#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2pk5 s GLN 2 N 0.00 3.55 -0.23 0.54 0.74 -1.26 -5.10 119.66 117.90 2pk5 s GLN 2 Ca 0.00 -0.57 -0.01 0.00 0.05 0.00 0.00 55.36 54.83 2pk5 s GLN 2 Cb 0.00 -2.92 0.02 0.00 1.10 0.00 0.00 33.01 31.21 2pk5 s GLN 2 CO 0.00 0.09 -0.10 0.42 -0.55 0.00 0.00 175.29 175.15 2pk5 s ILE 3 N 0.74 2.68 0.85 -2.34 1.01 -1.26 -5.11 121.20 117.77 2pk5 s ILE 3 Ca -0.02 -0.95 -0.12 0.00 0.00 0.00 0.00 60.65 59.56 2pk5 s ILE 3 Cb -0.15 -2.29 0.13 0.00 0.01 0.00 0.00 42.46 40.16 2pk5 s ILE 3 CO 0.02 0.31 1.20 0.42 0.00 0.00 0.00 174.94 176.89 2pk5 s THR 4 N 1.33 2.05 -0.12 2.92 -4.23 -1.26 -5.03 115.64 111.30 2pk5 s THR 4 Ca 0.02 -0.08 0.18 0.00 -1.18 0.00 0.00 61.69 60.62 2pk5 s THR 4 Cb -0.15 -2.97 0.27 0.00 1.34 0.00 0.00 72.50 70.98 2pk5 s THR 4 CO -0.07 0.00 1.14 0.18 -0.54 0.00 0.00 174.62 175.33 2pk5 n LEU 5 N -3.40 2.22 0.21 4.79 4.77 -1.26 -4.58 117.00 119.75 2pk5 n LEU 5 Ca 0.11 -2.95 0.05 0.00 -0.03 0.00 0.00 56.01 53.18 2pk5 n LEU 5 Cb 0.60 -0.40 0.45 0.00 -2.33 0.00 0.00 43.42 41.74 2pk5 n LEU 5 CO 0.51 0.68 0.82 -0.50 -1.33 0.00 0.00 177.39 177.57 2pk5 h TRP 6 N 0.00 0.00 -1.95 -1.77 4.06 -2.06 -3.43 115.95 110.81 2pk5 h TRP 6 Ca 0.00 0.00 -0.61 0.00 2.06 0.00 0.00 58.89 60.34 2pk5 h TRP 6 Cb 1.01 0.00 -0.13 0.00 -1.00 0.00 0.00 29.16 29.03 2pk5 h TRP 6 CO 0.00 0.27 -0.68 0.15 -3.56 0.00 0.00 178.44 174.63 2pk5 s LYS 7 N -4.37 1.85 0.16 0.49 1.02 -1.26 -5.11 119.74 112.52 2pk5 s LYS 7 Ca -0.03 -1.90 -0.34 0.00 0.02 0.00 0.00 55.97 53.72 2pk5 s LYS 7 Cb 0.15 -1.74 -0.14 0.00 -0.52 0.00 0.00 37.83 35.58 2pk5 s LYS 7 CO 0.70 0.15 1.51 0.54 -0.92 0.00 0.00 175.35 177.34 2pk5 n ARG 8 N -0.81 1.99 -1.82 1.68 1.74 -1.26 -4.86 116.66 113.32 2pk5 n ARG 8 Ca -0.05 0.72 -0.41 0.00 -0.77 0.00 0.00 57.85 57.34 2pk5 n ARG 8 Cb 0.63 -2.45 -0.02 0.00 -1.02 0.00 0.00 32.46 29.60 2pk5 n ARG 8 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 2pk5 n PRO 9 N 3.05 2.44 -3.37 5.56 -0.04 -1.26 -4.93 135.00 136.45 2pk5 n PRO 9 Ca 0.16 -2.55 -0.38 0.00 -0.04 0.00 0.00 63.50 60.69 2pk5 n PRO 9 Cb 0.28 -3.30 -0.06 0.00 -0.04 0.00 0.00 33.50 30.38 2pk5 n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 2pk5 s LEU 10 N 3.52 4.41 0.21 1.53 1.43 -1.26 -1.30 