#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 -0.26 3.65 -5.12 0.00 -1.26 -4.66 105.19 97.54 2kk0 n GLY 2 Ca 0.00 -1.15 -0.42 0.00 0.00 0.00 0.00 46.02 44.45 2kk0 n GLY 2 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 173.32 171.74 2kk0 s HIS 3 N -0.18 3.33 -1.03 1.61 5.65 -1.26 -2.82 115.29 120.59 2kk0 s HIS 3 Ca 0.00 1.23 -0.00 0.00 0.25 0.00 0.00 55.06 56.53 2kk0 s HIS 3 Cb 0.00 -3.09 0.00 0.00 -1.18 0.00 0.00 32.58 28.31 2kk0 s HIS 3 CO 0.00 -0.40 0.03 0.72 -0.65 0.00 0.00 174.74 174.45 2kk0 n HIS 4 N 5.97 -0.63 -1.65 3.88 -0.00 -1.26 -4.98 115.22 116.54 2kk0 n HIS 4 Ca 0.07 0.03 -0.41 0.00 -0.00 0.00 0.00 57.72 57.41 2kk0 n HIS 4 Cb 0.47 -2.77 0.02 0.00 -0.00 0.00 0.00 29.99 27.71 2kk0 n HIS 4 CO 0.00 0.00 0.00 -2.39 -0.00 0.00 0.00 176.34 173.95 2kk0 n HIS 5 N -4.01 1.60 -2.65 4.41 -0.00 -1.13 -4.92 115.22 108.52 2kk0 n HIS 5 Ca -0.14 0.52 -0.43 0.00 -0.00 0.00 0.00 57.72 57.68 2kk0 n HIS 5 Cb 0.61 -2.29 -0.02 0.00 -0.00 0.00 0.00 29.99 28.28 2kk0 n HIS 5 CO 0.00 0.00 0.00 -1.01 -0.00 0.00 0.00 176.34 175.33 2kk0 s HIS 6 N -1.26 2.93 0.11 -1.40 4.02 -1.26 -4.98 115.29 113.45 2kk0 s HIS 6 Ca 0.63 0.80 -0.35 0.00 1.02 0.00 0.00 55.06 57.16 2kk0 s HIS 6 Cb -0.52 -4.14 -0.15 0.00 -1.02 0.00 0.00 32.58 26.74 2kk0 s HIS 6 CO 0.56 -1.09 1.48 -2.39 1.02 0.00 0.00 174.74 174.32 2kk0 n HIS 7 N 7.45 1.92 -3.52 1.40 -0.00 -1.26 -4.95 115.22 116.26 2kk0 n HIS 7 Ca 0.11 0.44 -0.37 0.00 -0.00 0.00 0.00 57.72 57.90 2kk0 n HIS 7 Cb 0.48 -2.45 -0.08 0.00 -0.00 0.00 0.00 29.99 27.95 2kk0 n HIS 7 CO 0.00 0.00 0.00 -1.01 -0.00 0.00 0.00 176.34 175.33 2kk0 s HIS 8 N 0.86 3.37 -0.08 -1.40 0.09 -1.26 -5.01 115.29 111.86 2kk0 s HIS 8 Ca 0.82 0.47 -0.03 0.00 -0.00 0.00 0.00 55.06 56.32 2kk0 s HIS 8 Cb -0.82 -2.40 0.04 0.00 -0.00 0.00 0.00 32.58 29.41 2kk0 s HIS 8 CO 0.43 0.06 0.17 0.45 -0.00 0.00 0.00 174.74 175.85 2kk0 s SER 9 N 0.94 -0.01 -0.37 1.40 0.15 -1.26 -5.09 113.70 109.45 2kk0 s SER 9 Ca 0.14 0.35 0.03 0.00 0.70 0.00 0.00 55.95 57.17 2kk0 s SER 9 Cb -0.14 0.25 0.15 0.00 -1.71 0.00 0.00 66.02 64.57 2kk0 s SER 9 CO 0.06 -0.17 0.36 -2.28 1.20 0.00 0.00 173.24 172.41 2kk0 s HIS 10 N 1.37 -0.18 0.55 3.44 5.04 -1.26 -4.91 115.29 119.35 2kk0 s HIS 10 Ca -0.07 -0.93 -0.18 0.00 -1.54 0.00 0.00 55.06 52.33 2kk0 s HIS 10 Cb -0.11 -0.46 -0.05 0.00 0.04 0.00 0.00 32.58 31.99 2kk0 s HIS 10 CO -0.06 -0.95 1.08 0.00 -2.34 0.00 0.00 174.74 172.46 2kk0 s MET 11 N 1.37 3.42 -0.64 2.88 0.00 -1.26 -4.91 119.30 120.16 2kk0 s MET 11 Ca 0.17 1.39 -0.26 0.00 0.00 0.00 0.00 55.69 56.99 2kk0 s MET 11 Cb -0.16 -2.03 -0.10 0.00 0.00 0.00 0.00 34.83 32.53 2kk0 s MET 11 CO -0.02 -0.75 2.39 -1.25 0.00 0.00 0.00 175.02 175.39 2kk0 s PRO 12 N -3.58 1.88 -0.52 3.16 0.04 -1.26 -4.87 135.00 129.84 2kk0 s PRO 12 Ca 0.68 0.94 -0.26 0.00 0.04 0.00 0.00 61.00 62.39 2kk0 s PRO 12 Cb -0.19 -4.68 -0.08 0.00 0.04 0.00 0.00 34.50 29.59 2kk0 s PRO 12 CO 0.29 -3.82 2.44 -0.25 0.04 0.00 0.00 177.00 175.70 2kk0 n ASP 13 N 17.13 2.18 -4.58 6.66 8.00 -1.26 -4.85 116.55 139.83 2kk0 n ASP 13 Ca 0.41 -0.46 -0.40 0.00 0.71 0.00 0.00 54.79 55.05 2kk0 n ASP 13 Cb 0.49 -1.54 -0.01 0.00 -0.02 0.00 0.00 41.12 40.04 2kk0 n ASP 13 CO 0.00 0.00 0.00 1.41 -0.39 0.00 0.00 177.20 178.22 2kk0 n HIS 14 N 15.53 4.28 -1.05 1.24 8.25 -1.26 -4.67 115.22 137.54 2kk0 n HIS 14 Ca 0.39 -2.56 -0.04 0.00 -0.26 0.00 0.00 57.72 55.24 2kk0 n HIS 14 Cb 0.51 -2.64 0.31 0.00 1.12 0.00 0.00 29.99 29.29 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 5.47 3.66 3.04 -1.41 0.00 -1.26 -4.92 105.19 109.76 2kk0 n GLY 15 Ca 0.48 -1.00 0.00 0.00 0.00 0.00 0.00 46.02 45.50 2kk0 n GLY 15 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2kk0 n ASP 16 N -0.13 -4.99 0.11 1.61 8.00 -1.26 -4.83 116.55 115.07 2kk0 n ASP 16 Ca 0.39 0.00 0.20 0.00 0.71 0.00 0.00 54.79 56.09 2kk0 n ASP 16 Cb 1.36 -3.10 0.74 0.00 -0.02 0.00 0.00 41.12 40.10 2kk0 n ASP 16 CO 0.00 0.00 0.00 4.11 -0.39 0.00 0.00 177.20 180.92 2kk0 h TRP 17 N 0.00 0.00 0.00 1.24 5.08 -1.87 -1.15 115.95 119.25 2kk0 h TRP 17 Ca 0.00 0.00 -0.00 0.00 1.08 0.00 0.00 58.89 59.97 2kk0 h TRP 17 Cb 0.79 0.00 -0.00 0.00 -3.00 0.00 0.00 29.16 26.95 2kk0 h TRP 17 CO 0.50 0.00 -0.02 0.00 -1.28 0.00 0.00 178.44 177.64 2kk0 h THR 18 N 0.00 0.15 0.00 0.12 1.03 -1.95 -3.32 112.91 108.93 2kk0 h THR 18 Ca 0.18 -0.22 0.00 0.00 -0.01 0.00 0.00 66.41 66.36 2kk0 h THR 18 Cb 1.09 1.19 0.00 0.00 -1.07 0.00 0.00 68.15 69.36 2kk0 h THR 18 CO -0.00 0.02 0.00 0.00 -0.01 0.00 0.00 175.52 175.53 2kk0 n TYR 19 N -3.25 0.00 -4.03 0.00 4.11 -0.83 -5.12 117.16 108.04 2kk0 n TYR 19 Ca -0.02 0.00 -0.30 0.00 -0.00 0.00 0.00 57.90 57.58 2kk0 n TYR 19 Cb 0.16 0.04 -0.06 0.00 -0.00 0.00 0.00 39.34 39.48 2kk0 n TYR 19 CO 0.00 0.00 0.00 -1.21 -0.00 