#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 3.96 3.55 3.03 0.00 -1.26 -5.01 105.19 109.45 2kk0 n GLY 2 Ca 0.00 -1.26 -0.41 0.00 0.00 0.00 0.00 46.02 44.34 2kk0 n GLY 2 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 2kk0 s HIS 3 N -0.33 2.41 -0.16 1.61 0.09 -1.26 -4.99 115.29 112.66 2kk0 s HIS 3 Ca 0.00 -0.39 -0.07 0.00 -0.00 0.00 0.00 55.06 54.60 2kk0 s HIS 3 Cb 0.00 -4.63 -0.04 0.00 -0.00 0.00 0.00 32.58 27.91 2kk0 s HIS 3 CO 0.00 -2.00 0.08 -1.01 -0.00 0.00 0.00 174.74 171.82 2kk0 s HIS 4 N 5.32 3.35 0.01 1.40 3.76 -1.26 -5.11 115.29 122.76 2kk0 s HIS 4 Ca 0.38 0.25 0.01 0.00 -0.15 0.00 0.00 55.06 55.55 2kk0 s HIS 4 Cb -0.05 -2.01 -0.04 0.00 1.11 0.00 0.00 32.58 31.58 2kk0 s HIS 4 CO 0.05 0.37 0.06 -1.01 -0.85 0.00 0.00 174.74 173.36 2kk0 s HIS 5 N -0.17 3.21 0.11 1.40 0.09 -1.26 -5.01 115.29 113.66 2kk0 s HIS 5 Ca 0.08 0.15 0.00 0.00 -0.00 0.00 0.00 55.06 55.30 2kk0 s HIS 5 Cb -0.12 -1.70 0.00 0.00 -0.00 0.00 0.00 32.58 30.76 2kk0 s HIS 5 CO 0.01 0.52 0.00 0.72 -0.00 0.00 0.00 174.74 175.99 2kk0 n HIS 6 N 1.15 -0.94 -1.69 1.40 -0.00 -1.26 -5.10 115.22 108.78 2kk0 n HIS 6 Ca -0.13 0.17 -0.44 0.00 -0.00 0.00 0.00 57.72 57.32 2kk0 n HIS 6 Cb 0.53 0.44 -0.03 0.00 -0.00 0.00 0.00 29.99 30.93 2kk0 n HIS 6 CO 0.00 0.00 0.00 -2.39 -0.00 0.00 0.00 176.34 173.95 2kk0 n HIS 7 N -2.93 2.35 -2.08 4.41 -0.00 -1.26 -4.93 115.22 110.78 2kk0 n HIS 7 Ca 0.00 0.36 -0.42 0.00 -0.00 0.00 0.00 57.72 57.66 2kk0 n HIS 7 Cb 0.00 -2.51 -0.03 0.00 -0.00 0.00 0.00 29.99 27.45 2kk0 n HIS 7 CO 0.00 0.00 0.00 -3.38 -0.00 0.00 0.00 176.34 172.96 2kk0 s HIS 8 N 0.09 3.03 0.54 -1.40 0.00 -1.26 -5.01 115.29 111.27 2kk0 s HIS 8 Ca 0.68 0.76 -0.15 0.00 -3.00 0.00 0.00 55.06 53.35 2kk0 s HIS 8 Cb -0.61 -3.78 -0.07 0.00 -4.00 0.00 0.00 32.58 24.11 2kk0 s HIS 8 CO 0.48 -2.87 0.99 -1.12 -1.00 0.00 0.00 174.74 171.21 2kk0 s SER 9 N 1.41 6.53 0.03 7.38 0.01 -1.26 -4.82 113.70 122.97 2kk0 s SER 9 Ca 0.67 1.52 0.00 0.00 1.31 0.00 0.00 55.95 59.45 2kk0 s SER 9 Cb -0.38 -2.49 0.00 0.00 0.21 0.00 0.00 66.02 63.35 2kk0 s SER 9 CO 0.30 -0.65 0.00 1.41 0.41 0.00 0.00 173.24 174.72 2kk0 n HIS 10 N -1.84 -1.91 -4.28 2.43 -0.00 -1.26 -5.08 115.22 103.28 2kk0 n HIS 10 Ca 0.06 1.14 -0.28 0.00 -0.00 0.00 0.00 57.72 58.64 2kk0 n HIS 10 Cb 0.54 -2.71 -0.10 0.00 -0.00 0.00 0.00 29.99 27.72 2kk0 n HIS 10 CO 0.00 0.00 0.00 -1.64 -0.00 0.00 0.00 176.34 174.70 2kk0 s MET 11 N -1.61 1.98 0.00 -0.41 1.00 -1.26 -5.02 119.30 113.97 2kk0 s MET 11 Ca 0.00 -1.20 0.00 0.00 0.00 0.00 0.00 55.69 54.49 2kk0 s MET 11 Cb 0.00 -2.16 0.00 0.00 0.00 0.00 0.00 34.83 32.67 2kk0 s MET 11 CO 0.00 0.46 0.42 -2.30 0.00 0.00 0.00 175.02 173.60 2kk0 n PRO 12 N 0.39 0.64 0.00 2.03 -0.02 -1.26 -4.11 135.00 132.67 2kk0 n PRO 12 Ca -0.13 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.35 2kk0 n PRO 12 Cb 0.54 -1.22 0.00 0.00 -0.02 0.00 0.00 33.50 32.80 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 -0.04 0.14 0.00 2.55 5.75 -1.26 -2.69 116.55 121.01 2kk0 n ASP 13 Ca 0.00 -1.47 0.00 0.00 -0.01 0.00 0.00 54.79 53.31 2kk0 n ASP 13 Cb 0.11 -0.07 0.00 0.00 -1.03 0.00 0.00 41.12 40.13 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 -0.38 0.00 -3.52 2.11 8.25 -1.26 -4.90 115.22 115.53 2kk0 n HIS 14 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.46 2kk0 n HIS 14 Cb 0.04 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.15 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 1.19 -1.46 2.31 -1.41 0.00 -1.10 -4.96 105.19 99.76 2kk0 n GLY 15 Ca 0.00 -1.38 -0.12 0.00 0.00 0.00 0.00 46.02 44.52 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 0.07 -4.25 -0.01 1.61 9.92 -1.26 -4.89 116.55 117.74 2kk0 n ASP 16 Ca 0.00 0.18 0.11 0.00 -0.53 0.00 0.00 54.79 54.54 2kk0 n ASP 16 Cb 0.00 -3.07 -0.16 0.00 -0.64 0.00 0.00 41.12 37.25 2kk0 n ASP 16 CO 0.00 0.00 0.00 0.79 0.13 0.00 0.00 177.20 178.12 2kk0 n TRP 17 N -3.18 0.00 -3.12 1.24 7.02 -1.26 -4.92 117.44 113.22 2kk0 n TRP 17 Ca -0.13 0.00 -0.40 0.00 -1.02 0.00 0.00 57.50 55.94 2kk0 n TRP 17 Cb 0.48 -0.38 -0.06 0.00 -2.42 0.00 0.00 31.31 28.94 2kk0 n TRP 17 CO 0.00 0.00 0.00 0.95 -2.02 0.00 0.00 177.69 176.62 2kk0 s THR 18 N -3.37 5.00 0.20 -0.99 -4.23 -1.26 -4.95 115.64 106.03 2kk0 s THR 18 Ca -0.04 1.13 -0.10 0.00 -1.18 0.00 0.00 61.69 61.50 2kk0 s THR 18 Cb 0.14 -3.93 0.13 0.00 1.34 0.00 0.00 72.50 70.19 2kk0 s THR 18 CO 0.89 0.05 1.80 0.22 -0.54 0.00 0.00 174.62 177.03 2kk0 h TYR 19 N 7.83 1.03 -3.55 3.99 3.20 -2.03 -3.39 116.97 124.05 2kk0 h TYR 19 Ca -0.28 -0.04 -0.61 0.00 3.14 0.00 0.00 58.73 60.94 2kk0 h TYR 19 Cb 1.13 -0.32 -0.12 0.00 1.54 0.00 0.00 36.73 38.95 2kk0 h TYR 19 CO 0.75 0.75 -0.08 -1.21 -1.64 0.00 0.00 178.16 176.72 2kk0 s GLU 20 N -5.75 