -1.89 116.94 118.53 2kk0 h PHE 67 Ca 0.35 -0.00 -0.12 0.00 3.53 0.00 0.00 57.97 61.72 2kk0 h PHE 67 Cb -0.06 0.04 -0.01 0.00 2.79 0.00 0.00 35.95 38.71 2kk0 h PHE 67 CO -0.00 -0.04 -0.28 0.52 -2.23 0.00 0.00 178.31 176.28 2kk0 h MET 68 N -0.16 0.72 -0.45 1.11 2.86 -1.91 -2.88 114.93 114.21 2kk0 h MET 68 Ca -0.01 -0.31 0.08 0.00 -2.06 0.00 0.00 59.70 57.39 2kk0 h MET 68 Cb 0.13 -0.02 -0.06 0.00 0.06 0.00 0.00 31.60 31.70 2kk0 h MET 68 CO 0.02 0.92 0.08 1.25 1.06 0.00 0.00 176.91 180.24 2kk0 h LEU 69 N 0.62 -0.02 0.05 1.22 5.85 -0.62 -1.16 115.31 121.25 2kk0 h LEU 69 Ca 0.08 0.08 -0.00 0.00 0.84 0.00 0.00 57.88 58.88 2kk0 h LEU 69 Cb 0.78 0.12 -0.00 0.00 0.37 0.00 0.00 40.66 41.93 2kk0 h LEU 69 CO 0.06 0.02 -0.03 0.22 -0.34 0.00 0.00 178.44 178.37 2kk0 h TYR 70 N 0.21 -0.09 0.10 1.25 3.20 -1.21 -1.90 116.97 118.54 2kk0 h TYR 70 Ca 0.22 -0.00 0.02 0.00 3.14 0.00 0.00 58.73 62.11 2kk0 h TYR 70 Cb 0.29 0.03 -0.03 0.00 1.54 0.00 0.00 36.73 38.56 2kk0 h TYR 70 CO -0.22 -0.05 -0.23 0.28 -1.64 0.00 0.00 178.16 176.29 2kk0 h VAL 71 N -0.09 0.48 -0.51 1.81 2.07 -1.25 -0.95 116.25 117.82 2kk0 h VAL 71 Ca -0.00 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.50 2kk0 h VAL 71 Cb 0.07 0.48 -0.02 0.00 -1.52 0.00 0.00 31.29 30.30 2kk0 h VAL 71 CO 0.00 0.00 0.26 -0.07 0.02 0.00 0.00 177.57 177.79 2kk0 h LEU 72 N -0.42 0.65 -0.31 2.57 -0.00 -1.21 -2.18 115.31 114.42 2kk0 h LEU 72 Ca 0.03 -0.11 -0.09 0.00 -0.00 0.00 0.00 57.88 57.71 2kk0 h LEU 72 Cb 0.45 -0.17 -0.01 0.00 -0.00 0.00 0.00 40.66 40.93 2kk0 h LEU 72 CO -0.14 0.58 -0.16 0.58 -0.00 0.00 0.00 178.44 179.30 2kk0 h VAL 73 N 0.68 1.29 -0.50 1.22 2.07 -1.24 -3.00 116.25 116.78 2kk0 h VAL 73 Ca 0.18 -1.26 -0.07 0.00 0.82 0.00 0.00 66.70 66.36 2kk0 h VAL 73 Cb 0.08 1.45 -0.02 0.00 -1.52 0.00 0.00 31.29 31.28 2kk0 h VAL 73 CO -0.03 0.41 0.03 0.71 0.02 0.00 0.00 177.57 178.71 2kk0 h THR 74 N 0.41 1.26 -0.24 2.57 1.35 -1.11 -0.93 112.91 116.22 2kk0 h THR 74 Ca 0.07 -1.03 -0.03 0.00 -0.55 0.00 0.00 66.41 64.87 2kk0 h THR 74 Cb 0.68 0.94 -0.01 0.00 -1.73 0.00 0.00 68.15 68.03 2kk0 h THR 74 CO 0.05 0.36 0.03 1.05 -0.25 0.00 0.00 175.52 176.76 2kk0 h GLU 75 N 0.73 0.35 0.00 4.72 4.11 -1.45 -1.48 114.58 121.56 2kk0 h GLU 75 Ca 0.14 -0.05 0.00 0.00 0.07 0.00 0.00 59.36 59.52 2kk0 h GLU 75 Cb 0.47 -0.06 0.00 0.00 0.50 0.00 0.00 28.75 29.66 2kk0 h GLU 75 CO 0.02 0.36 0.00 1.63 0.07 0.00 0.00 179.01 181.09 2kk0 n LYS 76 N -4.37 0.94 0.00 1.06 4.76 -1.05 -4.84 118.16 114.67 2kk0 n LYS 76 Ca 0.01 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.45 2kk0 n