0.00 0.00 176.86 175.65 2kk0 s GLU 20 N 0.00 2.98 0.01 -3.48 0.41 -0.50 -5.13 118.70 112.99 2kk0 s GLU 20 Ca 0.00 -0.66 -0.00 0.00 -0.41 0.00 0.00 54.97 53.90 2kk0 s GLU 20 Cb 0.00 -2.78 0.00 0.00 -1.78 0.00 0.00 34.13 29.57 2kk0 s GLU 20 CO 0.00 0.57 0.01 0.39 -0.49 0.00 0.00 175.26 175.73 2kk0 n GLU 21 N 0.35 0.47 -1.48 1.61 4.71 -1.26 -4.23 120.64 120.80 2kk0 n GLU 21 Ca -0.08 -0.02 -0.49 0.00 -0.01 0.00 0.00 57.16 56.56 2kk0 n GLU 21 Cb 0.52 -0.01 -0.06 0.00 -1.01 0.00 0.00 31.44 30.88 2kk0 n GLU 21 CO 0.00 0.00 0.00 0.00 0.09 0.00 0.00 177.13 177.22 2kk0 n GLN 22 N -1.01 1.30 -2.67 3.49 10.64 0.16 -4.72 117.38 124.56 2kk0 n GLN 22 Ca 0.00 0.36 -0.23 0.00 -1.83 0.00 0.00 57.00 55.30 2kk0 n GLN 22 Cb 0.00 -2.65 0.03 0.00 -0.86 0.00 0.00 30.24 26.77 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 7.49 3.06 0.55 2.61 -0.12 -1.26 -4.99 117.98 125.32 2kk0 s PHE 23 Ca 1.07 0.23 0.32 0.00 -0.05 0.00 0.00 56.93 58.50 2kk0 s PHE 23 Cb -0.73 -2.65 1.85 0.00 -0.63 0.00 0.00 43.02 40.86 2kk0 s PHE 23 CO 0.46 -0.75 2.23 -0.22 -0.05 0.00 0.00 175.22 176.90 2kk0 h LYS 24 N 0.07 0.00 -0.72 1.99 1.63 -2.03 -3.26 116.57 114.25 2kk0 h LYS 24 Ca -0.44 0.00 0.15 0.00 -0.85 0.00 0.00 60.65 59.51 2kk0 h LYS 24 Cb 1.28 0.00 -0.10 0.00 -0.60 0.00 0.00 32.23 32.80 2kk0 h LYS 24 CO 0.56 0.03 0.20 0.37 -3.45 0.00 0.00 179.45 177.16 2kk0 h GLN 25 N 0.00 0.30 -0.76 1.90 5.75 -1.94 0.52 115.11 120.88 2kk0 h GLN 25 Ca -0.00 -0.02 0.15 0.00 -0.15 0.00 0.00 58.65 58.63 2kk0 h GLN 25 Cb 0.09 -0.07 -0.05 0.00 1.07 0.00 0.00 27.48 28.52 2kk0 h GLN 25 CO 0.00 0.20 0.51 -0.07 -2.65 0.00 0.00 178.83 176.82 2kk0 h LEU 26 N 0.31 0.41 0.18 -2.39 3.38 -1.98 -1.77 115.31 113.45 2kk0 h LEU 26 Ca 0.40 0.02 -0.24 0.00 0.09 0.00 0.00 57.88 58.16 2kk0 h LEU 26 Cb 0.66 -0.06 0.03 0.00 0.09 0.00 0.00 40.66 41.38 2kk0 h LEU 26 CO -0.47 0.21 -1.03 1.88 0.09 0.00 0.00 178.44 179.12 2kk0 h TYR 27 N 0.44 0.69 -0.42 1.13 -1.99 -1.18 -3.35 116.97 112.29 2kk0 h TYR 27 Ca 0.38 -0.51 -0.13 0.00 2.00 0.00 0.00 58.73 60.47 2kk0 h TYR 27 Cb 0.84 -0.03 -0.08 0.00 2.00 0.00 0.00 36.73 39.46 2kk0 h TYR 27 CO -0.00 1.40 0.17 0.39 -0.00 0.00 0.00 178.16 180.11 2kk0 n GLU 28 N -3.99 2.50 0.22 4.88 1.02 -0.77 -3.13 120.64 121.36 2kk0 n GLU 28 Ca -0.15 -1.71 -0.15 0.00 -0.02 0.00 0.00 57.16 55.13 2kk0 n GLU 28 Cb 0.92 -1.80 -0.08 0.00 -0.02 0.00 0.00 31.44 30.45 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 1.67 -0.44 0.00 -4.62 3.38 -1.48 -3.38 115.31 110.43 2kk0 h LEU 29 Ca 0.16 -0.06 0.00 0.00 0.09 0.00 0.00 57.88 58.07 2kk0 h LEU 29 Cb 1.65 0.12 0.00 0.00 0.09 0.00 0.00 40.66 42.51 2kk0 h LEU 29 CO 0.43 -0.21 -0.97 0.47 0.09 0.00 0.00 178.44 178.25 2kk0 n ASP 30 N -5.26 4.10 -0.90 -0.43 8.00 -1.26 -5.06 116.55 115.73 2kk0 n ASP 30 Ca -0.11 -0.06 -0.01 0.00 0.71 0.00 0.00 54.79 55.33 2kk0 n ASP 30 Cb 0.26 1.07 0.00 0.00 -0.02 0.00 0.00 41.12 42.43 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 2.25 0.60 3.84 0.44 0.00 -1.18 -5.06 105.19 106.07 2kk0 n GLY 31 Ca -0.00 -0.53 -0.38 0.00 0.00 0.00 0.00 46.02 45.11 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 -3.03 6.76 0.37 1.61 1.01 -1.26 -4.99 116.67 117.14 2kk0 s ASP 32 Ca 0.01 0.90 0.04 0.00 0.71 0.00 0.00 52.55 54.21 2kk0 s ASP 32 Cb -0.00 -2.23 0.73 0.00 1.01 0.00 0.00 42.92 42.42 2kk0 s ASP 32 CO 0.02 0.32 2.03 1.55 0.21 0.00 0.00 175.17 179.31 2kk0 h PRO 33 N 4.80 0.72 0.00 8.23 0.13 -1.97 -1.77 132.00 142.14 2kk0 h PRO 33 Ca -0.52 -0.04 0.00 0.00 -0.87 0.00 0.00 66.00 64.57 2kk0 h PRO 33 Cb 1.22 -0.16 0.00 0.00 0.13 0.00 0.00 31.00 32.19 2kk0 h PRO 33 CO 0.62 0.47 0.00 0.87 -0.23 0.00 0.00 178.00 179.73 2kk0 h LYS 34 N 0.74 0.00 -0.21 0.86 1.79 -2.00 -3.23 116.57 114.52 2kk0 h LYS 34 Ca 0.21 0.00 -0.10 0.00 -2.18 0.00 0.00 60.65 58.58 2kk0 h LYS 34 Cb -0.06 0.00 -0.00 0.00 -1.58 0.00 0.00 32.23 30.59 2kk0 h LYS 34 CO -0.05 0.00 -0.26 -0.09 -1.08 0.00 0.00 179.45 177.98 2kk0 h ARG 35 N 0.00 0.55 0.00 3.15 2.43 -1.71 -0.74 114.38 118.06 2kk0 h ARG 35 Ca 0.00 -0.31 -0.11 0.00 -0.81 0.00 0.00 59.98 58.75 2kk0 h ARG 35 Cb 0.63 0.02 -0.02 0.00 -0.42 0.00 0.00 29.97 30.19 2kk0 h ARG 35 CO 0.00 0.90 -0.54 1.57 -1.51 0.00 0.00 179.97 180.40 2kk0 h LYS 36 N 0.23 0.00 -0.25 0.20 -0.00 -1.62 -1.61 116.57 113.53 2kk0 h LYS 36 Ca 0.03 0.00 -0.01 0.00 -0.00 0.00 0.00 60.65 60.66 2kk0 h LYS 36 Cb 0.82 0.00 -0.01 0.00 -0.00 0.00 0.00 32.23 33.04 2kk0 h LYS 36 CO 0.06 0.54 0.10 0.93 -0.00 0.00 0.00 179.45 181.08 2kk0 h GLU 37 N 0.00 0.37 -0.13 0.07 5.08 -1.55 0.27 114.58 118.70 2kk0 h GLU 37 Ca -0.01 -0.07 0.03 0.00 -1.00 0.00 0.00 59.36 58.32 2kk0 h GLU 37 Cb 0.99 -0.06 -0.03 0.00 0.50 0.00 0.00 28.75 30.14 2kk0 h GLU 37 CO 0.07 0.40 -0.08 0.35 -1.00 0.00 0.00 179.01 178.75 