4.11 0.36 1.82 2.02 -1.26 -4.99 118.70 115.01 2kk0 s GLU 20 Ca -0.13 0.29 0.09 0.00 0.02 0.00 0.00 54.97 55.24 2kk0 s GLU 20 Cb 0.15 -3.61 0.69 0.00 0.10 0.00 0.00 34.13 31.45 2kk0 s GLU 20 CO 0.81 -0.23 1.85 1.05 0.02 0.00 0.00 175.26 178.76 2kk0 h GLU 21 N 7.77 0.23 -5.55 1.61 9.09 -2.01 -3.40 114.58 122.32 2kk0 h GLU 21 Ca -0.32 -0.07 -0.19 0.00 0.05 0.00 0.00 59.36 58.84 2kk0 h GLU 21 Cb 1.15 -0.02 -0.03 0.00 -1.65 0.00 0.00 28.75 28.20 2kk0 h GLU 21 CO 0.71 0.45 0.48 -1.14 0.05 0.00 0.00 179.01 179.56 2kk0 s GLN 22 N -4.55 2.16 -0.77 1.06 2.00 -1.26 -4.87 119.66 113.43 2kk0 s GLN 22 Ca -0.05 -0.08 -0.25 0.00 -2.00 0.00 0.00 55.36 52.97 2kk0 s GLN 22 Cb 0.15 -4.97 -0.05 0.00 0.80 0.00 0.00 33.01 28.94 2kk0 s GLN 22 CO 0.74 -3.88 1.98 0.12 -0.50 0.00 0.00 175.29 173.76 2kk0 s PHE 23 N 12.06 1.66 0.56 1.67 5.36 -1.26 -4.83 117.98 133.21 2kk0 s PHE 23 Ca 0.78 0.85 0.30 0.00 -0.96 0.00 0.00 56.93 57.91 2kk0 s PHE 23 Cb -0.08 -3.98 1.46 0.00 -0.34 0.00 0.00 43.02 40.07 2kk0 s PHE 23 CO 0.04 -1.96 1.86 -0.22 -1.46 0.00 0.00 175.22 173.47 2kk0 h LYS 24 N 13.11 0.00 -1.00 10.12 1.63 -1.93 -2.92 116.57 135.58 2kk0 h LYS 24 Ca -0.05 0.00 0.20 0.00 -0.85 0.00 0.00 60.65 59.95 2kk0 h LYS 24 Cb 1.07 0.00 -0.11 0.00 -0.60 0.00 0.00 32.23 32.59 2kk0 h LYS 24 CO 1.19 0.00 0.60 0.37 -3.45 0.00 0.00 179.45 178.17 2kk0 h GLN 25 N 0.00 0.71 -0.76 1.90 5.75 -1.94 -0.41 115.11 120.35 2kk0 h GLN 25 Ca 0.35 -0.04 0.08 0.00 -0.15 0.00 0.00 58.65 58.88 2kk0 h GLN 25 Cb 1.58 -0.16 -0.07 0.00 1.07 0.00 0.00 27.48 29.91 2kk0 h GLN 25 CO -0.00 0.47 0.43 -0.07 -2.65 0.00 0.00 178.83 177.01 2kk0 h LEU 26 N 0.73 0.63 -0.25 -2.39 3.38 -1.94 -0.77 115.31 114.70 2kk0 h LEU 26 Ca 0.59 0.04 -0.04 0.00 0.09 0.00 0.00 57.88 58.56 2kk0 h LEU 26 Cb 0.95 -0.08 -0.01 0.00 0.09 0.00 0.00 40.66 41.61 2kk0 h LEU 26 CO -0.40 0.38 -0.00 1.88 0.09 0.00 0.00 178.44 180.39 2kk0 h TYR 27 N 0.76 0.49 -0.88 1.13 -1.99 -1.30 -3.24 116.97 111.94 2kk0 h TYR 27 Ca 0.36 -0.09 -0.39 0.00 2.00 0.00 0.00 58.73 60.61 2kk0 h TYR 27 Cb 0.28 -0.13 -0.23 0.00 2.00 0.00 0.00 36.73 38.65 2kk0 h TYR 27 CO -0.07 0.61 0.49 0.39 -0.00 0.00 0.00 178.16 179.58 2kk0 n GLU 28 N -4.62 2.87 0.25 4.88 1.02 -0.99 -3.20 120.64 120.85 2kk0 n GLU 28 Ca -0.03 -2.99 -0.16 0.00 -0.02 0.00 0.00 57.16 53.96 2kk0 n GLU 28 Cb 0.25 -2.18 -0.08 0.00 -0.02 0.00 0.00 31.44 29.40 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 1.72 -0.51 0.00 -4.62 3.38 -1.17 -3.39 115.31 110.71 2kk0 h LEU 29 Ca 0.47 -0.02 -0.02 0.00 0.09 0.00 0.00 57.88 58.40 2kk0 h LEU 29 Cb 2.63 0.13 -0.00 0.00 0.09 0.00 0.00 40.66 43.51 2kk0 h LEU 29 CO 0.94 -0.31 -1.10 0.47 0.09 0.00 0.00 178.44 178.53 2kk0 n ASP 30 N -5.32 4.60 0.00 -0.43 8.00 -1.26 -5.04 116.55 117.10 2kk0 n ASP 30 Ca -0.11 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.39 2kk0 n ASP 30 Cb 0.27 0.66 0.00 0.00 -0.02 0.00 0.00 41.12 42.03 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 2.79 0.72 3.63 0.44 0.00 -1.19 -5.03 105.19 106.54 2kk0 n GLY 31 Ca -0.02 -0.19 -0.45 0.00 0.00 0.00 0.00 46.02 45.36 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 0.34 2.02 -0.14 1.61 8.00 -1.26 -4.88 116.55 122.23 2kk0 n ASP 32 Ca 0.00 1.16 0.08 0.00 0.71 0.00 0.00 54.79 56.74 2kk0 n ASP 32 Cb 0.00 -1.35 0.40 0.00 -0.02 0.00 0.00 41.12 40.15 2kk0 n ASP 32 CO 0.00 0.00 0.00 1.55 -0.39 0.00 0.00 177.20 178.36 2kk0 h PRO 33 N 3.09 0.62 -0.00 -0.24 0.13 -1.97 -0.74 132.00 132.88 2kk0 h PRO 33 Ca -0.43 -0.04 0.00 0.00 -0.87 0.00 0.00 66.00 64.66 2kk0 h PRO 33 Cb 1.31 -0.14 0.00 0.00 0.13 0.00 0.00 31.00 32.30 2kk0 h PRO 33 CO 0.68 0.41 -0.17 1.63 -0.23 0.00 0.00 178.00 180.32 2kk0 n LYS 34 N -4.48 0.59 0.11 0.86 4.76 -1.26 -3.67 118.16 115.07 2kk0 n LYS 34 Ca 0.10 -0.24 -0.06 0.00 -2.87 0.00 0.00 58.31 55.24 2kk0 n LYS 34 Cb 0.26 -1.50 -0.03 0.00 -1.84 0.00 0.00 35.03 31.93 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 0.59 -0.35 -0.48 1.97 2.43 -1.48 -1.30 114.38 115.76 2kk0 h ARG 35 Ca 0.00 0.02 0.04 0.00 -0.81 0.00 0.00 59.98 59.23 2kk0 h ARG 35 Cb 0.41 0.08 -0.03 0.00 -0.42 0.00 0.00 29.97 30.02 2kk0 h ARG 35 CO 0.00 -0.23 0.32 1.57 -1.51 0.00 0.00 179.97 180.12 2kk0 h LYS 36 N -0.98 0.50 0.72 0.20 -0.00 -1.71 0.79 116.57 116.10 2kk0 h LYS 36 Ca -0.04 -0.03 -0.03 0.00 -0.00 0.00 0.00 60.65 60.55 2kk0 h LYS 36 Cb 0.28 -0.11 -0.00 0.00 -0.00 0.00 0.00 32.23 32.39 2kk0 h LYS 36 CO 0.06 0.33 -0.43 0.93 -0.00 0.00 0.00 179.45 180.35 2kk0 h GLU 37 N 0.52 -1.03 -0.88 0.07 5.08 -1.66 -1.14 114.58 115.54 2kk0 h GLU 37 Ca 0.20 0.07 0.18 0.00 -1.00 0.00 0.00 59.36 58.81 2kk0 h GLU 37 Cb 0.14 0.23 -0.11 0.00 0.50 0.00 0.00 28.75 29.52 2kk0 h GLU 37 CO -0.05 -0.69 0.43 0.35 -1.00 0.00 0.00 179.01 178.06 