LYS 76 Cb 0.18 -1.48 0.00 0.00 -1.84 0.00 0.00 35.03 31.89 2kk0 n LYS 76 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 2kk0 n GLY 77 N 0.87 1.36 0.00 0.72 0.00 -0.56 -4.50 105.19 103.07 2kk0 n GLY 77 Ca 0.22 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.24 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 1.81 0.36 -0.02 0.00 -0.38 -4.50 105.19 102.46 2kk0 n GLY 78 Ca 0.00 -1.98 -0.11 0.00 0.00 0.00 0.00 46.02 43.93 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 -1.59 -0.14 0.99 5.85 -1.95 0.18 115.31 118.64 2kk0 h LEU 79 Ca 0.00 0.22 0.01 0.00 0.84 0.00 0.00 57.88 58.95 2kk0 h LEU 79 Cb 0.00 0.67 -0.02 0.00 0.37 0.00 0.00 40.66 41.68 2kk0 h LEU 79 CO 0.00 -0.29 0.04 0.58 -0.34 0.00 0.00 178.44 178.44 2kk0 h VAL 80 N -0.23 0.96 -0.86 1.05 2.07 -1.95 -1.23 116.25 116.06 2kk0 h VAL 80 Ca 0.08 -0.04 -0.02 0.00 0.82 0.00 0.00 66.70 67.55 2kk0 h VAL 80 Cb 0.44 0.84 -0.04 0.00 -1.52 0.00 0.00 31.29 31.01 2kk0 h VAL 80 CO -0.57 0.02 0.48 -0.08 0.02 0.00 0.00 177.57 177.44 2kk0 h GLU 81 N 0.11 1.19 -0.88 1.57 4.81 -1.68 -0.57 114.58 119.14 2kk0 h GLU 81 Ca 0.06 -0.14 -0.00 0.00 -0.13 0.00 0.00 59.36 59.16 2kk0 h GLU 81 Cb 0.04 -0.24 -0.04 0.00 0.63 0.00 0.00 28.75 29.14 2kk0 h GLU 81 CO -0.07 0.87 0.55 0.28 -0.73 0.00 0.00 179.01 179.91 2kk0 h VAL 82 N 1.19 1.24 -0.53 0.32 2.07 -0.68 0.63 116.25 120.50 2kk0 h VAL 82 Ca 0.30 -0.49 -0.03 0.00 0.82 0.00 0.00 66.70 67.30 2kk0 h VAL 82 Cb 0.02 -0.02 -0.02 0.00 -1.52 0.00 0.00 31.29 29.75 2kk0 h VAL 82 CO -0.05 0.24 0.20 0.40 0.02 0.00 0.00 177.57 178.39 2kk0 h ILE 83 N 1.21 1.22 -0.56 4.57 2.04 -0.37 0.67 117.51 126.29 2kk0 h ILE 83 Ca 0.32 -0.69 -0.11 0.00 1.00 0.00 0.00 64.86 65.38 2kk0 h ILE 83 Cb -0.08 0.69 -0.02 0.00 -0.74 0.00 0.00 36.82 36.67 2kk0 h ILE 83 CO -0.06 0.26 -0.09 0.78 0.00 0.00 0.00 178.15 179.04 2kk0 h ASN 84 N 0.71 1.04 1.42 1.72 2.35 -0.82 -3.00 115.58 119.01 2kk0 h ASN 84 Ca 0.17 -0.34 0.00 0.00 -0.55 0.00 0.00 56.30 55.58 2kk0 h ASN 84 Cb 0.21 -0.28 0.00 0.00 0.05 0.00 0.00 38.32 38.30 2kk0 h ASN 84 CO -0.01 1.14 0.00 0.11 -1.65 0.00 0.00 177.43 177.02 2kk0 h LYS 85 N 0.93 0.00 -0.43 0.81 1.57 -0.73 -3.47 116.57 115.25 2kk0 h LYS 85 Ca 0.15 0.00 -0.18 0.00 -1.87 0.00 0.00 60.65 58.74 2kk0 h LYS 85 Cb 0.66 0.00 -0.07 0.00 0.08 0.00 0.00 32.23 32.90 2kk0 h LYS 85 CO 0.05 0.00 -0.17 1.63 -0.57 0.00 0.00 179.45 180.39 2kk0 n LYS 86 N -2.40 -1.35 -0.52 3.15 4.76 0.21 -4.86 118.16 117.15 2kk0 n LYS 86 Ca 0.05 0.77 -0.08 0.00 -2.87 0.00 0.00 58.31 56.17 2kk0 n LYS 86 Cb 0.41 -4.96 0.10 0.00 -1.84 0.00 0.00 