2kk0 h PHE 38 N 0.25 -0.20 -0.19 4.33 3.04 -0.96 -1.26 116.94 121.95 2kk0 h PHE 38 Ca 0.08 0.02 -0.06 0.00 3.98 0.00 0.00 57.97 61.99 2kk0 h PHE 38 Cb 0.17 0.11 -0.01 0.00 2.56 0.00 0.00 35.95 38.78 2kk0 h PHE 38 CO -0.01 -0.13 -0.16 -0.07 -2.02 0.00 0.00 178.31 175.92 2kk0 h LEU 39 N -0.08 0.30 0.16 0.59 3.38 -1.19 0.95 115.31 119.41 2kk0 h LEU 39 Ca 0.08 -0.07 -0.01 0.00 0.09 0.00 0.00 57.88 57.96 2kk0 h LEU 39 Cb 0.20 -0.08 0.00 0.00 0.09 0.00 0.00 40.66 40.87 2kk0 h LEU 39 CO -0.18 0.49 -0.08 -0.78 0.09 0.00 0.00 178.44 177.99 2kk0 h ASP 40 N 0.30 -0.18 -0.84 -0.43 3.58 -0.05 0.19 116.42 118.98 2kk0 h ASP 40 Ca 0.06 -0.13 -0.00 0.00 0.42 0.00 0.00 57.03 57.38 2kk0 h ASP 40 Cb 0.47 0.05 -0.04 0.00 1.72 0.00 0.00 39.33 41.52 2kk0 h ASP 40 CO 0.03 0.02 0.51 0.44 -2.88 0.00 0.00 179.24 177.36 2kk0 h ASP 41 N -0.37 1.01 0.96 2.28 5.19 -1.08 -1.24 116.42 123.16 2kk0 h ASP 41 Ca -0.02 -0.06 -0.05 0.00 -0.62 0.00 0.00 57.03 56.28 2kk0 h ASP 41 Cb 0.29 -0.25 0.01 0.00 0.18 0.00 0.00 39.33 39.56 2kk0 h ASP 41 CO 0.04 0.78 -0.47 0.25 -3.12 0.00 0.00 179.24 176.71 2kk0 h LEU 42 N 1.15 -1.11 0.02 1.55 5.85 -0.66 -1.33 115.31 120.79 2kk0 h LEU 42 Ca 0.30 0.04 -0.00 0.00 0.84 0.00 0.00 57.88 59.06 2kk0 h LEU 42 Cb -0.05 0.29 0.00 0.00 0.37 0.00 0.00 40.66 41.27 2kk0 h LEU 42 CO -0.06 -0.79 -0.01 -0.26 -0.34 0.00 0.00 178.44 176.99 2kk0 h PHE 43 N -1.30 -0.03 -0.75 1.25 0.04 -0.97 -2.32 116.94 112.86 2kk0 h PHE 43 Ca -0.13 -0.00 0.03 0.00 2.80 0.00 0.00 57.97 60.67 2kk0 h PHE 43 Cb 1.00 0.01 -0.05 0.00 2.20 0.00 0.00 35.95 39.11 2kk0 h PHE 43 CO -0.01 0.20 0.47 0.77 -0.60 0.00 0.00 178.31 179.14 2kk0 h SER 44 N -0.26 0.77 0.83 2.17 0.02 -1.31 0.20 113.55 115.98 2kk0 h SER 44 Ca -0.00 0.00 -0.04 0.00 -0.84 0.00 0.00 61.79 60.91 2kk0 h SER 44 Cb 0.24 -0.17 0.01 0.00 0.14 0.00 0.00 62.40 62.62 2kk0 h SER 44 CO 0.01 0.53 -0.40 0.15 -1.14 0.00 0.00 176.83 175.98 2kk0 h PHE 45 N 0.92 -1.04 -0.19 3.45 3.57 -1.18 -0.95 116.94 121.52 2kk0 h PHE 45 Ca 0.30 -0.02 -0.01 0.00 3.53 0.00 0.00 57.97 61.77 2kk0 h PHE 45 Cb 0.03 0.34 -0.01 0.00 2.79 0.00 0.00 35.95 39.10 2kk0 h PHE 45 CO -0.04 -0.64 0.08 0.00 -2.23 0.00 0.00 178.31 175.49 2kk0 h MET 46 N -1.26 0.26 0.19 1.11 -0.00 -1.35 -1.67 114.93 112.21 2kk0 h MET 46 Ca -0.11 -0.02 -0.01 0.00 -0.00 0.00 0.00 59.70 59.55 2kk0 h MET 46 Cb 0.86 -0.06 0.00 0.00 -0.00 0.00 0.00 31.60 32.41 2kk0 h MET 46 CO 0.19 0.22 -0.09 0.37 -0.00 0.00 0.00 176.91 177.60 2kk0 h GLN 47 N 0.27 -0.24 0.00 -0.10 4.15 -0.88 0.24 115.11 118.55 2kk0 h GLN 47 Ca 0.07 0.02 -0.01 0.00 0.77 0.00 0.00 58.65 59.50 2kk0 h GLN 47 Cb 0.05 0.05 -0.00 0.00 0.21 0.00 0.00 27.48 27.79 2kk0 h GLN 47 CO -0.01 -0.08 -0.03 0.87 -1.93 0.00 0.00 178.83 177.66 2kk0 h LYS 48 N -0.35 0.00 -0.01 1.69 1.57 -0.32 -1.14 116.57 118.00 2kk0 h LYS 48 Ca -0.03 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.75 2kk0 h LYS 48 Cb 0.27 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.58 2kk0 h LYS 48 CO 0.04 0.03 -0.02 2.89 -0.57 0.00 0.00 179.45 181.82 2kk0 n ARG 49 N -4.41 1.46 0.00 3.15 1.85 -0.71 -4.92 116.66 113.09 2kk0 n ARG 49 Ca -0.03 -0.74 0.00 0.00 -1.00 0.00 0.00 57.85 56.08 2kk0 n ARG 49 Cb 0.11 -1.48 0.00 0.00 -1.05 0.00 0.00 32.46 30.04 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 1.16 1.86 2.88 2.89 0.00 -0.43 -5.08 105.19 108.47 2kk0 n GLY 50 Ca 0.19 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 46.12 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 -0.65 0.51 2.61 -1.32 0.83 -5.00 115.64 110.62 2kk0 s THR 51 Ca 0.00 -0.82 -0.16 0.00 -1.21 0.00 0.00 61.69 59.50 2kk0 s THR 51 Cb 0.00 -0.34 -0.08 0.00 -1.51 0.00 0.00 72.50 70.57 2kk0 s THR 51 CO 0.00 -0.31 0.97 -2.16 -2.21 0.00 0.00 174.62 170.90 2kk0 s PRO 52 N 1.30 3.93 -0.26 7.08 0.04 -1.26 -3.08 135.00 142.76 2kk0 s PRO 52 Ca 0.21 0.92 -0.12 0.00 0.04 0.00 0.00 61.00 62.05 2kk0 s PRO 52 Cb -0.06 -2.16 -0.05 0.00 0.04 0.00 0.00 34.50 32.28 2kk0 s PRO 52 CO -0.06 -0.25 0.22 0.08 0.04 0.00 0.00 177.00 177.03 2kk0 s VAL 53 N -2.61 5.30 0.00 -0.36 1.01 -1.26 -4.98 120.40 117.50 2kk0 s VAL 53 Ca 0.58 0.28 0.00 0.00 0.00 0.00 0.00 61.98 62.84 2kk0 s VAL 53 Cb -0.10 -3.56 0.00 0.00 0.00 0.00 0.00 36.38 32.72 2kk0 s VAL 53 CO 0.31 0.27 0.00 0.59 0.00 0.00 0.00 175.10 176.28 2kk0 n ASN 54 N 4.75 0.00 -4.85 3.32 4.13 -1.26 -4.77 115.26 116.58 2kk0 n ASN 54 Ca -0.13 0.00 -0.24 0.00 1.68 0.00 0.00 54.58 55.89 2kk0 n ASN 54 Cb 0.52 -0.24 -0.04 0.00 -1.54 0.00 0.00 39.78 38.48 2kk0 n ASN 54 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 2kk0 s ARG 55 N -0.48 3.05 -0.12 3.52 1.70 -1.26 0.37 118.95 125.72 2kk0 s ARG 55 Ca 0.00 -0.90 -0.04 0.00 -0.47 0.00 0.00 55.73 54.32 2kk0 s ARG 55 Cb 0.00 -2.68 -0.04 0.00 -0.57 0.00 0.00 