2kk0 h PHE 38 N -1.07 0.74 -0.05 4.33 3.57 -0.51 0.36 116.94 124.32 2kk0 h PHE 38 Ca -0.10 0.04 -0.00 0.00 3.53 0.00 0.00 57.97 61.44 2kk0 h PHE 38 Cb 0.85 -0.19 -0.00 0.00 2.79 0.00 0.00 35.95 39.39 2kk0 h PHE 38 CO -0.06 0.09 0.02 -0.07 -2.23 0.00 0.00 178.31 176.06 2kk0 h LEU 39 N 0.54 0.07 -0.06 0.59 3.38 -0.81 0.24 115.31 119.27 2kk0 h LEU 39 Ca 0.51 -0.19 -0.00 0.00 0.09 0.00 0.00 57.88 58.29 2kk0 h LEU 39 Cb 0.84 -0.02 -0.00 0.00 0.09 0.00 0.00 40.66 41.57 2kk0 h LEU 39 CO -0.43 0.24 0.03 -0.78 0.09 0.00 0.00 178.44 177.59 2kk0 h ASP 40 N -0.11 0.07 -0.64 -0.43 3.58 -0.32 0.33 116.42 118.90 2kk0 h ASP 40 Ca 0.02 -0.10 -0.01 0.00 0.42 0.00 0.00 57.03 57.36 2kk0 h ASP 40 Cb 0.20 -0.02 -0.03 0.00 1.72 0.00 0.00 39.33 41.20 2kk0 h ASP 40 CO -0.00 0.15 0.38 0.44 -2.88 0.00 0.00 179.24 177.33 2kk0 h ASP 41 N -0.01 0.79 0.48 2.28 5.19 -0.96 -2.46 116.42 121.72 2kk0 h ASP 41 Ca 0.02 -0.05 -0.02 0.00 -0.62 0.00 0.00 57.03 56.36 2kk0 h ASP 41 Cb 0.10 -0.20 0.00 0.00 0.18 0.00 0.00 39.33 39.41 2kk0 h ASP 41 CO -0.00 0.62 -0.23 0.25 -3.12 0.00 0.00 179.24 176.75 2kk0 h LEU 42 N 0.90 -0.55 -0.44 1.55 5.85 -0.16 -2.37 115.31 120.09 2kk0 h LEU 42 Ca 0.23 -0.03 0.05 0.00 0.84 0.00 0.00 57.88 58.98 2kk0 h LEU 42 Cb -0.01 0.14 -0.05 0.00 0.37 0.00 0.00 40.66 41.12 2kk0 h LEU 42 CO -0.04 -0.13 0.18 -0.26 -0.34 0.00 0.00 178.44 177.84 2kk0 h PHE 43 N -1.13 0.32 -0.29 1.25 0.04 -0.97 -0.90 116.94 115.26 2kk0 h PHE 43 Ca -0.07 0.02 -0.01 0.00 2.80 0.00 0.00 57.97 60.72 2kk0 h PHE 43 Cb 0.54 -0.08 -0.01 0.00 2.20 0.00 0.00 35.95 38.60 2kk0 h PHE 43 CO 0.01 0.13 0.15 0.77 -0.60 0.00 0.00 178.31 178.77 2kk0 h SER 44 N 0.36 0.37 0.70 2.17 0.02 -1.57 -2.01 113.55 113.60 2kk0 h SER 44 Ca 0.20 -0.10 -0.03 0.00 -0.84 0.00 0.00 61.79 61.02 2kk0 h SER 44 Cb 0.16 -0.09 -0.00 0.00 0.14 0.00 0.00 62.40 62.61 2kk0 h SER 44 CO -0.18 0.36 -0.43 0.15 -1.14 0.00 0.00 176.83 175.59 2kk0 h PHE 45 N 0.34 -1.14 -0.71 3.45 3.57 -0.85 -1.04 116.94 120.56 2kk0 h PHE 45 Ca 0.10 -0.01 0.04 0.00 3.53 0.00 0.00 57.97 61.63 2kk0 h PHE 45 Cb 0.08 0.41 -0.04 0.00 2.79 0.00 0.00 35.95 39.19 2kk0 h PHE 45 CO -0.03 -0.65 0.47 0.00 -2.23 0.00 0.00 178.31 175.87 2kk0 h MET 46 N -1.07 0.80 -0.63 1.11 -0.00 -1.23 -1.52 114.93 112.40 2kk0 h MET 46 Ca -0.09 -0.05 -0.07 0.00 -0.00 0.00 0.00 59.70 59.49 2kk0 h MET 46 Cb 0.86 -0.18 -0.03 0.00 -0.00 0.00 0.00 31.60 32.25 2kk0 h MET 46 CO 0.09 0.53 0.10 0.37 -0.00 0.00 0.00 176.91 178.00 2kk0 h GLN 47 N 0.82 1.02 0.00 -0.10 4.15 -1.15 -0.07 115.11 119.78 2kk0 h GLN 47 Ca 0.29 -0.26 -0.09 0.00 0.77 0.00 0.00 58.65 59.35 2kk0 h GLN 47 Cb 0.11 -0.13 -0.01 0.00 0.21 0.00 0.00 27.48 27.67 2kk0 h GLN 47 CO -0.09 0.94 -0.44 0.87 -1.93 0.00 0.00 178.83 178.19 2kk0 h LYS 48 N 0.96 0.00 -0.60 1.69 1.57 -0.17 -2.57 116.57 117.44 2kk0 h LYS 48 Ca 0.19 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.97 2kk0 h LYS 48 Cb 0.42 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.73 2kk0 h LYS 48 CO 0.01 0.44 0.00 2.89 -0.57 0.00 0.00 179.45 182.22 2kk0 n ARG 49 N -3.79 2.84 -1.47 3.15 1.85 -0.93 -4.92 116.66 113.40 2kk0 n ARG 49 Ca -0.01 -1.94 0.00 0.00 -1.00 0.00 0.00 57.85 54.90 2kk0 n ARG 49 Cb 0.50 -1.68 0.00 0.00 -1.05 0.00 0.00 32.46 30.23 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 0.89 0.98 3.13 2.89 0.00 -0.97 -5.06 105.19 107.04 2kk0 n GLY 50 Ca 0.18 -0.46 0.01 0.00 0.00 0.00 0.00 46.02 45.74 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 -2.44 -0.89 0.00 2.61 -1.32 -0.05 -5.01 115.64 108.53 2kk0 s THR 51 Ca 0.00 -0.05 0.00 0.00 -1.21 0.00 0.00 61.69 60.43 2kk0 s THR 51 Cb 0.00 0.00 0.00 0.00 -1.51 0.00 0.00 72.50 70.99 2kk0 s THR 51 CO 0.00 0.00 0.00 -0.81 -2.21 0.00 0.00 174.62 171.60 2kk0 n PRO 52 N 4.24 0.35 -3.54 7.08 -0.04 -1.26 -3.32 135.00 138.50 2kk0 n PRO 52 Ca 0.11 0.00 -0.41 0.00 -0.04 0.00 0.00 63.50 63.16 2kk0 n PRO 52 Cb 0.58 0.00 -0.11 0.00 -0.04 0.00 0.00 33.50 33.93 2kk0 n PRO 52 CO 0.00 0.00 0.00 0.08 -0.04 0.00 0.00 175.50 175.54 2kk0 s VAL 53 N -0.46 5.09 0.00 0.52 1.01 -1.26 -4.94 120.40 120.36 2kk0 s VAL 53 Ca 0.00 -0.42 0.00 0.00 0.00 0.00 0.00 61.98 61.56 2kk0 s VAL 53 Cb 0.00 -3.69 0.00 0.00 0.00 0.00 0.00 36.38 32.69 2kk0 s VAL 53 CO 0.00 -0.09 0.30 -3.20 0.00 0.00 0.00 175.10 172.11 2kk0 n ASN 54 N 5.09 0.00 -3.77 3.32 2.85 -1.26 -4.99 115.26 116.50 2kk0 n ASN 54 Ca -0.12 0.51 -0.13 0.00 -0.11 0.00 0.00 54.58 54.72 2kk0 n ASN 54 Cb 0.49 -0.32 -0.10 0.00 1.24 0.00 0.00 39.78 41.08 2kk0 n ASN 54 CO 0.00 0.00 0.00 -0.13 -2.11 0.00 0.00 177.26 175.02 2kk0 s ARG 55 N -1.25 0.44 0.15 1.20 0.52 -1.26 -5.11 118.95 113.64 2kk0 s ARG 55 Ca 0.00 0.27 -0.31 0.00 -0.52 0.00 0.00 55.73 55.17 2kk0 s ARG 55 Cb 0.00 0.21 -0.09 0.00 