#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kk4 n GLY 2 N 0.00 1.78 0.00 1.08 0.00 -1.26 -4.17 105.19 102.62 2kk4 n GLY 2 Ca 0.00 -0.40 0.00 0.00 0.00 0.00 0.00 46.02 45.62 2kk4 n GLY 2 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 173.32 174.89 2kk4 n HIS 3 N 3.64 0.00 -0.03 1.61 -0.00 -1.26 -5.00 115.22 114.18 2kk4 n HIS 3 Ca 0.00 0.00 -0.02 0.00 0.46 0.00 0.00 57.72 58.16 2kk4 n HIS 3 Cb 0.00 0.05 -0.01 0.00 -0.12 0.00 0.00 29.99 29.91 2kk4 n HIS 3 CO 0.00 0.00 0.00 0.52 0.46 0.00 0.00 176.34 177.32 2kk4 h MET 4 N 0.00 0.00 -0.78 1.57 2.86 -2.01 -3.48 114.93 113.09 2kk4 h MET 4 Ca 0.00 0.00 -0.32 0.00 -2.06 0.00 0.00 59.70 57.32 2kk4 h MET 4 Cb 0.47 0.00 -0.13 0.00 0.06 0.00 0.00 31.60 32.00 2kk4 h MET 4 CO 0.00 0.00 -0.29 -0.25 1.06 0.00 0.00 176.91 177.43 2kk4 n ASP 5 N -3.29 -5.54 0.00 1.22 9.92 -1.26 -4.82 116.55 112.78 2kk4 n ASP 5 Ca -0.03 0.39 -0.04 0.00 -0.53 0.00 0.00 54.79 54.58 2kk4 n ASP 5 Cb 0.10 -4.48 -0.11 0.00 -0.64 0.00 0.00 41.12 35.98 2kk4 n ASP 5 CO 0.00 0.00 0.00 0.18 0.13 0.00 0.00 177.20 177.51 2kk4 n LEU 6 N -1.80 0.87 -4.86 0.64 4.77 -1.26 -4.94 117.00 110.41 2kk4 n LEU 6 Ca -0.16 0.40 -0.27 0.00 -0.03 0.00 0.00 56.01 55.95 2kk4 n LEU 6 Cb 0.63 0.12 -0.02 0.00 -2.33 0.00 0.00 43.42 41.82 2kk4 n LEU 6 CO 0.24 0.27 -0.02 0.27 -1.33 0.00 0.00 177.39 176.82 2kk4 s ILE 7 N -2.76 1.69 0.00 -0.08 -4.36 -1.26 -4.69 121.20 109.74 2kk4 s ILE 7 Ca -0.04 -1.58 0.00 0.00 -0.26 0.00 0.00 60.65 58.77 2kk4 s ILE 7 Cb 0.08 -2.27 0.00 0.00 1.25 0.00 0.00 42.46 41.52 2kk4 s ILE 7 CO 0.82 0.00 0.00 0.00 0.24 0.00 0.00 174.94 176.00 2kk4 s MET 9 N -0.92 3.85 -0.49 0.00 -1.94 -1.26 -4.88 119.30 113.65 2kk4 s MET 9 Ca 0.00 0.31 -0.25 0.00 -1.71 0.00 0.00 55.69 54.03 2kk4 s MET 9 Cb 0.00 -2.93 0.03 0.00 2.01 0.00 0.00 34.83 33.94 2kk4 s MET 9 CO 0.00 0.50 0.95 0.71 -0.01 0.00 0.00 175.02 177.17 2kk4 s TYR 10 N -1.48 2.87 -0.28 -0.03 2.02 -0.78 -1.50 117.35 118.17 2kk4 s TYR 10 Ca 0.37 0.30 -0.29 0.00 -0.37 0.00 0.00 57.07 57.09 2kk4 s TYR 10 Cb -0.14 -4.05 0.01 0.00 -0.40 0.00 0.00 41.96 37.38 2kk4 s TYR 10 CO 0.19 -1.20 1.04 0.08 -1.57 0.00 0.00 175.55 174.09 2kk4 s VAL 11 N 3.91 4.60 -0.24 0.71 1.01 -0.15 -1.69 120.40 128.54 2kk4 s VAL 11 Ca 0.36 1.81 -0.03 0.00 0.00 0.00 0.00 61.98 64.12 2kk4 s VAL 11 Cb -0.10 -4.35 0.01 0.00 0.00 0.00 0.00 36.38 31.93 2kk4 s VAL 11 CO 0.25 -0.34 -0.04 -0.36 0.00 0.00 0.00 175.10 174.61 2kk4 s PHE 12 N 3.42 3.01 -0.97 5.22 0.40 -0.13 -1.54 117.98 127.39 2kk4 s PHE 12 Ca 0.44 -1.18 -0.24 0.00 -0.60 0.00 0.00 56.93 55.35 2kk4 s PHE 12 Cb -0.13 -2.10 0.03 0.00 0.51 0.00 0.00 43.02 41.32 2kk4 s PHE 12 CO 0.11 -0.62 1.54 0.21 0.70 0.00 0.00 175.22 177.15 2kk4 s LYS 13 N 1.42 3.35 2.44 0.44 2.20 0.06 -1.53 119.74 128.12 2kk4 s LYS 13 Ca 0.03 -0.86 0.00 0.00 -0.36 0.00 0.00 55.97 54.79 2kk4 s LYS 13 Cb -0.15 -5.19 0.00 0.00 -1.51 0.00 0.00 37.83 30.98 2kk4 s LYS 13 CO -0.03 -2.43 0.00 0.41 -0.36 0.00 0.00 175.35 172.94 2kk4 n GLY 14 N 6.73 1.75 0.00 5.54 0.00 0.26 -2.43 105.19 117.04 2kk4 n GLY 14 Ca 0.32 0.12 