35.03 28.74 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 -1.02 4.38 0.32 -0.35 -0.00 -1.22 -4.32 117.00 114.80 2kk0 n LEU 87 Ca -0.09 -2.28 0.20 0.00 -0.00 0.00 0.00 56.01 53.84 2kk0 n LEU 87 Cb 0.48 -0.64 1.05 0.00 -0.00 0.00 0.00 43.42 44.31 2kk0 n LEU 87 CO 0.14 0.68 1.14 -0.50 -0.00 0.00 0.00 177.39 178.85 2kk0 h TRP 88 N 0.71 0.00 -0.83 1.47 4.06 -1.89 -1.25 115.95 118.23 2kk0 h TRP 88 Ca 0.23 0.00 0.15 0.00 2.06 0.00 0.00 58.89 61.33 2kk0 h TRP 88 Cb 1.71 0.00 -0.10 0.00 -1.00 0.00 0.00 29.16 29.78 2kk0 h TRP 88 CO 0.67 0.00 0.40 0.07 -3.56 0.00 0.00 178.44 176.02 2kk0 h ARG 89 N 0.00 0.55 -0.35 0.49 0.11 -1.99 0.65 114.38 113.83 2kk0 h ARG 89 Ca 0.00 -0.03 -0.14 0.00 0.10 0.00 0.00 59.98 59.91 2kk0 h ARG 89 Cb 0.20 -0.12 -0.01 0.00 1.11 0.00 0.00 29.97 31.14 2kk0 h ARG 89 CO 0.00 0.36 -0.33 0.93 0.10 0.00 0.00 179.97 181.03 2kk0 h GLU 90 N 0.56 0.77 0.25 0.08 4.39 -1.60 -1.34 114.58 117.69 2kk0 h GLU 90 Ca 0.46 -0.37 -0.01 0.00 0.34 0.00 0.00 59.36 59.77 2kk0 h GLU 90 Cb 0.67 -0.01 0.00 0.00 -0.10 0.00 0.00 28.75 29.32 2kk0 h GLU 90 CO -0.38 0.99 -0.12 0.82 -1.16 0.00 0.00 179.01 179.16 2kk0 h ILE 91 N 0.65 0.81 -0.26 3.13 1.08 -1.43 0.70 117.51 122.19 2kk0 h ILE 91 Ca 0.07 -0.55 0.04 0.00 -0.39 0.00 0.00 64.86 64.03 2kk0 h ILE 91 Cb 0.87 1.12 -0.04 0.00 -3.07 0.00 0.00 36.82 35.70 2kk0 h ILE 91 CO 0.08 0.12 0.02 0.74 -0.69 0.00 0.00 178.15 178.42 2kk0 h THR 92 N -0.62 0.84 -0.50 -0.27 2.02 -0.92 -2.21 112.91 111.25 2kk0 h THR 92 Ca -0.03 -0.04 -0.04 0.00 0.77 0.00 0.00 66.41 67.07 2kk0 h THR 92 Cb 0.45 0.72 -0.02 0.00 -1.74 0.00 0.00 68.15 67.55 2kk0 h THR 92 CO 0.06 0.02 0.13 0.50 0.37 0.00 0.00 175.52 176.60 2kk0 h LYS 93 N 0.11 0.75 0.00 6.66 1.63 -1.25 -2.30 116.57 122.17 2kk0 h LYS 93 Ca 0.12 -0.14 -0.03 0.00 -0.85 0.00 0.00 60.65 59.76 2kk0 h LYS 93 Cb 0.15 -0.12 -0.00 0.00 -0.60 0.00 0.00 32.23 31.65 2kk0 h LYS 93 CO -0.19 0.67 -0.13 0.78 -3.45 0.00 0.00 179.45 177.13 2kk0 h GLY 94 N 0.91 0.00 -1.19 5.01 0.00 -0.25 -1.16 103.07 106.38 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 -0.00 0.00 0.00 1.04 0.00 0.00 0.00 176.54 177.58 2kk0 n LEU 95 N -4.10 1.71 -0.08 3.11 4.77 -0.92 -4.87 117.00 116.64 2kk0 n LEU 95 Ca -0.02 -0.86 -0.01 0.00 -0.03 0.00 0.00 56.01 55.09 2kk0 n LEU 95 Cb 0.21 -0.27 -0.00 0.00 -2.33 0.00 0.00 43.42 41.03 2kk0 n LEU 95 CO 0.33 0.36 -0.01 -3.20 -1.33 0.00 0.00 177.39 173.54 2kk0 n ASN 96 N 0.25 -4.25 -4.80 -1.43 4.05 -0.44 -4.95 115.26 103.69 2kk0 n ASN 96 Ca 0.09 0.02 -0.35 0.00 0.45 0.00 0.00 54.58 54.79 2kk0 n ASN 96 Cb 0.31 -1.84 -0.06 0.00 1.23 0.00 0.00 39.78 39.42 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 -0.22 4.11 0.05 1.20 1.43 -0.91 -5.01 118.68 119.32 2kk0 s LEU 97 Ca 0.00 1.80 -0.30 0.00 -1.03 0.00 0.00 54.13 54.60 2kk0 s LEU 97 Cb 0.00 -4.30 -0.05 0.00 0.03 0.00 0.00 46.19 41.87 2kk0 s LEU 97 CO 0.00 -0.29 1.08 -2.16 0.23 0.00 0.00 176.35 175.21 2kk0 s PRO 98 N -2.67 4.52 0.00 1.29 0.04 -1.26 -4.24 135.00 132.68 2kk0 s PRO 98 Ca 0.57 1.59 0.15 0.00 0.04 0.00 0.00 61.00 63.35 2kk0 s PRO 98 Cb -0.15 -3.39 0.72 0.00 0.04 0.00 0.00 34.50 31.73 2kk0 s PRO 98 CO 0.19 -0.10 1.40 -2.37 0.04 0.00 0.00 177.00 176.16 2kk0 n THR 99 N 3.68 0.63 0.51 1.26 5.66 -1.26 -2.64 114.28 122.12 2kk0 n THR 99 Ca 0.07 0.16 0.11 0.00 -3.05 0.00 0.00 64.05 61.33 2kk0 n THR 99 Cb 0.49 -0.92 0.44 0.00 -1.55 0.00 0.00 70.33 68.79 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 -1.30 0.46 -4.70 1.09 2.88 -1.26 -4.82 113.62 105.96 2kk0 n SER 100 Ca 0.07 0.59 -0.43 0.00 -1.33 0.00 0.00 58.87 57.77 2kk0 n SER 100 Cb 0.12 -0.70 -0.03 0.00 -0.75 0.00 0.00 64.21 62.85 2kk0 n SER 100 CO 0.00 0.00 0.00 -0.38 -1.23 0.00 0.00 175.04 173.43 2kk0 n ILE 101 N -1.98 0.13 0.10 2.46 5.41 -1.08 -4.93 119.36 119.46 2kk0 n ILE 101 Ca 0.03 -0.02 -0.09 0.00 1.00 0.00 0.00 62.75 63.67 2kk0 n ILE 101 Cb 0.26 -1.92 -0.05 0.00 -0.71 0.00 0.00 39.64 37.21 2kk0 n ILE 101 CO 0.00 0.00 0.00 0.74 0.00 0.00 0.00 176.55 177.29 2kk0 h THR 102 N 4.06 0.00 -0.75 1.39 2.02 -1.93 -3.21 112.91 114.49 2kk0 h THR 102 Ca -0.45 0.00 -0.50 0.00 0.77 0.00 0.00 66.41 66.24 2kk0 h THR 102 Cb 1.22 0.00 -0.29 0.00 -1.74 0.00 0.00 68.15 67.34 2kk0 h THR 102 CO 0.94 0.00 0.04 -1.20 0.37 0.00 0.00 175.52 175.67 2kk0 n SER 103 N -4.06 5.12 0.02 4.18 7.64 -1.26 -4.83 113.62 120.43 2kk0 n SER 103 Ca -0.05 -3.77 -0.07 0.00 1.01 0.00 0.00 58.87 55.99 2kk0 n SER 103 Cb 0.24 -0.66 -0.04 0.00 -1.01 0.00 0.00 64.21 62.73 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 1.73 -0.70 -0.43 -0.43 0.00 -1.95 -0.83 119.26 116.65 2kk0 h ALA 104 Ca 0.43 -0.04 0.09 0.00 0.00 0.00 0.00 54.91 55.39 2kk0 h ALA 104 Cb 1.43 0.70 -0.08 0.00 0.00 0.00 0.00 17.79 19.84 2kk0 h ALA 104 CO 0.97 -0.77 -0.10 0.00 0.00 0.00 0.00 179.25 179.35 2kk0 h ALA 105 N -1.03 0.30 -0.81 0.00 0.00 -1.88 -0.53 119.26 115.31 2kk0 h ALA 105 Ca 0.00 0.16 0.01 0.00 0.00 0.00 0.00 54.91 55.09 2kk0 h ALA 105 Cb 0.32 0.32 -0.04 0.00 0.00 0.00 0.00 17.79 18.38 2kk0 h ALA 105 CO -0.16 -0.44 0.53 0.35 0.00 0.00 0.00 179.25 179.53 2kk0 h PHE 106 N 0.01 1.00 -0.11 0.00 3.57 -1.91 -1.14 116.94 118.36 2kk0 h PHE 106 Ca 