0.52 0.00 0.00 34.95 35.59 2kk0 s ARG 55 CO 0.00 -0.08 1.45 0.42 0.02 0.00 0.00 175.30 177.11 2kk0 s ILE 56 N -0.21 3.02 -0.21 1.52 1.01 -1.26 -4.95 121.20 120.12 2kk0 s ILE 56 Ca -0.03 0.75 -0.29 0.00 0.00 0.00 0.00 60.65 61.07 2kk0 s ILE 56 Cb -0.03 -3.48 -0.04 0.00 0.01 0.00 0.00 42.46 38.93 2kk0 s ILE 56 CO 0.01 0.07 1.77 -2.16 0.00 0.00 0.00 174.94 174.63 2kk0 s PRO 57 N 0.89 3.67 -0.53 2.79 0.04 -1.26 -4.97 135.00 135.64 2kk0 s PRO 57 Ca 0.65 1.79 -0.29 0.00 0.04 0.00 0.00 61.00 63.20 2kk0 s PRO 57 Cb -0.40 -4.12 0.03 0.00 0.04 0.00 0.00 34.50 30.05 2kk0 s PRO 57 CO 0.32 -1.45 1.16 0.42 0.04 0.00 0.00 177.00 177.49 2kk0 s ILE 58 N 5.81 4.11 -0.32 0.56 -1.09 -1.26 -3.47 121.20 125.54 2kk0 s ILE 58 Ca 0.79 1.06 -0.12 0.00 -2.23 0.00 0.00 60.65 60.15 2kk0 s ILE 58 Cb -0.28 -4.67 -0.03 0.00 -1.58 0.00 0.00 42.46 35.91 2kk0 s ILE 58 CO 0.32 -1.18 0.21 -0.32 -1.23 0.00 0.00 174.94 172.75 2kk0 s MET 59 N 4.70 3.65 -1.27 2.79 1.75 0.85 -4.52 119.30 127.25 2kk0 s MET 59 Ca 0.45 -0.53 -0.01 0.00 -1.25 0.00 0.00 55.69 54.35 2kk0 s MET 59 Cb -0.07 -3.73 -0.00 0.00 2.84 0.00 0.00 34.83 33.87 2kk0 s MET 59 CO 0.29 -0.34 0.76 0.00 -0.65 0.00 0.00 175.02 175.07 2kk0 n ALA 60 N 5.08 -2.05 -0.79 4.11 0.00 -1.26 -1.90 120.51 123.70 2kk0 n ALA 60 Ca -0.13 -0.14 0.00 0.00 0.00 0.00 0.00 53.44 53.17 2kk0 n ALA 60 Cb 0.50 -2.21 0.00 0.00 0.00 0.00 0.00 19.45 17.75 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 -4.21 -0.33 -4.39 0.00 4.76 -1.26 -4.96 118.16 107.77 2kk0 n LYS 61 Ca -0.29 0.08 -0.19 0.00 -2.87 0.00 0.00 58.31 55.04 2kk0 n LYS 61 Cb 0.67 -3.80 -0.10 0.00 -1.84 0.00 0.00 35.03 29.96 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 -0.74 1.50 0.12 1.97 -2.07 -0.80 -4.98 119.66 114.66 2kk0 s GLN 62 Ca 0.00 -1.80 -0.30 0.00 -1.82 0.00 0.00 55.36 51.44 2kk0 s GLN 62 Cb 0.00 -0.75 -0.06 0.00 -1.09 0.00 0.00 33.01 31.11 2kk0 s GLN 62 CO 0.00 -0.14 1.00 0.54 -1.32 0.00 0.00 175.29 175.38 2kk0 s VAL 63 N -3.35 4.34 -0.36 3.63 0.11 -1.26 -0.11 120.40 123.40 2kk0 s VAL 63 Ca 0.33 1.95 -0.29 0.00 -2.93 0.00 0.00 61.98 61.03 2kk0 s VAL 63 Cb 0.07 -4.24 0.02 0.00 -1.53 0.00 0.00 36.38 30.69 2kk0 s VAL 63 CO 0.12 0.30 1.15 -0.22 -3.33 0.00 0.00 175.10 173.13 2kk0 s LEU 64 N -0.04 3.84 -0.62 2.54 2.96 -1.23 -4.84 118.68 121.29 2kk0 s LEU 64 Ca 0.48 0.94 -0.26 0.00 -0.22 0.00 0.00 54.13 55.06 2kk0 s LEU 64 Cb -0.25 -3.54 -0.02 0.00 0.50 0.00 0.00 46.19 42.87 2kk0 s LEU 64 CO 0.31 -1.03 1.87 -0.62 -1.32 0.00 0.00 176.35 175.56 2kk0 s ASP 65 N 2.18 5.25 0.38 3.68 -1.08 -1.26 -4.84 116.67 120.98 2kk0 s ASP 65 Ca 0.49 0.31 0.12 0.00 -0.52 0.00 0.00 52.55 52.95 2kk0 s ASP 65 Cb -0.12 -2.53 0.75 0.00 -1.46 0.00 0.00 42.92 39.56 2kk0 s ASP 65 CO 0.22 -2.40 1.86 -0.07 0.52 0.00 0.00 175.17 175.29 2kk0 h LEU 66 N 16.52 0.05 -0.01 -1.34 3.38 -1.96 -1.45 115.31 130.50 2kk0 h LEU 66 Ca -0.25 -0.02 -0.00 0.00 0.09 0.00 0.00 57.88 57.71 2kk0 h LEU 66 Cb 1.16 -0.01 -0.00 0.00 0.09 0.00 0.00 40.66 41.90 2kk0 h LEU 66 CO 1.22 0.36 -0.00 0.15 0.09 0.00 0.00 178.44 180.26 2kk0 h PHE 67 N 0.05 0.01 -0.36 1.13 3.57 -1.96 -1.25 116.94 118.13 2kk0 h PHE 67 Ca 0.00 -0.00 -0.06 0.00 3.53 0.00 0.00 57.97 61.44 2kk0 h PHE 67 Cb 0.58 -0.00 -0.01 0.00 2.79 0.00 0.00 35.95 39.30 2kk0 h PHE 67 CO 0.00 0.32 -0.00 0.52 -2.23 0.00 0.00 178.31 176.92 2kk0 h MET 68 N -0.30 0.64 -0.60 1.11 2.86 -1.96 -2.74 114.93 113.93 2kk0 h MET 68 Ca 0.00 -0.20 0.09 0.00 -2.06 0.00 0.00 59.70 57.53 2kk0 h MET 68 Cb 0.32 -0.06 -0.07 0.00 0.06 0.00 0.00 31.60 31.85 2kk0 h MET 68 CO 0.00 0.75 0.21 1.25 1.06 0.00 0.00 176.91 180.18 2kk0 h LEU 69 N 0.45 0.20 -0.45 1.22 5.85 -1.24 0.10 115.31 121.44 2kk0 h LEU 69 Ca 0.10 0.08 0.03 0.00 0.84 0.00 0.00 57.88 58.93 2kk0 h LEU 69 Cb 0.46 0.07 -0.04 0.00 0.37 0.00 0.00 40.66 41.52 2kk0 h LEU 69 CO 0.02 0.12 0.23 0.22 -0.34 0.00 0.00 178.44 178.69 2kk0 h TYR 70 N 0.39 0.43 0.55 1.25 3.20 -1.13 -2.05 116.97 119.61 2kk0 h TYR 70 Ca 0.30 0.02 -0.03 0.00 3.14 0.00 0.00 58.73 62.16 2kk0 h TYR 70 Cb 0.38 -0.13 0.01 0.00 1.54 0.00 0.00 36.73 38.52 2kk0 h TYR 70 CO -0.18 0.23 -0.27 0.28 -1.64 0.00 0.00 178.16 176.58 2kk0 h VAL 71 N 0.47 0.42 -0.20 1.81 2.07 -1.00 -0.84 116.25 118.97 2kk0 h VAL 71 Ca 0.19 -0.18 0.05 0.00 0.82 0.00 0.00 66.70 67.58 2kk0 h VAL 71 Cb 0.08 0.49 -0.01 0.00 -1.52 0.00 0.00 31.29 30.34 2kk0 h VAL 71 CO -0.12 0.03 0.14 -0.07 0.02 0.00 0.00 177.57 177.56 2kk0 h LEU 72 N -0.86 0.03 0.00 2.57 -0.00 -0.96 -1.12 115.31 114.97 2kk0 h LEU 72 Ca -0.08 -0.00 -0.02 0.00 -0.00 0.00 0.00 57.88 57.79 2kk0 h LEU 72 Cb 0.62 -0.01 -0.00 0.00 -0.00 0.00 0.00 40.66 41.27 2kk0 h LEU 72 CO 0.12 0.02 -0.10 0.58 -0.00 0.00 0.00 178.44 179.06 2kk0 h VAL 73 N 0.03 1.11 -0.98 1.22 