34.95 31.67 2kk0 s ARG 55 CO 0.00 0.45 0.03 0.42 -1.08 0.00 0.00 175.30 175.11 2kk0 s ILE 56 N -1.94 4.52 0.44 4.99 1.01 -1.26 -4.90 121.20 124.05 2kk0 s ILE 56 Ca 0.33 -0.15 -0.25 0.00 0.00 0.00 0.00 60.65 60.57 2kk0 s ILE 56 Cb -0.09 -2.96 -0.08 0.00 0.01 0.00 0.00 42.46 39.34 2kk0 s ILE 56 CO 0.25 0.56 1.32 -2.16 0.00 0.00 0.00 174.94 174.91 2kk0 s PRO 57 N -0.43 3.79 0.14 2.79 0.04 -1.26 -4.81 135.00 135.26 2kk0 s PRO 57 Ca 0.09 2.17 0.10 0.00 0.04 0.00 0.00 61.00 63.40 2kk0 s PRO 57 Cb -0.12 -2.64 -0.04 0.00 0.04 0.00 0.00 34.50 31.74 2kk0 s PRO 57 CO 0.02 -0.65 -0.21 0.42 0.04 0.00 0.00 177.00 176.63 2kk0 s ILE 58 N -1.29 2.63 -0.11 0.56 -1.09 -1.26 -1.70 121.20 118.94 2kk0 s ILE 58 Ca 0.60 -1.67 -0.07 0.00 -2.23 0.00 0.00 60.65 57.28 2kk0 s ILE 58 Cb -0.38 -2.21 0.04 0.00 -1.58 0.00 0.00 42.46 38.33 2kk0 s ILE 58 CO 0.48 0.05 0.28 -0.32 -1.23 0.00 0.00 174.94 174.20 2kk0 s MET 59 N -2.26 0.26 -1.51 2.79 -2.45 0.38 -4.85 119.30 111.66 2kk0 s MET 59 Ca 0.18 0.54 -0.13 0.00 -1.25 0.00 0.00 55.69 55.03 2kk0 s MET 59 Cb -0.10 -0.05 0.08 0.00 1.25 0.00 0.00 34.83 36.01 2kk0 s MET 59 CO 0.09 -0.14 0.97 0.00 1.05 0.00 0.00 175.02 176.99 2kk0 n ALA 60 N 3.97 -1.26 -0.82 4.11 0.00 -1.26 -0.72 120.51 124.54 2kk0 n ALA 60 Ca -0.22 0.22 0.00 0.00 0.00 0.00 0.00 53.44 53.43 2kk0 n ALA 60 Cb 0.54 -4.51 0.00 0.00 0.00 0.00 0.00 19.45 15.49 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 -4.65 -0.09 -4.43 0.00 4.76 -1.26 -4.99 118.16 107.49 2kk0 n LYS 61 Ca 0.03 0.02 -0.26 0.00 -2.87 0.00 0.00 58.31 55.24 2kk0 n LYS 61 Cb 0.53 -3.39 -0.11 0.00 -1.84 0.00 0.00 35.03 30.22 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 -0.46 1.54 0.25 1.97 1.03 0.11 -4.92 119.66 119.18 2kk0 s GLN 62 Ca 0.00 -1.58 -0.30 0.00 0.04 0.00 0.00 55.36 53.52 2kk0 s GLN 62 Cb 0.00 -1.80 -0.09 0.00 0.03 0.00 0.00 33.01 31.15 2kk0 s GLN 62 CO 0.00 0.38 1.09 0.54 -2.54 0.00 0.00 175.29 174.76 2kk0 s VAL 63 N -1.90 3.61 -0.55 3.63 0.11 -1.26 -0.47 120.40 123.57 2kk0 s VAL 63 Ca 0.23 1.56 -0.27 0.00 -2.93 0.00 0.00 61.98 60.57 2kk0 s VAL 63 Cb -0.07 -3.99 -0.03 0.00 -1.53 0.00 0.00 36.38 30.76 2kk0 s VAL 63 CO 0.11 0.34 1.93 -0.22 -3.33 0.00 0.00 175.10 173.93 2kk0 s LEU 64 N -1.13 3.34 -0.86 2.54 2.96 -0.69 -4.82 118.68 120.02 2kk0 s LEU 64 Ca 0.46 0.58 -0.25 0.00 -0.22 0.00 0.00 54.13 54.69 2kk0 s LEU 64 Cb -0.31 -2.67 -0.17 0.00 0.50 0.00 0.00 46.19 43.54 2kk0 s LEU 64 CO 0.39 -2.35 2.33 0.47 -1.32 0.00 0.00 176.35 175.87 2kk0 n ASP 65 N 12.82 1.57 -0.19 3.68 9.92 -1.26 -4.79 116.55 138.30 2kk0 n ASP 65 Ca 0.23 -1.71 -0.01 0.00 -0.53 0.00 0.00 54.79 52.77 2kk0 n ASP 65 Cb 0.52 -1.64 0.09 0.00 -0.64 0.00 0.00 41.12 39.45 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 22.23 0.22 -0.13 0.64 3.38 -1.96 0.20 115.31 139.89 2kk0 h LEU 66 Ca 0.00 0.07 0.03 0.00 0.09 0.00 0.00 57.88 58.07 2kk0 h LEU 66 Cb 1.00 0.05 -0.02 0.00 0.09 0.00 0.00 40.66 41.78 2kk0 h LEU 66 CO 1.02 0.14 -0.03 0.15 0.09 0.00 0.00 178.44 179.81 2kk0 h PHE 67 N 0.40 -0.06 -0.36 1.13 3.57 -1.92 -1.65 116.94 118.06 2kk0 h PHE 67 Ca 0.28 0.01 -0.13 0.00 3.53 0.00 0.00 57.97 61.67 2kk0 h PHE 67 Cb 0.33 0.05 -0.01 0.00 2.79 0.00 0.00 35.95 39.11 2kk0 h PHE 67 CO -0.16 -0.05 -0.28 0.52 -2.23 0.00 0.00 178.31 176.10 2kk0 h MET 68 N 0.01 0.82 -0.55 1.11 2.86 -1.85 -2.73 114.93 114.59 2kk0 h MET 68 Ca 0.06 -0.41 0.07 0.00 -2.06 0.00 0.00 59.70 57.36 2kk0 h MET 68 Cb 0.09 0.00 -0.06 0.00 0.06 0.00 0.00 31.60 31.70 2kk0 h MET 68 CO -0.13 1.04 0.25 1.25 1.06 0.00 0.00 176.91 180.38 2kk0 h LEU 69 N 0.61 0.31 -0.27 1.22 5.85 -0.50 -1.11 115.31 121.43 2kk0 h LEU 69 Ca 0.07 0.05 0.03 0.00 0.84 0.00 0.00 57.88 58.86 2kk0 h LEU 69 Cb 0.86 -0.00 -0.03 0.00 0.37 0.00 0.00 40.66 41.86 2kk0 h LEU 69 CO 0.07 0.21 0.10 0.22 -0.34 0.00 0.00 178.44 178.70 2kk0 h TYR 70 N 0.47 0.18 0.48 1.25 3.20 -1.21 -2.08 116.97 119.26 2kk0 h TYR 70 Ca 0.26 0.01 -0.02 0.00 3.14 0.00 0.00 58.73 62.13 2kk0 h TYR 70 Cb 0.24 -0.04 -0.01 0.00 1.54 0.00 0.00 36.73 38.45 2kk0 h TYR 70 CO -0.13 0.09 -0.33 0.28 -1.64 0.00 0.00 178.16 176.43 2kk0 h VAL 71 N 0.23 0.33 -0.98 1.81 2.07 -1.09 -0.68 116.25 117.94 2kk0 h VAL 71 Ca 0.11 0.00 0.06 0.00 0.82 0.00 0.00 66.70 67.69 2kk0 h VAL 71 Cb 0.07 0.33 -0.06 0.00 -1.52 0.00 0.00 31.29 30.10 2kk0 h VAL 71 CO -0.11 0.00 0.63 -0.07 0.02 0.00 0.00 177.57 178.05 2kk0 h LEU 72 N -0.78 1.03 -0.13 2.57 -0.00 -1.19 -0.74 115.31 116.06 2kk0 h LEU 72 Ca -0.05 0.01 -0.08 0.00 -0.00 0.00 0.00 57.88 57.75 2kk0 h LEU 72 Cb 0.65 -0.22 0.00 0.00 -0.00 0.00 0.00 40.66 41.10 2kk0 h LEU 72 CO 0.03 0.67 -0.25 0.58 -0.00 0.00 0.00 178.44 179.47 2kk0 h VAL 73 N 1.17 1.37 -0.18 1.22 2.07 -1.28 -3.26 116.25 117.36 2kk0 h VAL 73 Ca 0.42 -1.50 -0.14 0.00 0.82 0.00 0.00 