118.68 127.22 2pk5 s LEU 10 Ca 0.54 0.98 0.04 0.00 -1.03 0.00 0.00 54.13 54.66 2pk5 s LEU 10 Cb 0.10 -2.70 -0.05 0.00 0.03 0.00 0.00 46.19 43.57 2pk5 s LEU 10 CO 0.03 0.19 -0.03 0.68 0.23 0.00 0.00 176.35 177.45 2pk5 s VAL 11 N -0.44 1.06 0.07 -1.59 -7.23 0.28 -4.95 120.40 107.60 2pk5 s VAL 11 Ca 0.26 -2.04 -0.21 0.00 -1.81 0.00 0.00 61.98 58.18 2pk5 s VAL 11 Cb -0.17 -2.22 -0.06 0.00 0.56 0.00 0.00 36.38 34.49 2pk5 s VAL 11 CO 0.14 -0.43 0.63 -0.89 -0.31 0.00 0.00 175.10 174.24 2pk5 s THR 12 N -3.40 4.71 0.27 5.32 2.01 -1.26 -1.01 115.64 122.28 2pk5 s THR 12 Ca 0.26 1.35 0.11 0.00 0.31 0.00 0.00 61.69 63.72 2pk5 s THR 12 Cb 0.05 -3.97 -0.05 0.00 0.01 0.00 0.00 72.50 68.54 2pk5 s THR 12 CO 0.07 0.50 -0.18 0.27 -0.69 0.00 0.00 174.62 174.58 2pk5 s ILE 13 N -0.79 2.34 -0.10 1.82 -4.36 0.98 -1.50 121.20 119.58 2pk5 s ILE 13 Ca 0.32 -2.36 0.02 0.00 -0.26 0.00 0.00 60.65 58.36 2pk5 s ILE 13 Cb -0.20 -2.29 0.02 0.00 1.25 0.00 0.00 42.46 41.24 2pk5 s ILE 13 CO 0.20 -0.41 -0.13 -0.75 0.24 0.00 0.00 174.94 174.09 2pk5 s LYS 14 N -3.54 1.97 -0.10 0.37 2.20 0.17 -1.70 119.74 119.11 2pk5 s LYS 14 Ca 0.29 -0.48 -0.06 0.00 -0.36 0.00 0.00 55.97 55.36 2pk5 s LYS 14 Cb -0.04 -1.71 0.04 0.00 -1.51 0.00 0.00 37.83 34.62 2pk5 s LYS 14 CO 0.14 -0.06 0.25 -1.50 -0.36 0.00 0.00 175.35 173.81 2pk5 s ILE 15 N 0.99 -0.03 -1.70 5.43 2.07 -0.60 -0.98 121.20 126.39 2pk5 s ILE 15 Ca -0.07 0.10 -0.01 0.00 -1.41 0.00 0.00 60.65 59.26 2pk5 s ILE 15 Cb -0.15 -0.38 0.00 0.00 0.13 0.00 0.00 42.46 42.07 2pk5 s ILE 15 CO -0.01 0.04 0.15 0.61 -1.91 0.00 0.00 174.94 173.82 2pk5 n GLY 16 N 3.86 -0.51 2.81 1.50 0.00 -1.26 -1.32 105.19 110.27 2pk5 n GLY 16 Ca -0.22 0.03 0.00 0.00 0.00 0.00 0.00 46.02 45.84 2pk5 n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2pk5 n GLY 17 N -1.13 0.50 3.51 -0.02 0.00 -1.26 -5.02 105.19 101.77 2pk5 n GLY 17 Ca -0.21 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.51 2pk5 n GLY 17 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 2pk5 s GLN 18 N -0.50 1.96 -0.01 1.61 -2.07 -0.43 -5.11 119.66 115.11 2pk5 s GLN 18 Ca 0.00 -1.08 -0.19 0.00 -1.82 0.00 0.00 55.36 52.27 2pk5 s GLN 18 Cb 0.00 -2.20 -0.05 0.00 -1.09 0.00 0.00 33.01 29.67 2pk5 s GLN 18 CO 0.00 0.50 0.55 -0.51 -1.32 0.00 