0.00 0.00 0.00 0.00 0.00 46.02 46.46 2kk4 n GLY 14 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 2kk4 n GLU 15 N 0.00 1.42 -2.71 1.61 0.28 -1.26 -4.89 120.64 115.09 2kk4 n GLU 15 Ca 0.00 -0.01 -0.39 0.00 -0.16 0.00 0.00 57.16 56.61 2kk4 n GLU 15 Cb 0.00 -1.03 -0.06 0.00 1.43 0.00 0.00 31.44 31.78 2kk4 n GLU 15 CO 0.00 0.00 0.00 -1.83 -0.16 0.00 0.00 177.13 175.14 2kk4 s GLU 16 N -2.06 4.68 -0.63 3.44 -1.05 -1.02 -4.97 118.70 117.09 2kk4 s GLU 16 Ca -0.00 1.47 -0.26 0.00 -0.15 0.00 0.00 54.97 56.02 2kk4 s GLU 16 Cb 0.01 -3.03 -0.03 0.00 -0.44 0.00 0.00 34.13 30.64 2kk4 s GLU 16 CO 0.05 0.34 1.91 0.45 0.95 0.00 0.00 175.26 178.95 2kk4 s SER 17 N -1.34 5.19 -0.11 0.83 0.15 -1.26 -0.76 113.70 116.41 2kk4 s SER 17 Ca 0.46 0.30 -0.08 0.00 0.70 0.00 0.00 55.95 57.33 2kk4 s SER 17 Cb -0.24 -2.53 -0.07 0.00 -1.71 0.00 0.00 66.02 61.48 2kk4 s SER 17 CO 0.30 -2.45 0.23 0.15 1.20 0.00 0.00 173.24 172.66 2kk4 h PHE 18 N 14.95 -0.03 0.00 3.44 3.57 -1.62 -3.47 116.94 133.78 2kk4 h PHE 18 Ca -0.23 -0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.27 2kk4 h PHE 18 Cb 1.16 0.01 0.00 0.00 2.79 0.00 0.00 35.95 39.90 2kk4 h PHE 18 CO 1.05 0.23 0.00 0.41 -2.23 0.00 0.00 178.31 177.77 2kk4 n GLY 19 N 1.65 -0.93 3.17 2.40 0.00 -0.66 -4.83 105.19 105.99 2kk4 n GLY 19 Ca -0.03 0.13 -0.12 0.00 0.00 0.00 0.00 46.02 46.00 2kk4 n GLY 19 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 2kk4 s GLU 20 N -0.07 0.32 -0.42 1.61 -1.05 -1.03 -0.98 118.70 117.09 2kk4 s GLU 20 Ca 0.00 0.48 -0.28 0.00 -0.15 0.00 0.00 54.97 55.02 2kk4 s GLU 20 Cb 0.00 0.09 -0.00 0.00 -0.44 0.00 0.00 34.13 33.78 2kk4 s GLU 20 CO 0.00 -0.08 1.57 -1.54 0.95 0.00 0.00 175.26 176.16 2kk4 s SER 21 N 0.51 6.08 -0.18 0.83 1.04 -0.56 -0.89 113.70 120.54 2kk4 s SER 21 Ca -0.03 0.87 0.13 0.00 0.48 0.00 0.00 55.95 57.39 2kk4 s SER 21 Cb -0.04 -2.54 -0.23 0.00 0.10 0.00 0.00 66.02 63.31 2kk4 s SER 21 CO -0.03 -1.63 0.12 0.00 0.98 0.00 0.00 173.24 172.68 2kk4 n ILE 22 N 7.17 1.47 -3.81 -1.02 0.00 -0.58 -0.38 119.36 122.21 2kk4 n ILE 22 Ca 0.18 -0.78 -0.08 0.00 0.00 0.00 0.00 62.75 62.07 2kk4 n ILE 22 Cb 0.48 -0.82 0.02 0.00 0.00 0.00 0.00 39.64 39.33 2kk4 n ILE 22 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 176.55 175.93 2kk4 s ASP 23 N -5.88 -0.01 -0.20 9.51 2.15 -1.00 -4.79 116.67 116.46 2kk4 s ASP 23 Ca -0.15 -1.11 -0.18 0.00 0.43 0.00 0.00 52.55 51.54 2kk4 s ASP 23 Cb 0.07 0.83 0.05 0.00 -0.30 0.00 0.00 42.92 43.58 2kk4 s ASP 23 CO 0.78 -1.65 0.52 0.54 -0.17 0.00 0.00 175.17 175.19 2kk4 s VAL 24 N -2.36 -0.00 -0.03 1.11 0.11 -1.26 -0.60 120.40 117.36 2kk4 s VAL 24 Ca 0.16 0.00 -0.01 0.00 -2.93 0.00 0.00 61.98 59.19 2kk4 s VAL 24 Cb -0.05 -0.73 0.03 0.00 -1.53 0.00 0.00 36.38 34.09 2kk4 s VAL 24 CO 0.11 0.00 0.07 -0.72 -3.33 0.00 0.00 175.10 171.23 2kk4 s TYR 25 N 0.33 -0.05 0.00 1.54 1.13 -0.53 -4.92 117.35 114.84 2kk4 s TYR 25 Ca -0.00 0.25 0.00 0.00 -1.41 0.00 0.00 57.07 55.90 2kk4 s TYR 25 Cb -0.04 -0.13 0.00 0.00 -1.10 0.00 0.00 41.96 40.69 2kk4 s TYR 25 CO 0.00 -0.10 0.00 0.41 -2.51 0.00 0.00 