66.70 66.29 2kk0 h VAL 73 Cb 0.12 2.01 -0.01 0.00 -1.52 0.00 0.00 31.29 31.90 2kk0 h VAL 73 CO -0.16 0.44 -0.50 0.71 0.02 0.00 0.00 177.57 178.09 2kk0 h THR 74 N 0.00 1.32 -0.22 2.57 1.35 -0.83 -2.94 112.91 114.17 2kk0 h THR 74 Ca 0.01 -1.72 -0.02 0.00 -0.55 0.00 0.00 66.41 64.12 2kk0 h THR 74 Cb 0.83 1.73 -0.01 0.00 -1.73 0.00 0.00 68.15 68.97 2kk0 h THR 74 CO 0.06 0.53 0.03 1.05 -0.25 0.00 0.00 175.52 176.94 2kk0 h GLU 75 N 0.38 0.31 0.00 4.72 4.11 -1.24 -2.44 114.58 120.42 2kk0 h GLU 75 Ca 0.02 -0.04 -0.06 0.00 0.07 0.00 0.00 59.36 59.34 2kk0 h GLU 75 Cb 1.01 -0.06 -0.01 0.00 0.50 0.00 0.00 28.75 30.19 2kk0 h GLU 75 CO 0.09 0.31 -0.29 0.87 0.07 0.00 0.00 179.01 180.06 2kk0 h LYS 76 N 0.31 0.00 0.00 1.06 1.79 -1.56 -3.47 116.57 114.70 2kk0 h LYS 76 Ca 0.07 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.54 2kk0 h LYS 76 Cb 0.16 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.81 2kk0 h LYS 76 CO -0.00 0.29 0.00 0.41 -1.08 0.00 0.00 179.45 179.07 2kk0 n GLY 77 N 0.24 1.54 0.00 3.86 0.00 -0.92 -4.93 105.19 104.99 2kk0 n GLY 77 Ca 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 46.02 45.96 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 2.81 0.19 -0.02 0.00 -1.15 -4.77 105.19 102.26 2kk0 n GLY 78 Ca 0.00 -1.39 -0.08 0.00 0.00 0.00 0.00 46.02 44.55 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 -0.47 -0.55 0.99 5.85 -1.92 -1.93 115.31 117.28 2kk0 h LEU 79 Ca 0.00 0.10 -0.16 0.00 0.84 0.00 0.00 57.88 58.66 2kk0 h LEU 79 Cb 0.00 0.24 -0.01 0.00 0.37 0.00 0.00 40.66 41.26 2kk0 h LEU 79 CO 0.00 -0.18 -0.58 0.58 -0.34 0.00 0.00 178.44 177.91 2kk0 h VAL 80 N -0.14 1.34 -0.19 1.05 2.07 -1.93 -2.07 116.25 116.38 2kk0 h VAL 80 Ca 0.12 -1.88 0.04 0.00 0.82 0.00 0.00 66.70 65.81 2kk0 h VAL 80 Cb 0.32 1.87 -0.04 0.00 -1.52 0.00 0.00 31.29 31.92 2kk0 h VAL 80 CO -0.29 0.57 -0.09 -0.08 0.02 0.00 0.00 177.57 177.70 2kk0 h GLU 81 N 0.34 -0.06 -0.70 1.57 4.22 -1.82 0.16 114.58 118.28 2kk0 h GLU 81 Ca -0.00 0.00 0.02 0.00 0.08 0.00 0.00 59.36 59.46 2kk0 h GLU 81 Cb 1.12 0.01 -0.04 0.00 0.50 0.00 0.00 28.75 30.34 2kk0 h GLU 81 CO 0.10 -0.04 0.46 0.28 -2.18 0.00 0.00 179.01 177.63 2kk0 h VAL 82 N -0.07 1.16 -0.44 0.32 2.07 -1.23 -0.71 116.25 117.36 2kk0 h VAL 82 Ca 0.10 -0.32 -0.11 0.00 0.82 0.00 0.00 66.70 67.20 2kk0 h VAL 82 Cb 0.22 0.16 -0.01 0.00 -1.52 0.00 0.00 31.29 30.13 2kk0 h VAL 82 CO -0.23 0.17 -0.14 0.40 0.02 0.00 0.00 177.57 177.78 2kk0 h ILE 83 N 0.92 1.27 -0.16 4.57 2.04 -0.59 0.13 117.51 125.70 2kk0 h ILE 83 Ca 0.26 -1.27 -0.07 0.00 1.00 0.00 0.00 64.86 64.78 2kk0 h ILE 83 Cb -0.06 1.18 -0.00 0.00 -0.74 0.00 0.00 36.82 37.20 2kk0 h ILE 83 CO -0.06 0.43 -0.18 0.78 0.00 0.00 0.00 178.15 179.12 2kk0 h ASN 84 N 0.70 0.43 1.24 1.72 2.35 -0.33 -3.05 115.58 118.64 2kk0 h ASN 84 Ca 0.11 -0.49 0.00 0.00 -0.55 0.00 0.00 56.30 55.36 2kk0 h ASN 84 Cb 0.69 -0.12 0.00 0.00 0.05 0.00 0.00 38.32 38.94 2kk0 h ASN 84 CO 0.05 0.83 0.00 0.11 -1.65 0.00 0.00 177.43 176.77 2kk0 h LYS 85 N 0.03 0.00 -3.77 0.81 1.79 -1.18 -3.47 116.57 110.79 2kk0 h LYS 85 Ca 0.02 0.00 -0.21 0.00 -2.18 0.00 0.00 60.65 58.28 2kk0 h LYS 85 Cb 0.72 0.00 -0.02 0.00 -1.58 0.00 0.00 32.23 31.35 2kk0 h LYS 85 CO 0.04 0.00 -0.27 1.63 -1.08 0.00 0.00 179.45 179.78 2kk0 n LYS 86 N -2.61 -2.24 -0.29 3.15 5.02 0.45 -4.82 118.16 116.82 2kk0 n LYS 86 Ca 0.03 0.53 -0.05 0.00 -2.02 0.00 0.00 58.31 56.80 2kk0 n LYS 86 Cb 0.36 -5.08 0.03 0.00 -0.02 0.00 0.00 35.03 30.32 2kk0 n LYS 86 CO 0.00 0.00 0.00 1.47 -0.52 0.00 0.00 177.40 178.35 2kk0 n LEU 87 N -2.67 4.01 0.17 -0.35 -0.00 -1.20 -4.43 117.00 112.52 2kk0 n LEU 87 Ca -0.12 -2.02 0.10 0.00 -0.00 0.00 0.00 56.01 53.97 2kk0 n LEU 87 Cb 0.57 -0.65 0.54 0.00 -0.00 0.00 0.00 43.42 43.89 2kk0 n LEU 87 CO 0.15 0.68 0.84 -0.50 -0.00 0.00 0.00 177.39 178.55 2kk0 h TRP 88 N 0.34 0.00 -0.87 1.47 4.06 -1.88 0.65 115.95 119.72 2kk0 h TRP 88 Ca 0.12 0.00 0.14 0.00 2.06 0.00 0.00 58.89 61.20 2kk0 h TRP 88 Cb 1.29 0.00 -0.09 0.00 -1.00 0.00 0.00 29.16 29.36 2kk0 h TRP 88 CO 0.32 0.00 0.48 0.07 -3.56 0.00 0.00 178.44 175.74 2kk0 h ARG 89 N 0.00 0.68 -0.34 0.49 0.11 -1.99 0.15 114.38 113.48 2kk0 h ARG 89 Ca 0.00 -0.04 -0.01 0.00 0.10 0.00 0.00 59.98 60.03 2kk0 h ARG 89 Cb 0.21 -0.15 -0.02 0.00 1.11 0.00 0.00 29.97 31.12 2kk0 h ARG 89 CO 0.00 0.45 0.17 0.93 0.10 0.00 0.00 179.97 181.62 2kk0 h GLU 90 N 0.71 0.48 -0.13 0.08 4.39 -1.25 -1.23 114.58 117.63 2kk0 h GLU 90 Ca 0.46 -0.07 -0.03 0.00 0.34 0.00 0.00 59.36 60.06 2kk0 h GLU 90 Cb 0.59 -0.09 -0.00 0.00 -0.10 0.00 0.00 28.75 29.15 2kk0 h GLU 90 CO -0.33 0.43 -0.05 0.82 -1.16 0.00 0.00 179.01 178.73 2kk0 h ILE 91 N 0.41 1.30 -0.35 3.13 1.08 -1.46 0.16 117.51 121.78 2kk0 h ILE 91 Ca 0.12 -1.03 -0.04 0.00 -0.39 0.00 0.00 64.86 