0.21 0.02 -0.04 0.00 3.53 0.00 0.00 57.97 61.69 2kk0 h PHE 106 Cb 0.32 -0.34 -0.00 0.00 2.79 0.00 0.00 35.95 38.72 2kk0 h PHE 106 CO -0.37 0.62 -0.08 1.15 -2.23 0.00 0.00 178.31 177.40 2kk0 h THR 107 N 1.08 1.34 -0.71 4.41 2.02 -0.37 -2.28 112.91 118.40 2kk0 h THR 107 Ca 0.30 -1.18 0.05 0.00 0.77 0.00 0.00 66.41 66.35 2kk0 h THR 107 Cb -0.10 1.88 -0.05 0.00 -1.74 0.00 0.00 68.15 68.14 2kk0 h THR 107 CO -0.07 0.34 0.42 -0.07 0.37 0.00 0.00 175.52 176.51 2kk0 h LEU 108 N -0.13 0.66 -0.54 2.58 3.38 -1.01 0.26 115.31 120.51 2kk0 h LEU 108 Ca 0.02 0.02 0.10 0.00 0.09 0.00 0.00 57.88 58.11 2kk0 h LEU 108 Cb 0.58 -0.12 -0.08 0.00 0.09 0.00 0.00 40.66 41.13 2kk0 h LEU 108 CO 0.02 0.43 0.09 -0.09 0.09 0.00 0.00 178.44 178.99 2kk0 h ARG 109 N 0.79 0.22 0.12 1.13 2.43 -1.15 -0.51 114.38 117.40 2kk0 h ARG 109 Ca 0.31 -0.01 -0.01 0.00 -0.81 0.00 0.00 59.98 59.46 2kk0 h ARG 109 Cb 0.13 -0.05 0.00 0.00 -0.42 0.00 0.00 29.97 29.63 2kk0 h ARG 109 CO -0.16 0.14 -0.06 1.15 -1.51 0.00 0.00 179.97 179.54 2kk0 h THR 110 N 0.22 1.04 -0.70 0.20 2.02 -0.68 -0.76 112.91 114.26 2kk0 h THR 110 Ca 0.28 -0.66 0.02 0.00 0.77 0.00 0.00 66.41 66.82 2kk0 h THR 110 Cb 0.40 1.45 -0.04 0.00 -1.74 0.00 0.00 68.15 68.22 2kk0 h THR 110 CO -0.38 0.16 0.45 1.56 0.37 0.00 0.00 175.52 177.68 2kk0 h GLN 111 N -0.47 0.87 -0.53 6.66 1.08 -0.86 0.83 115.11 122.69 2kk0 h GLN 111 Ca -0.02 -0.05 -0.00 0.00 -1.45 0.00 0.00 58.65 57.13 2kk0 h GLN 111 Cb 0.38 -0.20 -0.03 0.00 -0.05 0.00 0.00 27.48 27.59 2kk0 h GLN 111 CO 0.03 0.57 0.33 -0.92 -0.95 0.00 0.00 178.83 177.89 2kk0 h TYR 112 N 0.89 0.70 0.00 2.96 5.03 -1.11 -1.55 116.97 123.89 2kk0 h TYR 112 Ca 0.27 0.00 -0.03 0.00 2.58 0.00 0.00 58.73 61.55 2kk0 h TYR 112 Cb -0.03 -0.23 -0.00 0.00 1.55 0.00 0.00 36.73 38.01 2kk0 h TYR 112 CO -0.03 0.47 -0.14 1.98 -1.32 0.00 0.00 178.16 179.12 2kk0 h MET 113 N 0.72 0.00 0.05 1.82 4.05 -0.06 0.32 114.93 121.83 2kk0 h MET 113 Ca 0.19 0.00 -0.07 0.00 -0.28 0.00 0.00 59.70 59.54 2kk0 h MET 113 Cb -0.03 0.00 0.01 0.00 -0.80 0.00 0.00 31.60 30.78 2kk0 h MET 113 CO -0.04 0.14 -0.30 0.87 0.23 0.00 0.00 176.91 177.81 2kk0 h LYS 114 N 0.00 0.10 0.00 0.39 1.57 -0.51 -3.38 116.57 114.74 2kk0 h LYS 114 Ca -0.00 -0.18 -0.40 0.00 -1.87 0.00 0.00 60.65 58.20 2kk0 h LYS 114 Cb 0.28 0.07 -0.06 0.00 0.08 0.00 0.00 32.23 32.60 2kk0 h LYS 114 CO 0.02 1.08 -2.32 0.66 -0.57 0.00 0.00 179.45 178.32 2kk0 n TYR 115 N -4.44 0.00 0.50 -1.35 4.01 -0.62 -4.69 117.16 110.58 2kk0 n TYR 115 Ca -0.12 0.00 0.12 0.00 -0.16 0.00 0.00 57.90 57.74 2kk0 n TYR 115 Cb 0.60 -0.90 0.09 0.00 -0.31 0.00 0.00 39.34 38.82 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 -4.21 0.67 -0.00 7.72 4.77 0.23 -4.24 117.00 121.93 2kk0 n LEU 116 Ca -0.48 0.14 -0.09 0.00 -0.03 0.00 0.00 56.01 55.55 2kk0 n LEU 116 Cb 0.83 -0.13 -0.03 0.00 -2.33 0.00 0.00 43.42 41.76 2kk0 n LEU 116 CO 0.05 -0.03 0.71 0.22 -1.33 0.00 0.00 177.39 177.01 2kk0 h TYR 117 N 0.00 -0.58 -0.36 -1.77 3.20 -0.68 0.10 116.97 116.88 2kk0 h TYR 117 Ca 0.00 0.03 -0.09 0.00 3.14 0.00 0.00 58.73 61.81 2kk0 h TYR 117 Cb 0.77 0.28 -0.02 0.00 1.54 0.00 0.00 36.73 39.30 2kk0 h TYR 117 CO 0.00 -0.30 -0.13 -1.00 -1.64 0.00 0.00 178.16 175.09 2kk0 h PRO 118 N -0.28 0.64 -0.60 1.82 0.13 -1.85 -3.03 132.00 128.83 2kk0 h PRO 118 Ca 0.10 -0.21 -0.10 0.00 -0.87 0.00 0.00 66.00 64.92 2kk0 h PRO 118 Cb 0.43 -0.06 -0.02 0.00 0.13 0.00 0.00 31.00 31.48 2kk0 h PRO 118 CO -0.29 0.76 -0.01 -0.92 -0.23 0.00 0.00 178.00 177.30 2kk0 h TYR 119 N 0.58 1.18 0.55 1.56 3.20 -1.64 -2.18 116.97 120.21 2kk0 h TYR 119 Ca 0.10 -0.21 -0.02 0.00 3.14 0.00 0.00 58.73 61.74 2kk0 h TYR 119 Cb 0.57 -0.30 -0.01 0.00 1.54 0.00 0.00 36.73 38.52 2kk0 h TYR 119 CO 0.02 1.04 -0.37 1.49 -1.64 0.00 0.00 178.16 178.70 2kk0 h GLU 120 N 0.97 -0.85 -0.32 1.82 4.81 -0.71 0.12 114.58 120.42 2kk0 h GLU 120 Ca 0.17 0.06 0.09 0.00 -0.13 0.00 0.00 59.36 59.55 2kk0 h GLU 120 Cb 0.58 0.19 -0.01 0.00 0.63 0.00 0.00 28.75 30.14 2kk0 h GLU 120 CO 0.03 -0.57 0.25 0.00 -0.73 0.00 0.00 179.01 177.99 2kk0 h GLU 122 N 0.00 0.00 -0.01 0.00 4.57 -1.00 -3.23 114.58 114.91 2kk0 h GLU 122 Ca 0.15 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.33 2kk0 h GLU 122 Cb 0.65 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.24 2kk0 h GLU 122 CO -0.00 0.53 -0.15 1.63 -1.18 0.00 0.00 179.01 179.84 2kk0 n LYS 123 N -4.67 1.16 0.15 1.92 4.76 0.39 -4.70 118.16 117.19 2kk0 n LYS 123 Ca -0.07 -0.67 0.00 0.00 -2.87 0.00 0.00 58.31 54.70 2kk0 n LYS 123 Cb 0.28 -1.49 0.00 0.00 -1.84 0.00 0.00 35.03 31.99 2kk0 n LYS 123 CO 0.00 0.00 0.00 -2.13 -1.37 0.00 0.00 177.40 173.90 2kk0 n ARG 124 N -0.33 0.00 -1.61 1.97 0.00 0.74 -5.04 116.66 112.38 2kk0 n ARG 124 Ca 0.15 0.00 -0.00 0.00 -0.00 0.00 0.00 57.85 58.00 2kk0 n ARG 124 Cb 0.35 0.00 0.00 0.00 0.00 0.00 0.00 32.46 32.81 2kk0 n ARG 124 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 2kk0 n GLY 125 N 0.99 -0.11 0.12 5.14 0.00 0.76 -4.95 105.19 107.14 2kk0 n GLY 125 Ca 0.00 -0.17 -0.16 0.00 0.00 0.00 0.00 46.02 45.69 2kk0 n GLY 125 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 2kk0 n LEU 126 N -1.18 2.33 -4.49 0.99 4.77 -1.26 -5.01 117.00 