175.55 173.35 2kk4 n GLY 26 N 3.92 0.69 0.46 5.49 0.00 -1.26 -1.21 105.19 113.29 2kk4 n GLY 26 Ca -0.24 0.56 0.07 0.00 0.00 0.00 0.00 46.02 46.42 2kk4 n GLY 26 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2kk4 n ASP 27 N 9.35 2.97 -3.72 1.61 9.92 -1.26 -4.85 116.55 130.56 2kk4 n ASP 27 Ca 0.00 -2.71 -0.16 0.00 -0.53 0.00 0.00 54.79 51.39 2kk4 n ASP 27 Cb 0.00 -0.37 -0.16 0.00 -0.64 0.00 0.00 41.12 39.95 2kk4 n ASP 27 CO 0.00 0.00 0.00 -0.31 0.13 0.00 0.00 177.20 177.02 2kk4 s TYR 28 N -2.25 -0.06 -0.43 1.24 2.02 -0.35 -2.55 117.35 114.97 2kk4 s TYR 28 Ca 0.29 0.35 -0.27 0.00 -0.37 0.00 0.00 57.07 57.08 2kk4 s TYR 28 Cb 0.23 -0.26 0.02 0.00 -0.40 0.00 0.00 41.96 41.56 2kk4 s TYR 28 CO 0.07 -0.17 1.01 -1.17 -1.57 0.00 0.00 175.55 173.72 2kk4 s LEU 29 N 1.61 3.87 -0.29 -1.29 2.96 0.06 -1.46 118.68 124.14 2kk4 s LEU 29 Ca -0.03 0.44 -0.29 0.00 -0.22 0.00 0.00 54.13 54.03 2kk4 s LEU 29 Cb -0.12 -3.37 -0.01 0.00 0.50 0.00 0.00 46.19 43.19 2kk4 s LEU 29 CO -0.04 -1.06 1.58 -0.63 -1.32 0.00 0.00 176.35 174.88 2kk4 s ILE 30 N 3.92 3.73 -0.24 6.68 -1.09 0.23 -0.60 121.20 133.84 2kk4 s ILE 30 Ca 0.42 0.80 -0.04 0.00 -2.23 0.00 0.00 60.65 59.60 2kk4 s ILE 30 Cb -0.10 -3.83 0.00 0.00 -1.58 0.00 0.00 42.46 36.95 2kk4 s ILE 30 CO 0.25 -0.42 -0.03 -0.69 -1.23 0.00 0.00 174.94 172.82 2kk4 s VAL 31 N 5.51 3.29 -0.06 2.92 1.01 -0.80 -1.53 120.40 130.75 2kk4 s VAL 31 Ca 0.70 -0.66 -0.30 0.00 0.00 0.00 0.00 61.98 61.72 2kk4 s VAL 31 Cb -0.21 -2.57 -0.02 0.00 0.00 0.00 0.00 36.38 33.57 2kk4 s VAL 31 CO 0.30 0.32 1.09 -0.75 0.00 0.00 0.00 175.10 176.07 2kk4 s LYS 32 N 1.44 4.41 -0.51 2.72 2.47 -0.07 -1.07 119.74 129.13 2kk4 s LYS 32 Ca 0.04 1.53 0.06 0.00 -1.56 0.00 0.00 55.97 56.04 2kk4 s LYS 32 Cb -0.15 -3.53 0.22 0.00 -1.46 0.00 0.00 37.83 32.91 2kk4 s LYS 32 CO -0.03 -0.34 0.53 1.33 0.16 0.00 0.00 175.35 177.00 2kk4 n VAL 33 N 4.47 0.28 0.00 4.02 0.24 -0.38 -2.45 118.33 124.51 2kk4 n VAL 33 Ca 0.09 -4.29 0.00 0.00 -2.04 0.00 0.00 64.34 58.10 2kk4 n VAL 33 Cb 0.48 -1.95 0.00 0.00 -1.47 0.00 0.00 33.84 30.89 2kk4 n VAL 33 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 2kk4 n GLY 34 N 1.72 0.48 0.07 7.63 0.00 -1.26 -2.79 105.19 111.03 2kk4 n GLY 34 Ca 0.25 0.74 -0.13 0.00 0.00 0.00 0.00 46.02 46.88 2kk4 n GLY 34 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 173.32 172.41 2kk4 h THR 35 N 0.00 1.41 -4.58 2.61 1.35 -2.02 -3.49 112.91 108.20 2kk4 h THR 35 Ca 0.00 -1.26 -0.42 0.00 -0.55 0.00 0.00 66.41 64.18 2kk4 h THR 35 Cb 0.00 2.22 -0.14 0.00 -1.73 0.00 0.00 68.15 68.51 2kk4 h THR 35 CO 0.00 0.33 -0.53 -1.61 -0.25 0.00 0.00 175.52 173.46 2kk4 s GLU 36 N -4.11 1.62 -0.38 4.72 2.02 -1.12 -5.13 118.70 116.32 2kk4 s GLU 36 Ca -0.16 -1.93 -0.10 0.00 0.02 0.00 0.00 54.97 52.80 2kk4 s GLU 36 Cb 0.02 0.21 0.04 0.00 0.10 0.00 0.00 34.13 34.50 2kk4 s GLU 36 CO 0.69 -0.56 0.20 -0.06 0.02 0.00 0.00 175.26 175.55 2kk4 s PHE 37 N -3.61 3.27 -0.50 1.61 0.40 -1.26 -1.24 117.98 116.64 2kk4 s PHE 37 Ca 0.39 -1.19 -0.18 0.00 -0.60 0.00 0.00 56.93 55.34 2kk4 s PHE 37 Cb 0.04 -2.55 0.06 