2.07 -1.33 -3.36 116.25 115.02 2kk0 h VAL 73 Ca 0.09 -1.87 0.02 0.00 0.82 0.00 0.00 66.70 65.76 2kk0 h VAL 73 Cb 0.32 2.14 -0.05 0.00 -1.52 0.00 0.00 31.29 32.18 2kk0 h VAL 73 CO -0.00 0.38 0.65 0.71 0.02 0.00 0.00 177.57 179.32 2kk0 h THR 74 N -1.00 1.23 -0.60 2.57 1.35 -0.93 -2.09 112.91 113.44 2kk0 h THR 74 Ca -0.02 -0.45 0.11 0.00 -0.55 0.00 0.00 66.41 65.50 2kk0 h THR 74 Cb 0.69 -0.19 -0.04 0.00 -1.73 0.00 0.00 68.15 66.89 2kk0 h THR 74 CO -0.01 0.24 0.40 1.05 -0.25 0.00 0.00 175.52 176.95 2kk0 h GLU 75 N 1.30 0.32 0.00 4.72 4.11 -1.39 -0.38 114.58 123.26 2kk0 h GLU 75 Ca 0.37 -0.02 -0.04 0.00 0.07 0.00 0.00 59.36 59.74 2kk0 h GLU 75 Cb -0.11 -0.07 -0.01 0.00 0.50 0.00 0.00 28.75 29.06 2kk0 h GLU 75 CO -0.09 0.21 -0.19 0.87 0.07 0.00 0.00 179.01 179.88 2kk0 h LYS 76 N 0.33 0.00 0.00 1.06 1.79 -1.51 -3.46 116.57 114.78 2kk0 h LYS 76 Ca 0.28 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.75 2kk0 h LYS 76 Cb 0.66 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.31 2kk0 h LYS 76 CO -0.07 0.19 0.00 0.41 -1.08 0.00 0.00 179.45 178.90 2kk0 n GLY 77 N -0.08 1.37 0.00 3.86 0.00 -0.16 -4.87 105.19 105.31 2kk0 n GLY 77 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 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 2.21 0.15 -0.02 0.00 -1.15 -4.42 105.19 101.96 2kk0 n GLY 78 Ca 0.00 -2.02 -0.11 0.00 0.00 0.00 0.00 46.02 43.89 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 -0.31 -0.72 0.99 5.85 -1.90 -2.22 115.31 117.00 2kk0 h LEU 79 Ca 0.00 0.05 -0.04 0.00 0.84 0.00 0.00 57.88 58.73 2kk0 h LEU 79 Cb 0.00 0.14 -0.03 0.00 0.37 0.00 0.00 40.66 41.13 2kk0 h LEU 79 CO 0.00 -0.15 0.31 0.58 -0.34 0.00 0.00 178.44 178.84 2kk0 h VAL 80 N -0.18 1.24 -0.31 1.05 2.07 -1.92 -1.68 116.25 116.54 2kk0 h VAL 80 Ca 0.04 -0.73 0.07 0.00 0.82 0.00 0.00 66.70 66.90 2kk0 h VAL 80 Cb 0.23 0.39 -0.07 0.00 -1.52 0.00 0.00 31.29 30.33 2kk0 h VAL 80 CO -0.12 0.30 -0.13 -0.08 0.02 0.00 0.00 177.57 177.56 2kk0 h GLU 81 N 1.02 -0.08 -0.95 1.57 4.57 -1.73 -0.11 114.58 118.86 2kk0 h GLU 81 Ca 0.24 0.01 0.06 0.00 -1.18 0.00 0.00 59.36 58.49 2kk0 h GLU 81 Cb 0.18 0.02 -0.06 0.00 -0.16 0.00 0.00 28.75 28.72 2kk0 h GLU 81 CO -0.02 -0.05 0.61 0.28 -1.18 0.00 0.00 179.01 178.64 2kk0 h VAL 82 N -0.08 1.08 -0.69 0.32 2.07 -0.93 0.38 116.25 118.40 2kk0 h VAL 82 Ca 0.16 -0.38 -0.05 0.00 0.82 0.00 0.00 66.70 67.25 2kk0 h VAL 82 Cb 0.32 -0.13 -0.03 0.00 -1.52 0.00 0.00 31.29 29.93 2kk0 h VAL 82 CO -0.36 0.20 0.25 0.40 0.02 0.00 0.00 177.57 178.08 2kk0 h ILE 83 N 1.12 1.25 0.00 4.57 2.04 -0.48 -1.10 117.51 124.90 2kk0 h ILE 83 Ca 0.41 -0.81 -0.14 0.00 1.00 0.00 0.00 64.86 65.31 2kk0 h ILE 83 Cb 0.15 0.49 -0.02 0.00 -0.74 0.00 0.00 36.82 36.70 2kk0 h ILE 83 CO -0.17 0.32 -0.67 0.78 0.00 0.00 0.00 178.15 178.42 2kk0 h ASN 84 N 0.99 0.00 1.38 1.72 2.35 -0.38 -3.06 115.58 118.58 2kk0 h ASN 84 Ca 0.23 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.98 2kk0 h ASN 84 Cb 0.25 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.62 2kk0 h ASN 84 CO -0.01 0.67 0.00 0.11 -1.65 0.00 0.00 177.43 176.54 2kk0 h LYS 85 N 0.00 0.00 -0.28 0.81 1.79 0.00 -3.47 116.57 115.43 2kk0 h LYS 85 Ca -0.01 0.00 -0.11 0.00 -2.18 0.00 0.00 60.65 58.36 2kk0 h LYS 85 Cb 1.34 0.00 -0.04 0.00 -1.58 0.00 0.00 32.23 31.95 2kk0 h LYS 85 CO 0.09 0.00 -0.10 1.63 -1.08 0.00 0.00 179.45 179.99 2kk0 n LYS 86 N -2.69 -1.85 -0.46 3.15 4.76 -0.44 -4.83 118.16 115.80 2kk0 n LYS 86 Ca 0.03 0.66 -0.03 0.00 -2.87 0.00 0.00 58.31 56.10 2kk0 n LYS 86 Cb 0.39 -5.06 0.13 0.00 -1.84 0.00 0.00 35.03 28.65 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 -0.61 3.82 0.18 -0.35 -0.00 -1.24 -4.29 117.00 114.51 2kk0 n LEU 87 Ca -0.05 -1.97 0.18 0.00 -0.00 0.00 0.00 56.01 54.17 2kk0 n LEU 87 Cb 0.52 -0.61 0.81 0.00 -0.00 0.00 0.00 43.42 44.14 2kk0 n LEU 87 CO 0.08 0.57 1.16 -0.50 -0.00 0.00 0.00 177.39 178.70 2kk0 h TRP 88 N 1.10 0.00 -0.80 1.47 4.06 -1.88 0.24 115.95 120.14 2kk0 h TRP 88 Ca 0.13 0.00 0.04 0.00 2.06 0.00 0.00 58.89 61.12 2kk0 h TRP 88 Cb 1.47 0.00 -0.05 0.00 -1.00 0.00 0.00 29.16 29.58 2kk0 h TRP 88 CO 0.58 0.00 0.53 0.07 -3.56 0.00 0.00 178.44 176.06 2kk0 h ARG 89 N 0.00 0.95 -0.11 0.49 0.11 -1.97 -1.65 114.38 112.21 2kk0 h ARG 89 Ca 0.12 -0.06 -0.20 0.00 0.10 0.00 0.00 59.98 59.94 2kk0 h ARG 89 Cb 0.73 -0.21 0.00 0.00 1.11 0.00 0.00 29.97 31.59 2kk0 h ARG 89 CO -0.00 0.63 -0.74 1.05 0.10 0.00 0.00 179.97 181.01 2kk0 h GLU 90 N 0.98 0.56 -0.01 0.08 -0.00 -0.88 -2.86 114.58 112.46 2kk0 h GLU 90 Ca 0.32 -0.46 0.00 0.00 -0.00 0.00 0.00 59.36 59.23 2kk0 h GLU 90 Cb 0.05 0.09 -0.00 0.00 -0.00 0.00 0.00 28.75 28.89 2kk0 h GLU 90 CO -0.09 1.08 -0.01 0.82 -0.00 0.00 0.00 179.01 180.80 2kk0 h ILE 91 N 0.39 0.96 0.13 -1.06 1.08 -1.27 0.27 117.51 118.01 2kk0 h ILE 91 Ca -0.04 0.00 0.01 0.00 -0.39 0.00 0.00 64.86 64.44 2kk0 h ILE 91 Cb 1.34 0.96 -0.02 0.00 -3.07 0.00 0.00 36.82 36.03 2kk0 h ILE 91 CO 0.14 0.00 -0.17 0.71 -0.69 0.00 0.00 178.15 178.14 2kk0 h THR 92 N -0.02 0.61 -0.29 -0.27 1.35 -1.38 -2.16 112.91 110.75 2kk0 h THR 92 Ca 0.01 0.00 -0.03 0.00 -0.55 0.00 0.00 66.41 65.84 2kk0 h THR 92 Cb 0.03 0.61 -0.02 0.00 -1.73 0.00 0.00 68.15 67.05 2kk0 h THR 92 CO -0.02 0.00 0.07 0.50 -0.25 0.00 0.00 175.52 175.82 2kk0 h LYS 93 N -0.35 0.42 0.00 4.72 1.63 -1.36 0.45 116.57 122.08 2kk0 h LYS 93 Ca 0.01 -0.06 -0.02 0.00 -0.85 0.00 0.00 60.65 59.73 2kk0 h LYS 93 Cb 0.35 -0.08 -0.00 0.00 -0.60 0.00 0.00 32.23 31.90 2kk0 h LYS 93 CO -0.07 0.40 -0.12 0.78 -3.45 0.00 0.00 179.45 176.99 2kk0 h GLY 94 N 0.64 0.00 -1.95 5.01 0.00 -0.10 -1.37 103.07 105.29 2kk0 h GLY 94 Ca 0.10 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.43 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 -3.35 2.97 -1.21 3.11 4.77 -0.65 -4.93 117.00 117.72 2kk0 n LEU 95 Ca -0.01 -1.36 -0.14 0.00 -0.03 0.00 0.00 56.01 54.47 2kk0 n LEU 95 Cb 0.31 -0.28 -0.05 0.00 -2.33 0.00 0.00 43.42 41.08 2kk0 n LEU 95 CO 0.30 0.68 -0.14 -3.20 -1.33 0.00 0.00 177.39 173.69 2kk0 n ASN 96 N 1.15 -4.58 -4.87 -1.43 4.05 -0.52 -5.01 115.26 104.05 2kk0 n ASN 96 Ca 0.19 0.25 -0.30 0.00 0.45 0.00 0.00 54.58 55.17 2kk0 n ASN 96 Cb 0.51 -3.43 -0.03 0.00 1.23 0.00 0.00 39.78 38.06 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 -3.39 3.78 -0.52 1.20 1.43 0.06 -4.98 118.68 116.25 2kk0 s LEU 97 Ca 0.00 1.20 -0.27 0.00 -1.03 0.00 0.00 54.13 54.03 2kk0 s LEU 97 Cb 0.00 -4.10 -0.03 0.00 0.03 0.00 0.00 46.19 42.09 2kk0 s LEU 97 CO 0.00 -0.45 1.98 -2.16 0.23 0.00 0.00 176.35 175.95 2kk0 s PRO 98 N -3.95 2.66 0.00 1.29 0.04 -1.26 -4.18 135.00 129.60 2kk0 s PRO 98 Ca 0.52 0.98 0.04 0.00 0.04 0.00 0.00 61.00 62.58 2kk0 s PRO 98 Cb -0.10 -4.39 0.17 0.00 0.04 0.00 0.00 34.50 30.22 2kk0 s PRO 98 CO 0.32 -2.67 1.09 -2.37 0.04 0.00 0.00 177.00 173.41 2kk0 n THR 99 N 7.44 1.58 0.89 1.26 5.66 -1.26 -1.96 114.28 127.88 2kk0 n THR 99 Ca 0.25 0.39 0.09 0.00 -3.05 0.00 0.00 64.05 61.74 2kk0 n THR 99 Cb 0.51 -1.33 0.48 0.00 -1.55 0.00 0.00 70.33 68.44 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 -1.46 0.00 -4.56 1.09 2.88 -1.26 -4.59 113.62 105.72 2kk0 n SER 100 Ca 0.01 0.06 -0.26 0.00 -1.33 0.00 0.00 58.87 57.35 2kk0 n SER 100 Cb 0.04 -0.31 -0.05 0.00 -0.75 0.00 0.00 64.21 63.14 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 -2.62 3.17 0.19 2.46 1.01 -0.83 -4.85 121.20 119.73 2kk0 s ILE 101 Ca 0.17 -0.05 -0.14 0.00 0.00 0.00 0.00 60.65 60.63 2kk0 s ILE 101 Cb 0.13 -3.40 0.16 0.00 0.01 0.00 0.00 42.46 39.36 2kk0 s ILE 101 CO 0.30 -0.38 1.66 0.74 0.00 0.00 0.00 174.94 177.26 2kk0 h THR 102 N 7.46 0.52 -0.31 2.92 2.02 -1.92 -0.09 112.91 123.51 2kk0 h THR 102 Ca -0.08 -0.02 0.00 0.00 0.77 0.00 0.00 66.41 67.08 2kk0 h THR 102 Cb 1.10 0.46 0.00 0.00 -1.74 0.00 0.00 68.15 67.97 2kk0 h THR 102 CO 1.13 0.01 0.00 -1.20 0.37 0.00 0.00 175.52 175.83 2kk0 n SER 103 N -5.31 3.13 -0.23 4.18 7.64 -1.26 -4.41 113.62 117.35 2kk0 n SER 103 Ca 0.06 -2.37 0.02 0.00 1.01 0.00 0.00 58.87 57.59 2kk0 n SER 103 Cb 0.29 -0.52 0.14 0.00 -1.01 0.00 0.00 64.21 63.11 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 3.18 0.94 -0.94 -0.43 0.00 -1.39 -0.75 119.26 119.87 2kk0 h ALA 104 Ca 0.00 0.09 0.17 0.00 0.00 0.00 0.00 54.91 55.16 2kk0 h ALA 104 Cb 1.10 0.04 -0.08 0.00 0.00 0.00 0.00 17.79 18.85 2kk0 h ALA 104 CO 0.20 -0.16 0.60 0.00 0.00 0.00 0.00 179.25 179.89 2kk0 h ALA 105 N 1.47 1.84 0.00 0.00 0.00 -1.81 0.39 119.26 121.16 2kk0 h ALA 105 Ca 0.36 0.03 -0.05 0.00 0.00 0.00 0.00 54.91 55.25 2kk0 h ALA 105 Cb 0.47 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.16 2kk0 h ALA 105 CO -0.33 -0.13 -0.20 0.35 0.00 0.00 0.00 179.25 178.94 2kk0 h PHE 106 N 0.68 0.19 0.20 0.00 3.57 -1.51 -3.06 116.94 117.02 2kk0 h PHE 106 Ca 0.49 -0.11 -0.01 0.00 3.53 0.00 0.00 57.97 61.88 2kk0 h PHE 106 Cb 0.84 -0.02 0.00 0.00 2.79 0.00 0.00 35.95 39.56 2kk0 h PHE 106 CO -0.00 0.92 -0.10 1.15 -2.23 0.00 0.00 178.31 178.05 2kk0 h THR 107 N -0.59 0.83 -0.39 4.41 2.02 -0.82 -0.91 112.91 117.46 2kk0 h THR 107 Ca -0.03 -0.16 0.06 0.00 0.77 0.00 0.00 66.41 67.05 2kk0 h THR 107 Cb 0.98 0.93 -0.05 0.00 -1.74 0.00 0.00 68.15 68.27 2kk0 h THR 107 CO 0.04 0.04 0.09 -0.07 0.37 0.00 0.00 175.52 175.99 2kk0 h LEU 108 N -0.35 0.05 -0.48 2.58 3.38 -1.09 0.43 115.31 119.81 2kk0 h LEU 108 Ca -0.03 0.06 0.05 0.00 0.09 0.00 0.00 57.88 58.05 2kk0 h LEU 108 Cb 0.27 0.07 -0.05 0.00 0.09 0.00 0.00 40.66 41.05 2kk0 h LEU 108 CO 0.05 0.06 0.22 -0.09 0.09 0.00 0.00 178.44 178.77 2kk0 h ARG 109 