63.52 2kk0 h ILE 91 Cb 0.10 1.71 -0.01 0.00 -3.07 0.00 0.00 36.82 35.55 2kk0 h ILE 91 CO -0.02 0.30 0.08 0.74 -0.69 0.00 0.00 178.15 178.56 2kk0 h THR 92 N -0.06 1.23 -0.23 -0.27 2.02 -0.77 -2.87 112.91 111.96 2kk0 h THR 92 Ca 0.03 -0.77 -0.09 0.00 0.77 0.00 0.00 66.41 66.34 2kk0 h THR 92 Cb 0.49 1.06 -0.01 0.00 -1.74 0.00 0.00 68.15 67.94 2kk0 h THR 92 CO 0.02 0.26 -0.26 0.50 0.37 0.00 0.00 175.52 176.41 2kk0 h LYS 93 N 0.42 0.43 0.00 6.66 1.63 -1.22 -2.54 116.57 121.95 2kk0 h LYS 93 Ca 0.11 -0.16 -0.00 0.00 -0.85 0.00 0.00 60.65 59.74 2kk0 h LYS 93 Cb 0.31 -0.03 -0.00 0.00 -0.60 0.00 0.00 32.23 31.92 2kk0 h LYS 93 CO 0.00 0.66 -0.02 0.78 -3.45 0.00 0.00 179.45 177.43 2kk0 h GLY 94 N 1.02 0.00 -1.53 5.01 0.00 -0.74 0.13 103.07 106.96 2kk0 h GLY 94 Ca 0.06 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.39 2kk0 h GLY 94 CO 0.05 0.00 0.00 1.04 0.00 0.00 0.00 176.54 177.63 2kk0 n LEU 95 N -4.03 2.23 -0.45 3.11 4.77 -0.99 -4.88 117.00 116.76 2kk0 n LEU 95 Ca -0.03 -1.12 -0.06 0.00 -0.03 0.00 0.00 56.01 54.77 2kk0 n LEU 95 Cb 0.10 -0.35 -0.03 0.00 -2.33 0.00 0.00 43.42 40.82 2kk0 n LEU 95 CO 0.30 0.43 -0.06 -3.20 -1.33 0.00 0.00 177.39 173.53 2kk0 n ASN 96 N 0.40 -4.74 -4.81 -1.43 2.85 0.44 -4.99 115.26 102.98 2kk0 n ASN 96 Ca 0.11 0.15 -0.33 0.00 -0.11 0.00 0.00 54.58 54.40 2kk0 n ASN 96 Cb 0.42 -2.75 -0.04 0.00 1.24 0.00 0.00 39.78 38.65 2kk0 n ASN 96 CO 0.00 0.00 0.00 -0.76 -2.11 0.00 0.00 177.26 174.39 2kk0 s LEU 97 N -1.33 3.81 0.40 1.20 1.43 -1.00 -5.01 118.68 118.18 2kk0 s LEU 97 Ca 0.00 1.81 -0.23 0.00 -1.03 0.00 0.00 54.13 54.68 2kk0 s LEU 97 Cb 0.00 -4.55 -0.10 0.00 0.03 0.00 0.00 46.19 41.58 2kk0 s LEU 97 CO 0.00 -0.69 1.00 -2.16 0.23 0.00 0.00 176.35 174.73 2kk0 s PRO 98 N -3.40 4.21 0.00 1.29 0.04 -1.26 -4.43 135.00 131.45 2kk0 s PRO 98 Ca 0.65 1.35 0.06 0.00 0.04 0.00 0.00 61.00 63.09 2kk0 s PRO 98 Cb -0.14 -2.43 0.33 0.00 0.04 0.00 0.00 34.50 32.30 2kk0 s PRO 98 CO 0.21 -0.07 1.06 -2.37 0.04 0.00 0.00 177.00 175.87 2kk0 n THR 99 N -0.22 0.00 0.63 1.26 5.66 -1.26 -3.19 114.28 117.16 2kk0 n THR 99 Ca 0.06 0.00 0.13 0.00 -3.05 0.00 0.00 64.05 61.19 2kk0 n THR 99 Cb 0.51 -0.19 0.41 0.00 -1.55 0.00 0.00 70.33 69.51 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 -0.60 0.82 -4.55 1.09 2.88 -1.26 -4.75 113.62 107.24 2kk0 n SER 100 Ca 0.04 0.58 -0.39 0.00 -1.33 0.00 0.00 58.87 57.77 2kk0 n SER 100 Cb 0.02 -0.80 -0.03 0.00 -0.75 0.00 0.00 64.21 62.65 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 -3.10 3.42 0.27 2.46 1.01 -1.19 -4.83 121.20 119.24 2kk0 s ILE 101 Ca 0.11 0.21 -0.04 0.00 0.00 0.00 0.00 60.65 60.93 2kk0 s ILE 101 Cb 0.12 -4.12 0.27 0.00 0.01 0.00 0.00 42.46 38.74 2kk0 s ILE 101 CO 0.60 -1.09 1.92 0.74 0.00 0.00 0.00 174.94 177.11 2kk0 h THR 102 N 6.75 1.19 -0.60 2.92 2.02 -1.91 -2.71 112.91 120.57 2kk0 h THR 102 Ca -0.25 -0.43 0.00 0.00 0.77 0.00 0.00 66.41 66.50 2kk0 h THR 102 Cb 1.14 -0.16 0.00 0.00 -1.74 0.00 0.00 68.15 67.38 2kk0 h THR 102 CO 1.23 0.23 0.00 -1.54 0.37 0.00 0.00 175.52 175.81 2kk0 n SER 103 N -4.43 3.97 0.06 4.18 3.41 -1.26 -4.66 113.62 114.89 2kk0 n SER 103 Ca 0.13 -2.25 -0.12 0.00 -0.26 0.00 0.00 58.87 56.37 2kk0 n SER 103 Cb 0.08 -0.50 -0.07 0.00 -0.26 0.00 0.00 64.21 63.45 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 4.05 -0.86 -0.95 7.33 0.00 -1.89 0.70 119.26 127.64 2kk0 h ALA 104 Ca 0.00 -0.07 0.19 0.00 0.00 0.00 0.00 54.91 55.03 2kk0 h ALA 104 Cb 1.15 0.81 -0.08 0.00 0.00 0.00 0.00 17.79 19.67 2kk0 h ALA 104 CO 0.13 -0.96 0.61 0.00 0.00 0.00 0.00 179.25 179.03 2kk0 h ALA 105 N -0.77 1.98 -0.00 0.00 0.00 -1.84 -0.89 119.26 117.74 2kk0 h ALA 105 Ca 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 54.91 54.93 2kk0 h ALA 105 Cb 0.54 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.28 2kk0 h ALA 105 CO -0.24 -0.29 -0.09 0.35 0.00 0.00 0.00 179.25 178.99 2kk0 h PHE 106 N 0.57 0.09 -0.14 0.00 3.57 -1.75 -3.08 116.94 116.20 2kk0 h PHE 106 Ca 0.51 -0.05 -0.01 0.00 3.53 0.00 0.00 57.97 61.96 2kk0 h PHE 106 Cb 1.03 -0.01 -0.01 0.00 2.79 0.00 0.00 35.95 39.76 2kk0 h PHE 106 CO -0.00 0.84 0.07 1.15 -2.23 0.00 0.00 178.31 178.13 2kk0 h THR 107 N -0.68 1.13 -0.22 4.41 2.02 -0.41 -0.52 112.91 118.63 2kk0 h THR 107 Ca -0.01 -0.37 0.04 0.00 0.77 0.00 0.00 66.41 66.84 2kk0 h THR 107 Cb 0.86 1.11 -0.04 0.00 -1.74 0.00 0.00 68.15 68.35 2kk0 h THR 107 CO 0.02 0.12 -0.05 -0.07 0.37 0.00 0.00 175.52 175.90 2kk0 h LEU 108 N 0.10 -0.20 -0.56 2.58 3.38 -1.32 -0.48 115.31 118.80 2kk0 h LEU 108 Ca 0.05 0.07 0.03 0.00 0.09 0.00 0.00 57.88 58.12 2kk0 h LEU 108 Cb 0.13 0.14 -0.04 0.00 0.09 0.00 0.00 40.66 40.97 2kk0 h LEU 108 CO -0.01 -0.07 0.32 -0.09 0.09 0.00 0.00 178.44 178.69 2kk0 h ARG 109 N 0.00 0.61 0.34 1.13 2.43 -1.43 -0.38 