0.00 0.51 0.00 0.00 43.02 41.08 2kk4 s PHE 37 CO 0.22 -0.72 0.58 -0.51 0.70 0.00 0.00 175.22 175.49 2kk4 s LEU 38 N 1.49 5.09 -0.90 -0.37 1.02 -0.24 -4.30 118.68 120.48 2kk4 s LEU 38 Ca 0.01 -0.99 -0.25 0.00 0.02 0.00 0.00 54.13 52.93 2kk4 s LEU 38 Cb -0.20 -2.39 0.04 0.00 0.02 0.00 0.00 46.19 43.65 2kk4 s LEU 38 CO 0.05 -0.84 1.37 0.00 0.02 0.00 0.00 176.35 176.95 2kk4 s ALA 39 N 2.43 2.73 -0.01 4.21 0.00 -0.56 -1.91 121.76 128.66 2kk4 s ALA 39 Ca 0.13 -1.88 -0.30 0.00 0.00 0.00 0.00 51.96 49.91 2kk4 s ALA 39 Cb -0.20 -4.41 -0.06 0.00 0.00 0.00 0.00 23.12 18.45 2kk4 s ALA 39 CO 0.11 -3.47 1.43 0.08 0.00 0.00 0.00 175.76 173.91 2kk4 s VAL 40 N 5.29 3.67 0.39 0.00 1.01 0.23 -4.49 120.40 126.51 2kk4 s VAL 40 Ca 0.41 1.04 -0.26 0.00 0.00 0.00 0.00 61.98 63.17 2kk4 s VAL 40 Cb -0.04 -3.67 -0.11 0.00 0.00 0.00 0.00 36.38 32.57 2kk4 s VAL 40 CO 0.01 -0.01 1.30 -0.81 0.00 0.00 0.00 175.10 175.59 2kk4 n PRO 41 N 5.56 2.06 -0.01 2.72 -0.04 -1.26 -0.76 135.00 143.26 2kk4 n PRO 41 Ca 0.14 0.73 0.03 0.00 -0.04 0.00 0.00 63.50 64.36 2kk4 n PRO 41 Cb 0.43 -2.40 0.39 0.00 -0.04 0.00 0.00 33.50 31.89 2kk4 n PRO 41 CO 0.00 0.00 0.00 0.87 -0.04 0.00 0.00 175.50 176.33 2kk4 h LYS 42 N 2.31 0.56 0.00 0.54 1.79 -1.87 -0.98 116.57 118.92 2kk4 h LYS 42 Ca -0.48 -0.05 -0.01 0.00 -2.18 0.00 0.00 60.65 57.93 2kk4 h LYS 42 Cb 1.29 -0.12 -0.00 0.00 -1.58 0.00 0.00 32.23 31.81 2kk4 h LYS 42 CO 0.61 0.41 -0.06 1.57 -1.08 0.00 0.00 179.45 180.90 2kk4 h LYS 43 N 0.58 0.00 0.00 3.15 -0.00 -1.91 -2.80 116.57 115.58 2kk4 h LYS 43 Ca 0.15 0.00 -0.12 0.00 -0.00 0.00 0.00 60.65 60.68 2kk4 h LYS 43 Cb 0.01 0.00 -0.02 0.00 -0.00 0.00 0.00 32.23 32.22 2kk4 h LYS 43 CO -0.03 0.06 -0.58 1.03 -0.00 0.00 0.00 179.45 179.94 2kk4 h SER 44 N 0.00 0.00 -2.43 7.07 0.87 -1.54 -3.43 113.55 114.09 2kk4 h SER 44 Ca -0.00 0.00 -0.57 0.00 -1.23 0.00 0.00 61.79 59.99 2kk4 h SER 44 Cb 0.47 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 62.42 2kk4 h SER 44 CO 0.01 0.58 1.29 -0.63 -0.53 0.00 0.00 176.83 177.55 2kk4 s ILE 45 N -3.33 3.32 -0.14 2.23 1.09 -1.06 -0.07 121.20 123.24 2kk4 s ILE 45 Ca 0.01 0.35 -0.29 0.00 -1.10 0.00 0.00 60.65 59.62 2kk4 s ILE 45 Cb 0.11 -3.35 -0.26 0.00 -1.06 0.00 0.00 42.46 37.90 2kk4 s ILE 45 CO 0.74 -0.17 0.77 0.11 -0.10 0.00 0.00 174.94 176.29 2kk4 h LYS 46 N 12.45 -0.00 -2.86 2.79 1.79 -0.97 -3.47 116.57 126.30 2kk4 h LYS 46 Ca -0.39 0.00 -0.17 0.00 -2.18 0.00 0.00 60.65 57.91 2kk4 h LYS 46 Cb 1.20 0.00 -0.29 0.00 -1.58 0.00 0.00 32.23 31.55 2kk4 h LYS 46 CO 0.98 0.99 -0.44 -1.12 -1.08 0.00 0.00 179.45 178.78 2kk4 s SER 47 N -6.21 -0.18 -0.46 0.86 0.01 -0.76 -5.05 113.70 101.92 2kk4 s SER 47 Ca -0.19 0.66 -0.24 0.00 1.31 0.00 0.00 55.95 57.49 2kk4 s SER 47 Cb -0.03 0.64 0.03 0.00 0.21 0.00 0.00 66.02 66.86 2kk4 s SER 47 CO 0.69 -0.19 0.85 0.54 0.41 0.00 0.00 173.24 175.53 2kk4 s VAL 48 N 1.68 4.56 0.45 3.43 0.11 -1.26 -0.98 120.40 128.39 2kk4 s VAL 48 Ca -0.06 0.54 0.07 0.00 -2.93 0.00 0.00 61.98 59.60 2kk4 s VAL 48 Cb -0.10 -4.38 -0.01 0.00 -1.53 0.00 0.00 36.38 30.35 2kk4 s VAL 