113.15 2kk0 n LEU 126 Ca -0.00 -0.11 -0.23 0.00 -0.03 0.00 0.00 56.01 55.64 2kk0 n LEU 126 Cb 0.50 -0.60 -0.11 0.00 -2.33 0.00 0.00 43.42 40.88 2kk0 n LEU 126 CO 0.04 0.84 -0.28 -0.94 -1.33 0.00 0.00 177.39 175.72 2kk0 s SER 127 N -6.28 2.78 0.09 -1.43 1.04 -1.26 -5.02 113.70 103.62 2kk0 s SER 127 Ca -0.29 -1.37 0.05 0.00 0.48 0.00 0.00 55.95 54.82 2kk0 s SER 127 Cb 0.08 -0.17 -0.04 0.00 0.10 0.00 0.00 66.02 65.99 2kk0 s SER 127 CO 0.65 -0.56 -0.01 0.20 0.98 0.00 0.00 173.24 174.49 2kk0 s ASN 128 N -3.55 4.94 0.53 7.02 0.01 -1.26 -4.91 114.94 117.72 2kk0 s ASN 128 Ca 0.36 -0.20 0.21 0.00 -0.71 0.00 0.00 52.86 52.52 2kk0 s ASN 128 Cb 0.09 -1.15 1.42 0.00 0.41 0.00 0.00 41.25 42.02 2kk0 s ASN 128 CO 0.16 0.18 2.15 1.55 -1.51 0.00 0.00 177.10 179.63 2kk0 h PRO 129 N 3.49 0.00 0.01 -0.60 0.13 -2.01 -2.65 132.00 130.37 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 1.16 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.30 2kk0 h PRO 129 CO 0.59 0.04 -0.00 -0.91 -0.23 0.00 0.00 178.00 177.48 2kk0 h ASN 130 N 0.00 -0.01 -0.47 1.44 2.35 -2.02 -3.32 115.58 113.54 2kk0 h ASN 130 Ca -0.00 -0.69 0.07 0.00 -0.55 0.00 0.00 56.30 55.13 2kk0 h ASN 130 Cb 0.08 0.00 -0.03 0.00 0.05 0.00 0.00 38.32 38.42 2kk0 h ASN 130 CO 0.01 0.82 0.32 1.05 -1.65 0.00 0.00 177.43 177.98 2kk0 h GLU 131 N -0.98 0.33 -0.80 0.81 4.11 -1.98 -1.84 114.58 114.23 2kk0 h GLU 131 Ca -0.00 -0.02 0.17 0.00 0.07 0.00 0.00 59.36 59.58 2kk0 h GLU 131 Cb 0.70 -0.07 -0.11 0.00 0.50 0.00 0.00 28.75 29.77 2kk0 h GLU 131 CO 0.00 0.22 0.31 1.25 0.07 0.00 0.00 179.01 180.86 2kk0 h LEU 132 N 0.34 0.25 -0.91 3.06 5.85 -1.57 -1.16 115.31 121.18 2kk0 h LEU 132 Ca 0.21 0.13 0.06 0.00 0.84 0.00 0.00 57.88 59.12 2kk0 h LEU 132 Cb 0.40 0.12 -0.06 0.00 0.37 0.00 0.00 40.66 41.48 2kk0 h LEU 132 CO -0.05 0.05 0.57 -0.61 -0.34 0.00 0.00 178.44 178.07 2kk0 h GLN 133 N 0.41 1.03 -0.44 1.25 5.75 -1.44 -1.46 115.11 120.20 2kk0 h GLN 133 Ca 0.46 -0.06 -0.08 0.00 -0.15 0.00 0.00 58.65 58.82 2kk0 h GLN 133 Cb 0.76 -0.23 -0.02 0.00 1.07 0.00 0.00 27.48 29.07 2kk0 h GLN 133 CO -0.46 0.68 -0.02 0.00 -2.65 0.00 0.00 178.83 176.38 2kk0 h ALA 134 N 1.41 0.59 0.08 3.38 0.00 -1.33 -0.25 119.26 123.15 2kk0 h ALA 134 Ca 0.39 -0.28 0.02 0.00 0.00 0.00 0.00 54.91 55.04 2kk0 h ALA 134 Cb 0.14 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 17.74 2kk0 h ALA 134 CO -0.16 0.40 -0.22 0.00 0.00 0.00 0.00 179.25 179.27 2kk0 h ALA 135 N 0.89 -0.35 -0.79 0.00 0.00 -0.82 -1.48 119.26 116.71 2kk0 h ALA 135 Ca 0.12 -0.02 -0.03 0.00 0.00 0.00 0.00 54.91 54.98 2kk0 h