N 0.23 0.43 0.06 1.13 2.43 -1.45 0.56 114.38 117.77 2kk0 h ARG 109 Ca 0.18 -0.03 -0.00 0.00 -0.81 0.00 0.00 59.98 59.33 2kk0 h ARG 109 Cb 0.20 -0.10 0.00 0.00 -0.42 0.00 0.00 29.97 29.66 2kk0 h ARG 109 CO -0.23 0.28 -0.03 1.15 -1.51 0.00 0.00 179.97 179.64 2kk0 h THR 110 N 0.44 1.07 -0.53 0.20 2.02 -0.49 -0.94 112.91 114.68 2kk0 h THR 110 Ca 0.22 -0.43 -0.05 0.00 0.77 0.00 0.00 66.41 66.92 2kk0 h THR 110 Cb 0.15 1.35 -0.02 0.00 -1.74 0.00 0.00 68.15 67.89 2kk0 h THR 110 CO -0.17 0.11 0.15 1.56 0.37 0.00 0.00 175.52 177.53 2kk0 h GLN 111 N -0.27 0.83 -0.45 6.66 1.08 -0.82 -1.29 115.11 120.84 2kk0 h GLN 111 Ca -0.01 -0.19 0.03 0.00 -1.45 0.00 0.00 58.65 57.04 2kk0 h GLN 111 Cb 0.24 -0.11 -0.04 0.00 -0.05 0.00 0.00 27.48 27.52 2kk0 h GLN 111 CO 0.01 0.78 0.23 -0.92 -0.95 0.00 0.00 178.83 177.99 2kk0 h TYR 112 N 0.73 0.43 -0.80 2.96 5.03 -0.88 -1.90 116.97 122.53 2kk0 h TYR 112 Ca 0.17 0.02 0.06 0.00 2.58 0.00 0.00 58.73 61.56 2kk0 h TYR 112 Cb 0.31 -0.13 -0.06 0.00 1.55 0.00 0.00 36.73 38.40 2kk0 h TYR 112 CO 0.02 0.23 0.48 1.98 -1.32 0.00 0.00 178.16 179.55 2kk0 h MET 113 N 0.47 0.85 0.09 1.82 4.05 -0.75 0.37 114.93 121.84 2kk0 h MET 113 Ca 0.19 -0.05 -0.00 0.00 -0.28 0.00 0.00 59.70 59.56 2kk0 h MET 113 Cb 0.08 -0.19 0.00 0.00 -0.80 0.00 0.00 31.60 30.69 2kk0 h MET 113 CO -0.12 0.56 -0.04 0.87 0.23 0.00 0.00 176.91 178.41 2kk0 h LYS 114 N 0.88 -0.12 0.00 0.39 1.57 -0.78 -3.35 116.57 115.15 2kk0 h LYS 114 Ca 0.35 0.01 -0.37 0.00 -1.87 0.00 0.00 60.65 58.77 2kk0 h LYS 114 Cb 0.18 0.03 -0.06 0.00 0.08 0.00 0.00 32.23 32.47 2kk0 h LYS 114 CO -0.18 0.12 -2.23 0.66 -0.57 0.00 0.00 179.45 177.25 2kk0 n TYR 115 N -5.04 0.00 0.02 -1.35 4.01 -0.76 -4.77 117.16 109.27 2kk0 n TYR 115 Ca -0.08 0.00 -0.01 0.00 -0.16 0.00 0.00 57.90 57.65 2kk0 n TYR 115 Cb 0.16 -0.82 -0.09 0.00 -0.31 0.00 0.00 39.34 38.29 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 -4.07 0.84 -0.17 7.72 4.77 0.66 -4.24 117.00 122.52 2kk0 n LEU 116 Ca -0.44 0.37 -0.08 0.00 -0.03 0.00 0.00 56.01 55.83 2kk0 n LEU 116 Cb 0.81 0.09 0.01 0.00 -2.33 0.00 0.00 43.42 42.00 2kk0 n LEU 116 CO 0.03 0.17 1.02 0.22 -1.33 0.00 0.00 177.39 177.50 2kk0 h TYR 117 N 0.00 0.67 -0.83 -1.77 3.20 -0.58 -1.77 116.97 115.89 2kk0 h TYR 117 Ca -0.18 -0.01 0.18 0.00 3.14 0.00 0.00 58.73 61.86 2kk0 h TYR 117 Cb 1.62 -0.21 -0.11 0.00 1.54 0.00 0.00 36.73 39.57 2kk0 h TYR 117 CO 0.00 0.49 0.34 -1.35 -1.64 0.00 0.00 178.16 176.00 2kk0 h PRO 118 N 0.64 0.41 -0.06 1.82 0.11 -1.77 0.18 132.00 133.33 2kk0 h PRO 118 Ca 0.17 -0.02 -0.01 0.00 0.11 0.00 0.00 66.00 66.25 2kk0 h PRO 118 Cb 0.05 -0.09 -0.00 0.00 0.11 0.00 0.00 31.00 31.06 2kk0 h PRO 118 CO -0.03 0.27 0.01 -0.92 -0.21 0.00 0.00 178.00 177.12 2kk0 h TYR 119 N 0.42 0.11 0.06 0.65 5.03 -1.65 -2.31 116.97 119.28 2kk0 h TYR 119 Ca 0.49 -0.02 0.02 0.00 2.58 0.00 0.00 58.73 61.81 2kk0 h TYR 119 Cb 0.84 -0.03 -0.05 0.00 1.55 0.00 0.00 36.73 39.04 2kk0 h TYR 119 CO -0.16 0.35 -0.41 1.49 -1.32 0.00 0.00 178.16 178.11 2kk0 h GLU 120 N -0.16 -0.59 -0.51 1.82 4.57 -0.78 0.85 114.58 119.78 2kk0 h GLU 120 Ca 0.02 0.04 0.12 0.00 -1.18 0.00 0.00 59.36 58.35 2kk0 h GLU 120 Cb 0.30 0.13 -0.03 0.00 -0.16 0.00 0.00 28.75 29.00 2kk0 h GLU 120 CO 0.00 -0.39 0.35 0.00 -1.18 0.00 0.00 179.01 177.79 2kk0 h GLU 122 N 0.17 0.00 0.13 0.00 4.57 -1.08 -3.37 114.58 115.00 2kk0 h GLU 122 Ca 0.24 0.00 -0.30 0.00 -1.18 0.00 0.00 59.36 58.12 2kk0 h GLU 122 Cb 0.73 0.00 -0.00 0.00 -0.16 0.00 0.00 28.75 29.32 2kk0 h GLU 122 CO -0.04 0.58 -1.50 0.87 -1.18 0.00 0.00 179.01 177.75 2kk0 h LYS 123 N -1.00 0.27 0.00 1.92 1.79 -0.79 -3.43 116.57 115.33 2kk0 h LYS 123 Ca -0.18 -0.45 0.00 0.00 -2.18 0.00 0.00 60.65 57.83 2kk0 h LYS 123 Cb 0.93 0.17 0.00 0.00 -1.58 0.00 0.00 32.23 31.75 2kk0 h LYS 123 CO -0.11 1.14 -0.09 0.54 -1.08 0.00 0.00 179.45 179.85 2kk0 n ARG 124 N -3.47 0.05 -1.38 3.15 5.12 -0.25 -5.05 116.66 114.82 2kk0 n ARG 124 Ca -0.16 0.02 0.00 0.00 -1.93 0.00 0.00 57.85 55.78 2kk0 n ARG 124 Cb 1.04 -0.48 0.00 0.00 -1.16 0.00 0.00 32.46 31.86 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 1.94 0.75 0.27 -0.13 0.00 0.65 -4.95 105.19 103.72 2kk0 n GLY 125 Ca -0.01 -0.68 0.17 0.00 0.00 0.00 0.00 46.02 45.50 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 0.00 -8.49 0.99 3.38 -1.87 -3.44 115.31 105.88 2kk0 h LEU 126 Ca 0.00 0.00 -0.25 0.00 0.09 0.00 0.00 57.88 57.72 2kk0 h LEU 126 Cb 0.64 0.00 -0.15 0.00 0.09 0.00 0.00 40.66 41.24 2kk0 h LEU 126 CO 0.00 0.00 -0.70 -0.44 0.09 0.00 0.00 178.44 177.39 2kk0 s SER 127 N -5.36 1.31 0.14 -0.43 0.01 -1.26 -4.69 113.70 103.42 2kk0 s SER 127 Ca 0.00 -1.00 0.06 0.00 1.31 0.00 0.00 55.95 56.32 2kk0 s SER 127 Cb 0.10 0.07 -0.04 0.00 0.21 0.00 0.00 66.02 66.35 