48 CO -0.10 -0.79 0.32 -1.61 -3.33 0.00 0.00 175.10 169.59 2kk4 s GLU 49 N 3.52 2.35 -0.66 1.54 0.41 0.15 -5.02 118.70 120.99 2kk4 s GLU 49 Ca 0.33 -1.78 -0.26 0.00 -0.41 0.00 0.00 54.97 52.85 2kk4 s GLU 49 Cb -0.11 -2.16 -0.05 0.00 -1.78 0.00 0.00 34.13 30.02 2kk4 s GLU 49 CO 0.24 -0.29 2.06 0.34 -0.49 0.00 0.00 175.26 177.12 2kk4 s ASP 50 N -4.10 4.91 0.00 -0.19 2.15 -1.26 -2.36 116.67 115.82 2kk4 s ASP 50 Ca 0.41 0.29 0.00 0.00 0.43 0.00 0.00 52.55 53.69 2kk4 s ASP 50 Cb -0.01 -2.53 0.00 0.00 -0.30 0.00 0.00 42.92 40.08 2kk4 s ASP 50 CO 0.24 -2.72 0.00 0.61 -0.17 0.00 0.00 175.17 173.13 2kk4 n GLY 51 N 6.10 0.65 2.99 2.66 0.00 -1.26 -5.00 105.19 111.33 2kk4 n GLY 51 Ca 0.31 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 46.11 2kk4 n GLY 51 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2kk4 s ARG 52 N -0.22 1.15 -0.41 1.61 1.81 -0.99 -1.87 118.95 120.02 2kk4 s ARG 52 Ca 0.00 -0.30 -0.07 0.00 -1.72 0.00 0.00 55.73 53.64 2kk4 s ARG 52 Cb 0.00 -1.04 0.09 0.00 -0.45 0.00 0.00 34.95 33.55 2kk4 s ARG 52 CO 0.00 0.05 0.23 0.42 -0.68 0.00 0.00 175.30 175.33 2kk4 s ILE 53 N 0.46 3.84 -0.38 1.52 -1.09 -0.68 -0.68 121.20 124.19 2kk4 s ILE 53 Ca -0.08 -1.65 -0.27 0.00 -2.23 0.00 0.00 60.65 56.42 2kk4 s ILE 53 Cb -0.12 -3.44 0.02 0.00 -1.58 0.00 0.00 42.46 37.34 2kk4 s ILE 53 CO 0.01 -0.56 1.02 -0.69 -1.23 0.00 0.00 174.94 173.49 2kk4 s VAL 54 N 1.32 4.48 0.42 2.92 1.01 -0.16 -0.96 120.40 129.44 2kk4 s VAL 54 Ca 0.04 1.36 0.07 0.00 0.00 0.00 0.00 61.98 63.46 2kk4 s VAL 54 Cb -0.23 -4.42 -0.03 0.00 0.00 0.00 0.00 36.38 31.70 2kk4 s VAL 54 CO -0.00 -0.62 0.32 0.27 0.00 0.00 0.00 175.10 175.06 2kk4 s ILE 55 N 3.74 2.50 0.00 2.22 -4.36 -0.58 -0.36 121.20 124.35 2kk4 s ILE 55 Ca 0.42 -1.46 0.00 0.00 -0.26 0.00 0.00 60.65 59.35 2kk4 s ILE 55 Cb -0.11 -2.96 0.00 0.00 1.25 0.00 0.00 42.46 40.64 2kk4 s ILE 55 CO 0.20 0.00 0.00 0.61 0.24 0.00 0.00 174.94 175.99 2kk4 n GLY 56 N -1.46 5.35 3.64 6.27 0.00 0.91 -0.57 105.19 119.32 2kk4 n GLY 56 Ca 0.02 -2.02 -0.42 0.00 0.00 0.00 0.00 46.02 43.60 2kk4 n GLY 56 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 2kk4 s GLU 57 N 1.88 4.18 0.23 1.61 -1.05 -1.26 -4.79 118.70 119.48 2kk4 s GLU 57 Ca 0.00 0.88 -0.02 0.00 -0.15 0.00 0.00 54.97 55.68 2kk4 s GLU 57 Cb 0.00 -3.64 -0.03 0.00 -0.44 0.00 0.00 34.13 30.02 2kk4 s GLU 57 CO 0.00 -0.49 0.22 -0.59 0.95 0.00 0.00 175.26 175.34 2kk4 s PHE 58 N 2.76 1.09 -0.42 4.83 -0.71 -1.26 -5.01 117.98 119.25 2kk4 s PHE 58 Ca 0.34 -1.30 -0.24 0.00 -1.04 0.00 0.00 56.93 54.69 2kk4 s PHE 58 Cb -0.15 -0.43 0.02 0.00 -1.21 0.00 0.00 43.02 41.24 2kk4 s PHE 58 CO 0.08 -0.74 0.83 0.34 -1.34 0.00 0.00 175.22 174.38 2kk4 s ASP 59 N -3.16 6.50 0.48 1.98 2.15 -1.26 -4.93 116.67 118.43 2kk4 s ASP 59 Ca 0.36 0.16 0.26 0.00 0.43 0.00 0.00 52.55 53.76 2kk4 s ASP 59 Cb 0.05 -2.41 1.12 0.00 -0.30 0.00 0.00 42.92 41.38 2kk4 s ASP 59 CO 0.13 -0.88 1.91 1.05 -0.17 0.00 0.00 175.17 177.21 2kk4 h GLU 60 N 8.79 0.00 -0.28 4.34 4.11 -2.00 -2.84 114.58 126.71 2kk4 h GLU 60 Ca -0.24 0.00 -0.15 0.00 0.07 0.00 0.00 