114.38 117.08 2kk0 h ARG 109 Ca 0.11 -0.04 -0.02 0.00 -0.81 0.00 0.00 59.98 59.22 2kk0 h ARG 109 Cb 0.16 -0.14 0.00 0.00 -0.42 0.00 0.00 29.97 29.57 2kk0 h ARG 109 CO -0.23 0.41 -0.17 1.15 -1.51 0.00 0.00 179.97 179.63 2kk0 h THR 110 N 0.63 0.67 -0.51 0.20 2.02 -0.57 -1.23 112.91 114.13 2kk0 h THR 110 Ca 0.23 -0.09 -0.09 0.00 0.77 0.00 0.00 66.41 67.24 2kk0 h THR 110 Cb 0.07 0.72 -0.02 0.00 -1.74 0.00 0.00 68.15 67.18 2kk0 h THR 110 CO -0.12 0.02 -0.04 1.56 0.37 0.00 0.00 175.52 177.31 2kk0 h GLN 111 N -0.51 0.89 -0.14 6.66 1.08 -1.04 -1.95 115.11 120.09 2kk0 h GLN 111 Ca -0.05 -0.27 0.02 0.00 -1.45 0.00 0.00 58.65 56.90 2kk0 h GLN 111 Cb 0.38 -0.09 -0.02 0.00 -0.05 0.00 0.00 27.48 27.71 2kk0 h GLN 111 CO 0.08 0.91 -0.01 -0.92 -0.95 0.00 0.00 178.83 177.93 2kk0 h TYR 112 N 0.81 -0.03 -0.99 2.96 5.03 -1.00 -1.76 116.97 121.98 2kk0 h TYR 112 Ca 0.15 0.01 0.07 0.00 2.58 0.00 0.00 58.73 61.54 2kk0 h TYR 112 Cb 0.54 0.04 -0.07 0.00 1.55 0.00 0.00 36.73 38.79 2kk0 h TYR 112 CO 0.03 -0.03 0.64 1.98 -1.32 0.00 0.00 178.16 179.46 2kk0 h MET 113 N 0.03 1.11 0.08 1.82 4.05 -0.92 0.37 114.93 121.47 2kk0 h MET 113 Ca 0.07 -0.07 -0.00 0.00 -0.28 0.00 0.00 59.70 59.42 2kk0 h MET 113 Cb 0.09 -0.25 0.00 0.00 -0.80 0.00 0.00 31.60 30.64 2kk0 h MET 113 CO -0.12 0.74 -0.04 0.87 0.23 0.00 0.00 176.91 178.59 2kk0 h LYS 114 N 1.15 -0.10 0.00 0.39 1.57 -0.95 -3.37 116.57 115.26 2kk0 h LYS 114 Ca 0.43 0.01 -0.27 0.00 -1.87 0.00 0.00 60.65 58.95 2kk0 h LYS 114 Cb 0.19 0.02 -0.04 0.00 0.08 0.00 0.00 32.23 32.48 2kk0 h LYS 114 CO -0.17 0.11 -1.88 0.66 -0.57 0.00 0.00 179.45 177.60 2kk0 n TYR 115 N -5.05 0.00 0.09 -1.35 4.01 -0.70 -4.79 117.16 109.37 2kk0 n TYR 115 Ca -0.08 0.00 0.05 0.00 -0.16 0.00 0.00 57.90 57.71 2kk0 n TYR 115 Cb 0.15 -0.58 -0.02 0.00 -0.31 0.00 0.00 39.34 38.58 2kk0 n TYR 115 CO 0.00 0.00 0.00 -0.07 -0.46 0.00 0.00 176.86 176.33 2kk0 h LEU 116 N -0.59 0.00 -0.22 7.72 3.38 -0.63 -3.38 115.31 121.58 2kk0 h LEU 116 Ca -0.41 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 57.56 2kk0 h LEU 116 Cb 1.34 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 42.08 2kk0 h LEU 116 CO -0.25 0.33 0.12 0.22 0.09 0.00 0.00 178.44 178.95 2kk0 h TYR 117 N 0.00 0.31 -0.65 1.13 3.20 -0.68 -1.24 116.97 119.05 2kk0 h TYR 117 Ca -0.07 -0.01 0.14 0.00 3.14 0.00 0.00 58.73 61.93 2kk0 h TYR 117 Cb 1.31 -0.10 -0.04 0.00 1.54 0.00 0.00 36.73 39.44 2kk0 h TYR 117 CO 0.00 0.28 0.44 -1.00 -1.64 0.00 0.00 178.16 176.24 2kk0 h PRO 118 N 0.25 0.27 -0.11 1.82 0.13 -1.80 -1.70 132.00 130.86 2kk0 h PRO 118 Ca 0.08 -0.02 -0.24 0.00 -0.87 0.00 0.00 66.00 64.96 2kk0 h PRO 118 Cb 0.07 -0.06 0.01 0.00 0.13 0.00 0.00 31.00 31.15 2kk0 h PRO 118 CO -0.01 0.18 -0.86 -0.92 -0.23 0.00 0.00 178.00 176.15 2kk0 h TYR 119 N 0.27 1.05 0.49 1.56 3.20 -1.58 -2.33 116.97 119.64 2kk0 h TYR 119 Ca 0.31 -0.50 -0.02 0.00 3.14 0.00 0.00 58.73 61.66 2kk0 h TYR 119 Cb 0.84 -0.15 0.00 0.00 1.54 0.00 0.00 36.73 38.97 2kk0 h TYR 119 CO -0.00 1.33 -0.24 1.49 -1.64 0.00 0.00 178.16 179.11 2kk0 h GLU 120 N 0.49 -0.64 -0.08 1.82 4.22 -0.38 0.10 114.58 120.12 2kk0 h GLU 120 Ca -0.08 0.04 -0.05 0.00 0.08 0.00 0.00 59.36 59.36 2kk0 h GLU 120 Cb 1.50 0.14 -0.01 0.00 0.50 0.00 0.00 28.75 30.88 2kk0 h GLU 120 CO 0.17 -0.41 -0.16 0.00 -2.18 0.00 0.00 179.01 176.43 2kk0 h GLU 122 N 0.12 -0.07 -0.01 0.00 4.57 -1.25 -3.02 114.58 114.93 2kk0 h GLU 122 Ca 0.02 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.21 2kk0 h GLU 122 Cb 0.37 0.02 0.00 0.00 -0.16 0.00 0.00 28.75 28.97 2kk0 h GLU 122 CO 0.02 0.54 -0.33 1.63 -1.18 0.00 0.00 179.01 179.70 2kk0 n LYS 123 N -4.80 0.59 0.10 1.92 4.76 0.34 -4.72 118.16 116.35 2kk0 n LYS 123 Ca -0.08 -0.34 0.00 0.00 -2.87 0.00 0.00 58.31 55.01 2kk0 n LYS 123 Cb 0.32 -1.49 0.00 0.00 -1.84 0.00 0.00 35.03 32.01 2kk0 n LYS 123 CO 0.00 0.00 0.00 0.54 -1.37 0.00 0.00 177.40 176.57 2kk0 n ARG 124 N -0.91 0.00 -1.65 1.97 5.12 0.64 -5.05 116.66 116.78 2kk0 n ARG 124 Ca 0.10 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 56.02 2kk0 n ARG 124 Cb 0.34 0.00 0.00 0.00 -1.16 0.00 0.00 32.46 31.64 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 1.18 0.81 0.17 -0.13 0.00 0.46 -4.94 105.19 102.74 2kk0 n GLY 125 Ca 0.00 -0.44 -0.20 0.00 0.00 0.00 0.00 46.02 45.39 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 0.00 0.77 -8.06 0.99 3.38 -1.87 -3.45 115.31 107.07 2kk0 h LEU 126 Ca 0.00 -0.69 -0.58 0.00 0.09 0.00 0.00 57.88 56.70 2kk0 h LEU 126 Cb 0.70 -0.24 -0.34 0.00 0.09 0.00 0.00 40.66 40.87 2kk0 h LEU 126 CO 0.00 1.50 -0.84 -0.44 0.09 0.00 0.00 178.44 178.76 2kk0 s SER 127 N -7.32 2.32 0.49 -0.43 0.01 -1.26 -4.90 113.70 102.61 2kk0 s SER 127 Ca -0.08 -0.40 -0.16 0.00 1.31 0.00 0.00 55.95 56.61 2kk0 s SER 127 Cb 0.07 -1.05 -0.08 0.00 0.21 0.00 0.00 66.02 65.16 2kk0 s SER 127 CO 0.91 0.05 0.95 0.20 0.41 0.00 0.00 173.24 175.76 2kk0 s ASN 128 N 0.76 6.64 0.39 2.44 0.01 -1.26 -4.79 114.94 119.13 2kk0 s ASN 128 Ca -0.12 1.51 0.10 0.00 -0.71 0.00 0.00 52.86 53.65 2kk0 s ASN 128 Cb -0.16 -2.48 0.81 0.00 0.41 0.00 0.00 41.25 39.83 2kk0 s ASN 128 CO 0.02 -0.53 1.92 1.55 -1.51 0.00 0.00 177.10 178.55 2kk0 h PRO 129 N 1.09 0.19 0.26 -0.60 0.13 -2.00 -2.21 132.00 128.86 2kk0 h PRO 129 Ca -0.47 -0.04 -0.01 0.00 -0.87 0.00 0.00 66.00 64.60 2kk0 h PRO 129 Cb 1.18 -0.03 0.00 0.00 0.13 0.00 0.00 31.00 32.29 2kk0 h PRO 129 CO 0.62 0.35 -0.12 -0.91 -0.23 0.00 0.00 178.00 177.70 2kk0 h ASN 130 N 0.18 -0.30 -0.14 1.44 2.35 -2.02 -2.82 115.58 114.27 2kk0 h ASN 130 Ca 0.04 -0.15 -0.03 0.00 -0.55 0.00 0.00 56.30 55.60 2kk0 h ASN 130 Cb 0.39 0.08 -0.01 0.00 0.05 0.00 0.00 38.32 38.82 2kk0 h ASN 130 CO 0.02 -0.01 -0.00 1.05 -1.65 0.00 0.00 177.43 176.84 2kk0 h GLU 131 N -0.59 0.37 -0.16 0.81 4.11 -1.96 -3.05 114.58 114.10 2kk0 h GLU 131 Ca -0.04 -0.06 0.05 0.00 0.07 0.00 0.00 59.36 59.38 2kk0 h GLU 131 Cb 0.43 -0.06 -0.06 0.00 0.50 0.00 0.00 28.75 29.56 2kk0 h GLU 131 CO 0.06 0.40 -0.19 1.25 0.07 0.00 0.00 179.01 180.59 2kk0 h LEU 132 N 0.36 -0.61 -0.26 3.06 5.85 -1.24 -1.84 115.31 120.63 2kk0 h LEU 132 Ca 0.08 0.11 0.01 0.00 0.84 0.00 0.00 57.88 58.92 2kk0 h LEU 132 Cb 0.24 0.28 -0.02 0.00 0.37 0.00 0.00 40.66 41.54 2kk0 h LEU 132 CO 0.01 -0.24 0.16 -0.61 -0.34 0.00 0.00 178.44 177.41 2kk0 h GLN 133 N -0.23 0.31 -0.07 1.25 5.75 -1.39 -2.18 115.11 118.56 2kk0 h GLN 133 Ca 0.11 -0.02 -0.07 0.00 -0.15 0.00 0.00 58.65 58.52 2kk0 h GLN 133 Cb 0.39 -0.07 -0.01 0.00 1.07 0.00 0.00 27.48 28.86 2kk0 h GLN 133 CO -0.30 0.21 -0.27 0.00 -2.65 0.00 0.00 178.83 175.82 2kk0 h ALA 134 N 1.11 1.42 -0.09 3.38 0.00 -1.60 -2.39 119.26 121.09 2kk0 h ALA 134 Ca 0.10 -0.28 -0.00 0.00 0.00 0.00 0.00 54.91 54.72 2kk0 h ALA 134 Cb -0.01 -0.07 -0.00 0.00 0.00 0.00 0.00 17.79 17.70 2kk0 h ALA 134 CO -0.04 0.41 0.04 0.00 0.00 0.00 0.00 179.25 179.67 2kk0 h ALA 135 N 1.62 0.12 -0.56 0.00 0.00 -0.78 -2.65 119.26 117.02 2kk0 h ALA 135 Ca 0.02 -0.08 -0.06 0.00 0.00 0.00 0.00 54.91 54.79 2kk0 h ALA 135 Cb 0.54 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 18.28 2kk0 h ALA 135 CO 0.04 -0.32 0.11 0.82 0.00 0.00 0.00 179.25 179.90 2kk0 h ILE 136 N 0.02 1.25 -0.63 0.00 2.04 -1.24 -2.83 117.51 116.11 2kk0 h ILE 136 Ca 0.03 -0.93 0.07 0.00 1.00 0.00 0.00 64.86 65.03 2kk0 h ILE 136 Cb 0.13 0.78 -0.06 0.00 -0.74 0.00 0.00 36.82 36.93 2kk0 h ILE 136 CO -0.00 0.34 0.32 -0.78 0.00 0.00 0.00 178.15 178.02 2kk0 h ASP 137 N 0.80 0.43 -0.55 1.72 3.58 -1.42 -0.90 116.42 120.08 2kk0 h ASP 137 Ca 0.17 0.04 0.05 0.00 0.42 0.00 0.00 57.03 57.71 2kk0 h ASP 137 Cb 0.38 -0.03 -0.03 0.00 1.72 0.00 0.00 39.33 41.37 2kk0 h ASP 137 CO 0.01 0.27 0.37 0.28 -2.88 0.00 0.00 179.24 177.29 2kk0 h SER 138 N 0.58 0.50 -0.24 2.28 0.02 -1.24 -0.95 113.55 114.50 2kk0 h SER 138 Ca 0.29 -0.00 -0.12 0.00 -0.84 0.00 0.00 61.79 61.12 2kk0 h SER 138 Cb 0.25 -0.11 -0.00 0.00 0.14 0.00 0.00 62.40 62.67 2kk0 h SER 138 CO -0.22 0.34 -0.34 0.78 -1.14 0.00 0.00 176.83 176.26 2kk0 h ASN 139 N 0.58 0.71 -0.89 3.07 -0.26 -1.11 -3.26 115.58 114.43 2kk0 h ASN 139 Ca 0.23 -0.51 0.01 0.00 -0.56 0.00 0.00 56.30 55.48 2kk0 h ASN 139 Cb 0.18 -0.20 -0.05 0.00 -1.06 0.00 0.00 38.32 37.20 2kk0 h ASN 139 CO -0.06 1.08 0.59 0.03 -1.06 0.00 0.00 177.43 178.01 2kk0 h ARG 140 N 0.36 1.15 -0.89 0.81 3.08 -0.32 -3.11 114.38 115.46 2kk0 h ARG 140 Ca 0.03 -0.07 0.04 0.00 0.07 0.00 0.00 59.98 60.05 2kk0 h ARG 140 Cb 0.92 -0.26 -0.05 0.00 0.08 0.00 0.00 29.97 30.66 2kk0 h ARG 140 CO 0.08 0.76 0.58 -0.09 -1.07 0.00 0.00 179.97 180.23 2kk0 h ARG 141 N 1.18 1.06 -5.74 0.04 2.43 -1.25 -3.41 114.38 108.70 2kk0 h ARG 141 Ca 0.33 -0.06 -0.48 0.00 -0.81 0.00 0.00 59.98 58.96 2kk0 h ARG 141 Cb -0.11 -0.24 -0.00 0.00 -0.42 0.00 0.00 29.97 29.20 2kk0 h ARG 141 CO -0.08 0.70 1.56 -1.21 -1.51 0.00 0.00 179.97 179.43 2kk0 s GLU 142 N -5.93 2.31 0.00 0.20 2.02 -1.18 -1.61 118.70 114.52 2kk0 s GLU 142 Ca -0.12 1.29 0.00 0.00 0.02 0.00 0.00 54.97 56.16 2kk0 s GLU 142 Cb 0.19 -4.52 0.00 0.00 0.10 0.00 0.00 34.13 29.90 2kk0 s GLU 142 CO 0.80 -3.05 0.00 0.41 0.02 0.00 0.00 175.26 173.44 2kk0 n GLY 143 N 5.91 1.75 3.95 -1.39 0.00 -1.26 -5.09 105.19 109.05 2kk0 n GLY 143 Ca 0.32 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 46.14 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 0.00 3.10 0.00 1.61 0.52 -0.63 -5.25 118.95 118.30 2kk0 s ARG 144 Ca 0.00 -1.01 0.19 0.00 -0.52 0.00 0.00 55.73 54.39 2kk0 s ARG 144 Cb 0.00 -2.75 0.15 0.00 0.52 0.00 0.00 34.95 32.87 2kk0 s ARG 144 CO 0.00 0.17 1.11 0.54 0.02 0.00 0.00 175.30 177.15