2kk0 s SER 127 CO 0.49 -0.43 0.03 0.20 0.41 0.00 0.00 173.24 173.94 2kk0 s ASN 128 N -3.05 5.03 0.46 2.44 0.01 -1.26 -4.86 114.94 113.71 2kk0 s ASN 128 Ca 0.13 -0.25 0.15 0.00 -0.71 0.00 0.00 52.86 52.18 2kk0 s ASN 128 Cb 0.04 -1.18 1.05 0.00 0.41 0.00 0.00 41.25 41.58 2kk0 s ASN 128 CO -0.03 0.12 2.02 1.55 -1.51 0.00 0.00 177.10 179.24 2kk0 h PRO 129 N 2.93 0.00 0.12 -0.60 0.13 -2.00 -2.31 132.00 130.28 2kk0 h PRO 129 Ca -0.47 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 64.65 2kk0 h PRO 129 Cb 1.19 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.32 2kk0 h PRO 129 CO 0.60 0.16 -0.06 -0.91 -0.23 0.00 0.00 178.00 177.55 2kk0 h ASN 130 N 0.00 -0.14 -0.53 1.44 2.35 -2.02 -3.27 115.58 113.40 2kk0 h ASN 130 Ca -0.00 -0.36 0.09 0.00 -0.55 0.00 0.00 56.30 55.47 2kk0 h ASN 130 Cb 0.28 0.04 -0.03 0.00 0.05 0.00 0.00 38.32 38.66 2kk0 h ASN 130 CO 0.02 0.46 0.36 1.05 -1.65 0.00 0.00 177.43 177.67 2kk0 h GLU 131 N -0.93 0.36 -0.24 0.81 4.11 -1.99 -2.62 114.58 114.07 2kk0 h GLU 131 Ca -0.02 -0.02 0.06 0.00 0.07 0.00 0.00 59.36 59.45 2kk0 h GLU 131 Cb 0.50 -0.08 -0.07 0.00 0.50 0.00 0.00 28.75 29.60 2kk0 h GLU 131 CO 0.03 0.24 -0.26 1.25 0.07 0.00 0.00 179.01 180.34 2kk0 h LEU 132 N 0.37 -0.82 -0.68 3.06 5.85 -1.48 0.55 115.31 122.16 2kk0 h LEU 132 Ca 0.24 0.14 -0.04 0.00 0.84 0.00 0.00 57.88 59.07 2kk0 h LEU 132 Cb 0.48 0.38 -0.03 0.00 0.37 0.00 0.00 40.66 41.86 2kk0 h LEU 132 CO -0.06 -0.29 0.27 -0.61 -0.34 0.00 0.00 178.44 177.41 2kk0 h GLN 133 N -0.26 1.02 -0.82 1.25 5.75 -1.52 -1.45 115.11 119.08 2kk0 h GLN 133 Ca 0.14 -0.19 0.01 0.00 -0.15 0.00 0.00 58.65 58.46 2kk0 h GLN 133 Cb 0.48 -0.17 -0.04 0.00 1.07 0.00 0.00 27.48 28.82 2kk0 h GLN 133 CO -0.39 0.85 0.54 0.00 -2.65 0.00 0.00 178.83 177.18 2kk0 h ALA 134 N 1.12 1.05 0.28 3.38 0.00 -1.36 0.06 119.26 123.79 2kk0 h ALA 134 Ca 0.23 -0.05 -0.01 0.00 0.00 0.00 0.00 54.91 55.07 2kk0 h ALA 134 Cb 0.21 -0.32 0.00 0.00 0.00 0.00 0.00 17.79 17.68 2kk0 h ALA 134 CO -0.02 0.43 -0.14 0.00 0.00 0.00 0.00 179.25 179.53 2kk0 h ALA 135 N 1.31 -0.38 -0.55 0.00 0.00 -0.43 -1.82 119.26 117.39 2kk0 h ALA 135 Ca 0.31 -0.12 0.00 0.00 0.00 0.00 0.00 54.91 55.10 2kk0 h ALA 135 Cb -0.10 0.15 -0.03 0.00 0.00 0.00 0.00 17.79 17.81 2kk0 h ALA 135 CO -0.08 -0.66 0.36 0.82 0.00 0.00 0.00 179.25 179.69 2kk0 h ILE 136 N -0.48 1.15 -0.92 0.00 2.04 -1.16 -1.98 117.51 116.16 2kk0 h ILE 136 Ca -0.04 -0.29 0.03 0.00 1.00 0.00 0.00 64.86 65.57 2kk0 h ILE 136 Cb 0.36 0.35 -0.05 0.00 -0.74 0.00 0.00 36.82 36.74 2kk0 h ILE 136 CO 0.06 0.15 0.60 -0.78 0.00 0.00 0.00 178.15 178.18 2kk0 h ASP 137 N 0.75 1.00 -0.54 1.72 3.58 -0.94 -0.82 116.42 121.17 2kk0 h ASP 137 Ca 0.20 -0.01 0.02 0.00 0.42 0.00 0.00 57.03 57.66 2kk0 h ASP 137 Cb -0.07 -0.23 -0.03 0.00 1.72 0.00 0.00 39.33 40.72 2kk0 h ASP 137 CO -0.04 0.69 0.33 0.28 -2.88 0.00 0.00 179.24 177.62 2kk0 h SER 138 N 1.17 0.54 -0.12 2.28 0.02 -0.91 -2.44 113.55 114.10 2kk0 h SER 138 Ca 0.36 0.00 -0.03 0.00 -0.84 0.00 0.00 61.79 61.28 2kk0 h SER 138 Cb -0.02 -0.11 -0.01 0.00 0.14 0.00 0.00 62.40 62.39 2kk0 h SER 138 CO -0.11 0.38 -0.01 0.78 -1.14 0.00 0.00 176.83 176.73 2kk0 h ASN 139 N 0.66 0.30 -0.54 3.07 -0.26 -0.52 -1.56 115.58 116.73 2kk0 h ASN 139 Ca 0.21 -0.04 -0.11 0.00 -0.56 0.00 0.00 56.30 55.80 2kk0 h ASN 139 Cb 0.01 -0.08 -0.02 0.00 -1.06 0.00 0.00 38.32 37.17 2kk0 h ASN 139 CO -0.09 0.36 -0.09 0.03 -1.06 0.00 0.00 177.43 176.58 2kk0 h ARG 140 N 0.32 1.02 -0.41 0.81 3.08 -0.74 -3.14 114.38 115.32 2kk0 h ARG 140 Ca 0.07 -0.36 -0.15 0.00 0.07 0.00 0.00 59.98 59.61 2kk0 h ARG 140 Cb 0.23 -0.07 -0.01 0.00 0.08 0.00 0.00 29.97 30.20 2kk0 h ARG 140 CO 0.01 1.05 -0.32 -0.09 -1.07 0.00 0.00 179.97 179.55 2kk0 h ARG 141 N 0.91 0.94 -6.13 0.04 2.43 -1.00 -3.42 114.38 108.15 2kk0 h ARG 141 Ca 0.15 -0.46 -0.57 0.00 -0.81 0.00 0.00 59.98 58.29 2kk0 h ARG 141 Cb 0.65 -0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 30.18 2kk0 h ARG 141 CO 0.04 1.12 1.36 -1.21 -1.51 0.00 0.00 179.97 179.78 2kk0 s GLU 142 N -4.49 3.16 0.00 0.20 2.02 -0.63 -4.80 118.70 114.15 2kk0 s GLU 142 Ca -0.11 1.54 0.00 0.00 0.02 0.00 0.00 54.97 56.41 2kk0 s GLU 142 Cb 0.11 -4.28 0.00 0.00 0.10 0.00 0.00 34.13 30.06 2kk0 s GLU 142 CO 0.87 -2.07 0.00 0.41 0.02 0.00 0.00 175.26 174.49 2kk0 n GLY 143 N 5.57 3.29 3.92 -1.39 0.00 -1.26 -4.94 105.19 110.37 2kk0 n GLY 143 Ca 0.25 -0.06 -0.26 0.00 0.00 0.00 0.00 46.02 45.95 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 4.61 3.53 0.00 1.61 0.52 -1.26 -5.25 118.95 122.71 2kk0 s ARG 144 Ca 0.00 0.02 0.28 0.00 -0.52 0.00 0.00 55.73 55.51 2kk0 s ARG 144 Cb 0.00 -2.48 0.95 0.00 0.52 0.00 0.00 34.95 33.94 2kk0 s ARG 144 CO 0.00 -0.07 1.69 2.89 0.02 0.00 0.00 175.30 179.83