59.36 59.04 2kk4 h GLU 60 Cb 1.09 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.33 2kk4 h GLU 60 CO 0.96 0.17 -0.42 1.49 0.07 0.00 0.00 179.01 181.28 2kk4 h GLU 61 N 0.00 0.69 0.48 1.06 4.57 -1.99 -0.64 114.58 118.74 2kk4 h GLU 61 Ca -0.00 -0.37 -0.02 0.00 -1.18 0.00 0.00 59.36 57.79 2kk4 h GLU 61 Cb 0.62 0.02 0.00 0.00 -0.16 0.00 0.00 28.75 29.23 2kk4 h GLU 61 CO 0.02 0.98 -0.23 0.93 -1.18 0.00 0.00 179.01 179.53 2kk4 h GLU 62 N 0.56 -0.62 -0.93 1.92 4.39 -1.94 -2.82 114.58 115.14 2kk4 h GLU 62 Ca 0.04 0.04 0.05 0.00 0.34 0.00 0.00 59.36 59.84 2kk4 h GLU 62 Cb 0.96 0.14 -0.06 0.00 -0.10 0.00 0.00 28.75 29.69 2kk4 h GLU 62 CO 0.09 -0.39 0.61 0.00 -1.16 0.00 0.00 179.01 178.15 2kk4 h ALA 63 N -0.16 1.45 -0.07 3.43 0.00 -1.31 -2.40 119.26 120.21 2kk4 h ALA 63 Ca -0.07 -0.03 -0.13 0.00 0.00 0.00 0.00 54.91 54.68 2kk4 h ALA 63 Cb 0.51 -0.30 0.01 0.00 0.00 0.00 0.00 17.79 18.01 2kk4 h ALA 63 CO 0.11 0.43 -0.47 0.07 0.00 0.00 0.00 179.25 179.39 2kk4 h ARG 64 N 1.11 0.43 -0.54 0.00 -0.00 -1.18 -1.07 114.38 113.13 2kk4 h ARG 64 Ca 0.39 -0.38 -0.11 0.00 -0.00 0.00 0.00 59.98 59.88 2kk4 h ARG 64 Cb 0.12 0.09 -0.02 0.00 -0.00 0.00 0.00 29.97 30.16 2kk4 h ARG 64 CO -0.14 1.02 -0.10 1.05 -0.00 0.00 0.00 179.97 181.80 2kk4 h GLU 65 N -0.03 1.03 0.00 0.08 4.11 -1.22 0.69 114.58 119.25 2kk4 h GLU 65 Ca -0.04 -0.38 0.00 0.00 0.07 0.00 0.00 59.36 59.01 2kk4 h GLU 65 Cb 1.13 -0.07 0.00 0.00 0.50 0.00 0.00 28.75 30.32 2kk4 h GLU 65 CO 0.10 1.07 -0.19 1.37 0.07 0.00 0.00 179.01 181.42 2kk4 h LEU 66 N 0.91 0.00 -0.44 3.06 8.10 -1.55 -1.10 115.31 124.28 2kk4 h LEU 66 Ca 0.14 -0.04 -0.17 0.00 0.11 0.00 0.00 57.88 57.91 2kk4 h LEU 66 Cb 0.67 0.00 -0.01 0.00 -0.44 0.00 0.00 40.66 40.88 2kk4 h LEU 66 CO 0.05 0.02 -0.76 1.23 -4.11 0.00 0.00 178.44 174.87 2kk4 h GLY 67 N 4.37 0.24 2.00 0.17 0.00 -0.67 -2.02 103.07 107.16 2kk4 h GLY 67 Ca 0.00 -0.36 -0.15 0.00 0.00 0.00 0.00 47.33 46.82 2kk4 h GLY 67 CO 0.00 0.32 -0.71 3.21 0.00 0.00 0.00 176.54 179.36 2kk4 h ARG 68 N 0.14 0.00 -0.34 4.80 3.08 -0.67 -2.50 114.38 118.89 2kk4 h ARG 68 Ca -0.03 0.00 -0.07 0.00 0.07 0.00 0.00 59.98 59.96 2kk4 h ARG 68 Cb 1.33 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 31.37 2kk4 h ARG 68 CO 0.12 0.71 -0.07 -0.22 -1.07 0.00 0.00 179.97 179.43 2kk4 h LYS 69 N 0.00 0.56 -0.55 0.04 3.64 -1.18 -1.33 116.57 117.74 2kk4 h LYS 69 Ca -0.01 -0.15 -0.08 0.00 -1.27 0.00 0.00 60.65 59.14 2kk4 h LYS 69 Cb 1.38 -0.07 -0.02 0.00 -0.41 0.00 0.00 32.23 33.11 2kk4 h LYS 69 CO 0.09 0.64 0.04 2.35 -2.27 0.00 0.00 179.45 180.30 2kk4 h TRP 70 N 0.53 0.98 0.00 1.91 7.01 -1.13 0.55 115.95 125.80 2kk4 h TRP 70 Ca 0.10 -0.14 -0.06 0.00 2.11 0.00 0.00 58.89 60.90 2kk4 h TRP 70 Cb 0.45 -0.27 -0.01 0.00 -2.10 0.00 0.00 29.16 27.24 2kk4 h TRP 70 CO 0.02 0.87 -0.28 -0.07 -2.79 0.00 0.00 178.44 176.18 2kk4 h LEU 71 N 0.86 0.00 0.14 0.65 3.38 -1.15 -2.61 115.31 116.57 2kk4 h LEU 71 Ca 0.17 0.00 -0.25 0.00 0.09 0.00 0.00 57.88 57.88 2kk4 h LEU 71 Cb 0.46 0.00 0.03 0.00 0.09 0.00 0.00 40.66 41.24 2kk4 h LEU 71 CO 0.02 0.28 -1.07 -0.08 0.09 0.00 0.00 178.44 177.68 2kk4 h GLU 72 N 0.00 0.48 0.01 1.13 4.81 -0.63 -3.30 114.58 117.07 2kk4 h GLU 72 Ca -0.00 -0.70 -0.20 0.00 -0.13 0.00 0.00 59.36 58.33 2kk4 h GLU 72 Cb 0.58 0.24 -0.01 0.00 0.63 0.00 0.00 28.75 30.19 2kk4 h GLU 72 CO 0.04 1.31 -0.89 1.05 -0.73 0.00 0.00 179.01 179.79 2kk4 h GLU 73 N -0.01 0.18 0.00 1.92 4.11 -0.87 -3.01 114.58 116.89 2kk4 h GLU 73 Ca -0.17 -0.20 -0.05 0.00 0.07 0.00 0.00 59.36 59.00 2kk4 h GLU 73 Cb 1.80 0.06 -0.01 0.00 0.50 0.00 0.00 28.75 31.10 2kk4 h GLU 73 CO 0.20 0.96 -0.24 1.57 0.07 0.00 0.00 179.01 181.57 2kk4 h LYS 74 N 0.10 0.00 -0.13 1.06 5.09 -1.63 -2.77 116.57 118.28 2kk4 h LYS 74 Ca -0.04 0.00 -0.03 0.00 0.09 0.00 0.00 60.65 60.67 2kk4 h LYS 74 Cb 1.53 0.00 -0.01 0.00 0.10 0.00 0.00 32.23 33.85 2kk4 h LYS 74 CO 0.13 0.24 -0.04 1.03 -2.09 0.00 0.00 179.45 178.73 2kk4 h SER 75 N 0.00 0.17 -3.64 7.07 0.87 -1.60 -3.41 113.55 113.01 2kk4 h SER 75 Ca -0.00 -0.02 -0.51 0.00 -1.23 0.00 0.00 61.79 60.03 2kk4 h SER 75 Cb 0.68 -0.04 -0.03 0.00 -0.44 0.00 0.00 62.40 62.57 2kk4 h SER 75 CO 0.03 0.24 0.12 -0.54 -0.53 0.00 0.00 176.83 176.15 2kk4 s LYS 76 N -4.93 4.20 0.82 2.24 3.01 -1.05 -5.09 119.74 118.94 2kk4 s LYS 76 Ca -0.06 0.84 -0.12 0.00 -1.01 0.00 0.00 55.97 55.62 2kk4 s LYS 76 Cb 0.16 -2.74 0.09 0.00 -1.01 0.00 0.00 37.83 34.34 2kk4 s LYS 76 CO 0.71 0.31 1.18 -1.25 0.51 0.00 0.00 175.35 176.81 2kk4 s PRO 77 N -2.28 1.61 -0.90 -1.68 0.04 -1.26 -4.87 135.00 125.65 2kk4 s PRO 77 Ca 0.47 1.65 -0.25 0.00 0.04 0.00 0.00 61.00 62.91 2kk4 s PRO 77 Cb -0.15 -1.78 -0.10 0.00 0.04 0.00 0.00 34.50 32.51 2kk4 s PRO 77 CO 0.20 -2.21 2.12 0.54 0.04 0.00 0.00 177.00 177.68 2kk4 s VAL 78 N -2.32 3.28 0.10 -0.36 0.11 -1.26 -4.74 120.40 115.21 2kk4 s VAL 78 Ca 0.71 -0.27 0.02 0.00 -2.93 0.00 0.00 61.98 59.50 2kk4 s VAL 78 Cb -0.26 -3.72 -0.24 0.00 -1.53 0.00 0.00 36.38 30.63 2kk4 s VAL 78 CO 0.52 -0.57 1.21 0.00 -3.33 0.00 0.00 175.10 172.94 2kk4 h THR 79 N 7.27 1.62 -0.39 5.04 1.03 -1.97 -3.45 112.91 122.06 2kk4 h THR 79 Ca 0.07 -3.27 0.16 0.00 -0.01 0.00 0.00 66.41 63.36 2kk4 h THR 79 Cb 1.00 2.89 -0.19 0.00 -1.07 0.00 0.00 68.15 70.78 2kk4 h THR 79 CO 1.13 0.94 -0.11 -0.22 -0.01 0.00 0.00 175.52 177.25 2kk4 s LEU 80 N -6.90 -0.62 0.01 0.00 0.20 -1.26 -5.04 118.68 105.07 2kk4 s LEU 80 Ca -0.01 -0.03 0.23 0.00 0.69 0.00 0.00 54.13 55.01 2kk4 s LEU 80 Cb 0.09 1.23 0.05 0.00 -0.43 0.00 0.00 46.19 47.13 2kk4 s LEU 80 CO 0.85 -0.10 1.06 -1.84 -0.29 0.00 0.00 176.35 176.03 2kk4 n GLU 81 N 4.81 0.10 0.21 1.98 0.28 -1.26 -4.31 120.64 122.46 2kk4 n GLU 81 Ca 0.08 -0.01 0.07 0.00 -0.16 0.00 0.00 57.16 57.14 2kk4 n GLU 81 Cb 0.58 -1.53 0.46 0.00 1.43 0.00 0.00 31.44 32.38 2kk4 n GLU 81 CO 0.00 0.00 0.00 1.49 -0.16 0.00 0.00 177.13 178.46 2kk4 h GLU 82 N 0.00 0.00 0.00 3.44 4.57 -1.96 -1.58 114.58 119.05 2kk4 h GLU 82 Ca 0.00 0.00 -0.04 0.00 -1.18 0.00 0.00 59.36 58.14 2kk4 h GLU 82 Cb 0.58 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 29.17 2kk4 h GLU 82 CO 0.00 0.30 -0.18 1.25 -1.18 0.00 0.00 179.01 179.20 2kk4 h LEU 83 