ALA 135 Cb 0.53 0.36 -0.04 0.00 0.00 0.00 0.00 17.79 18.64 2kk0 h ALA 135 CO 0.03 -0.74 0.37 0.82 0.00 0.00 0.00 179.25 179.73 2kk0 h ILE 136 N -0.39 1.25 0.01 0.00 2.04 -1.26 -2.85 117.51 116.31 2kk0 h ILE 136 Ca 0.04 -0.71 0.03 0.00 1.00 0.00 0.00 64.86 65.21 2kk0 h ILE 136 Cb 0.43 0.26 -0.04 0.00 -0.74 0.00 0.00 36.82 36.73 2kk0 h ILE 136 CO -0.15 0.30 -0.23 -0.78 0.00 0.00 0.00 178.15 177.29 2kk0 h ASP 137 N 1.12 -0.68 -0.89 1.72 3.58 -0.72 -1.77 116.42 118.79 2kk0 h ASP 137 Ca 0.27 0.09 0.10 0.00 0.42 0.00 0.00 57.03 57.91 2kk0 h ASP 137 Cb 0.13 0.28 -0.06 0.00 1.72 0.00 0.00 39.33 41.39 2kk0 h ASP 137 CO -0.03 -0.30 0.57 0.28 -2.88 0.00 0.00 179.24 176.88 2kk0 h SER 138 N -0.37 0.78 -0.31 2.28 0.02 -1.17 0.24 113.55 115.02 2kk0 h SER 138 Ca 0.06 0.02 -0.05 0.00 -0.84 0.00 0.00 61.79 60.98 2kk0 h SER 138 Cb 0.45 -0.14 -0.02 0.00 0.14 0.00 0.00 62.40 62.83 2kk0 h SER 138 CO -0.20 0.46 0.05 0.78 -1.14 0.00 0.00 176.83 176.78 2kk0 h ASN 139 N 0.86 0.58 1.02 3.07 -0.26 -1.16 -0.93 115.58 118.76 2kk0 h ASN 139 Ca 0.41 -0.10 -0.16 0.00 -0.56 0.00 0.00 56.30 55.89 2kk0 h ASN 139 Cb 0.44 -0.15 -0.02 0.00 -1.06 0.00 0.00 38.32 37.52 2kk0 h ASN 139 CO -0.18 0.61 -0.77 0.03 -1.06 0.00 0.00 177.43 176.07 2kk0 h ARG 140 N 0.60 0.00 0.06 0.81 3.08 -0.22 -3.34 114.38 115.37 2kk0 h ARG 140 Ca 0.13 0.00 -0.24 0.00 0.07 0.00 0.00 59.98 59.95 2kk0 h ARG 140 Cb 0.30 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.34 2kk0 h ARG 140 CO 0.00 0.77 -1.08 -0.09 -1.07 0.00 0.00 179.97 178.50 2kk0 h ARG 141 N 0.00 0.15 -5.96 0.04 2.43 0.03 -3.39 114.38 107.68 2kk0 h ARG 141 Ca -0.01 -0.23 -0.52 0.00 -0.81 0.00 0.00 59.98 58.41 2kk0 h ARG 141 Cb 1.49 0.08 -0.08 0.00 -0.42 0.00 0.00 29.97 31.04 2kk0 h ARG 141 CO 0.10 1.09 1.34 -1.21 -1.51 0.00 0.00 179.97 179.78 2kk0 s GLU 142 N -2.77 3.31 0.00 0.20 2.02 -0.41 -3.65 118.70 117.39 2kk0 s GLU 142 Ca -0.02 -0.98 0.00 0.00 0.02 0.00 0.00 54.97 53.99 2kk0 s GLU 142 Cb 0.09 -5.29 0.00 0.00 0.10 0.00 0.00 34.13 29.02 2kk0 s GLU 142 CO 0.85 -2.60 0.00 0.41 0.02 0.00 0.00 175.26 173.94 2kk0 n GLY 143 N 6.70 0.57 3.31 -1.39 0.00 -1.26 -5.01 105.19 108.11 2kk0 n GLY 143 Ca 0.37 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 46.29 2kk0 n GLY 143 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 2kk0 s ARG 144 N 0.86 1.07 0.00 1.61 3.52 -1.24 -5.12 118.95 119.65 2kk0 s ARG 144 Ca 0.00 -1.01 0.21 0.00 -0.13 0.00 0.00 55.73 54.79 2kk0 s ARG 144 Cb 0.00 0.39 0.16 0.00 -1.56 0.00 0.00 34.95 33.95 2kk0 s ARG 144 CO 0.00 -0.39 1.15 0.54 -0.81 0.00 0.00 175.30 175.79