N 0.00 0.00 -0.26 1.64 5.85 -2.02 -2.87 115.31 117.65 2kk4 h LEU 83 Ca -0.00 0.00 -0.15 0.00 0.84 0.00 0.00 57.88 58.57 2kk4 h LEU 83 Cb 0.67 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 41.68 2kk4 h LEU 83 CO 0.04 0.18 -0.72 0.11 -0.34 0.00 0.00 178.44 177.71 2kk4 h LYS 84 N 0.00 0.00 -6.28 1.25 1.57 -1.54 -3.44 116.57 108.14 2kk4 h LYS 84 Ca -0.00 0.00 -0.56 0.00 -1.87 0.00 0.00 60.65 58.21 2kk4 h LYS 84 Cb 0.86 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 33.14 2kk4 h LYS 84 CO 0.02 0.72 1.08 -1.12 -0.57 0.00 0.00 179.45 179.58 2kk4 s SER 85 N -6.63 6.51 0.34 0.86 0.01 -1.00 -4.05 113.70 109.73 2kk4 s SER 85 Ca 0.01 1.65 -0.26 0.00 1.31 0.00 0.00 55.95 58.66 2kk4 s SER 85 Cb 0.10 -2.53 -0.09 0.00 0.21 0.00 0.00 66.02 63.70 2kk4 s SER 85 CO 0.77 -1.15 1.00 -0.72 0.41 0.00 0.00 173.24 173.56 2kk4 s TYR 86 N 4.79 3.55 0.07 2.43 1.13 -1.26 -4.93 117.35 123.13 2kk4 s TYR 86 Ca 0.68 1.73 0.00 0.00 -1.41 0.00 0.00 57.07 58.07 2kk4 s TYR 86 Cb -0.24 -3.05 0.00 0.00 -1.10 0.00 0.00 41.96 37.56 2kk4 s TYR 86 CO 0.27 -0.17 0.00 0.41 -2.51 0.00 0.00 175.55 173.55 2kk4 n GLY 87 N 0.66 -0.07 2.57 5.49 0.00 -1.26 -5.06 105.19 107.52 2kk4 n GLY 87 Ca 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 46.02 46.01 2kk4 n GLY 87 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65 2kk4 n PHE 88 N -2.79 0.00 0.00 1.61 7.35 -1.26 -4.67 117.46 117.70 2kk4 n PHE 88 Ca 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.69 2kk4 n PHE 88 Cb 0.05 -1.51 0.00 0.00 0.35 0.00 0.00 39.48 38.37 2kk4 n PHE 88 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 2kk4 n GLY 89 N -0.71 -1.92 2.72 7.13 0.00 -1.26 -5.07 105.19 106.07 2kk4 n GLY 89 Ca -0.03 0.89 -0.42 0.00 0.00 0.00 0.00 46.02 46.46 2kk4 n GLY 89 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2kk4 n GLU 90 N 0.00 2.92 -3.61 1.61 4.71 -1.26 -4.78 120.64 120.23 2kk4 n GLU 90 Ca 0.00 -2.62 -0.08 0.00 -0.01 0.00 0.00 57.16 54.45 2kk4 n GLU 90 Cb 0.00 -3.25 -0.06 0.00 -1.01 0.00 0.00 31.44 27.12 2kk4 n GLU 90 CO 0.00 0.00 0.00 -2.00 0.09 0.00 0.00 177.13 175.22 2kk4 s GLU 91 N 3.03 0.43 -0.17 3.49 2.56 -1.26 -5.19 118.70 121.59 2kk4 s GLU 91 Ca 0.48 0.22 -0.20 0.00 0.00 0.00 0.00 54.97 55.47 2kk4 s GLU 91 Cb 0.14 0.21 0.05 0.00 2.00 0.00 0.00 34.13 36.53 2kk4 s GLU 91 CO -0.08 -0.11 0.55 0.20 -0.56 0.00 0.00 175.26 175.25 2kk4 s GLY 92 N -0.67 -0.41 0.27 -1.50 0.00 -1.26 -5.04 107.32 98.71 2kk4 s GLY 92 Ca 0.02 1.41 0.13 0.00 0.00 0.00 0.00 44.72 46.28 2kk4 s GLY 92 CO -0.03 1.18 1.56 1.05 0.00 0.00 0.00 173.10 176.86 2kk4 h GLU 93 N 4.84 0.00 0.00 2.90 4.11 -2.03 -3.47 114.58 120.94 2kk4 h GLU 93 Ca -0.28 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.15 2kk4 h GLU 93 Cb 1.17 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.42 2kk4 h GLU 93 CO 0.21 0.61 0.00 0.41 0.07 0.00 0.00 179.01 180.31 2kk4 n GLY 94 N 0.56 2.35 0.63 1.06 0.00 -1.26 -5.39 105.19 103.14 2kk4 n GLY 94 Ca -0.00 0.15 0.13 0.00 0.00 0.00 0.00 46.02 46.30 2kk4 n GLY 94 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76