0.00 175.29 174.52 2pk5 s LEU 19 N -1.99 4.41 0.08 2.60 1.43 -1.26 -1.56 118.68 122.39 2pk5 s LEU 19 Ca 0.18 1.09 0.01 0.00 -1.03 0.00 0.00 54.13 54.38 2pk5 s LEU 19 Cb -0.11 -2.85 -0.04 0.00 0.03 0.00 0.00 46.19 43.23 2pk5 s LEU 19 CO 0.10 0.13 -0.05 -0.54 0.23 0.00 0.00 176.35 176.22 2pk5 s LYS 20 N -0.26 0.72 0.03 1.70 1.02 -0.69 -4.98 119.74 117.28 2pk5 s LYS 20 Ca 0.29 -1.24 -0.16 0.00 0.02 0.00 0.00 55.97 54.88 2pk5 s LYS 20 Cb -0.18 -0.05 -0.06 0.00 -0.52 0.00 0.00 37.83 37.02 2pk5 s LYS 20 CO 0.16 -0.05 0.46 -2.00 -0.92 0.00 0.00 175.35 173.00 2pk5 s GLU 21 N -3.66 4.00 0.10 1.68 2.12 -1.26 -0.01 118.70 121.66 2pk5 s GLU 21 Ca 0.08 0.51 -0.06 0.00 0.36 0.00 0.00 54.97 55.85 2pk5 s GLU 21 Cb 0.05 -3.21 -0.02 0.00 0.26 0.00 0.00 34.13 31.21 2pk5 s GLU 21 CO -0.06 0.67 0.15 0.00 -0.54 0.00 0.00 175.26 175.48 2pk5 s ALA 22 N -1.11 0.10 -0.20 6.30 0.00 -0.18 -4.45 121.76 122.22 2pk5 s ALA 22 Ca 0.26 -0.89 -0.05 0.00 0.00 0.00 0.00 51.96 51.28 2pk5 s ALA 22 Cb -0.17 0.57 -0.03 0.00 0.00 0.00 0.00 23.12 23.49 2pk5 s ALA 22 CO 0.15 -0.51 -0.00 -1.17 0.00 0.00 0.00 175.76 174.24 2pk5 s LEU 23 N -2.92 3.28 -0.26 0.00 2.96 0.02 -0.55 118.68 121.20 2pk5 s LEU 23 Ca 0.10 -0.19 -0.29 0.00 -0.22 0.00 0.00 54.13 53.54 2pk5 s LEU 23 Cb 0.05 -1.83 -0.01 0.00 0.50 0.00 0.00 46.19 44.90 2pk5 s LEU 23 CO -0.07 0.08 1.47 -0.76 -1.32 0.00 0.00 176.35 175.75 2pk5 s LEU 24 N 0.93 3.87 -0.40 -0.68 1.43 -0.42 -0.39 118.68 123.03 2pk5 s LEU 24 Ca 0.01 1.41 0.02 0.00 -1.03 0.00 0.00 54.13 54.53 2pk5 s LEU 24 Cb -0.14 -3.54 0.12 0.00 0.03 0.00 0.00 46.19 42.66 2pk5 s LEU 24 CO 0.02 -1.19 0.18 -0.62 0.23 0.00 0.00 176.35 174.97 2pk5 s ASP 25 N 3.62 3.93 0.34 2.29 -1.08 -0.23 -4.79 116.67 120.74 2pk5 s ASP 25 Ca 0.64 -2.33 0.26 0.00 -0.52 0.00 0.00 52.55 50.60 2pk5 s ASP 25 Cb -0.21 -1.10 1.13 0.00 -1.46 0.00 0.00 42.92 41.28 2pk5 s ASP 25 CO 0.27 -0.32 1.78 0.71 0.52 0.00 0.00 175.17 178.13 2pk5 h THR 26 N 5.76 0.00 -0.00 1.71 1.35 -1.93 -2.39 112.91 117.40 2pk5 h THR 26 Ca -0.05 -0.25 0.00 0.00 -0.55 0.00 0.00 66.41 65.55 2pk5 h THR 26 Cb 0.96 1.02 0.00 0.00 -1.73 0.00 0.00 68.15 68.40 2pk5 h THR 26 CO 0.50 0.00 -0.10 0.61 -0.25 0.00 0.00 175.52 176.28 2pk5 n GLY 27 N -0.17 -0.94 3.57 5.82 0.00 -1.26 -4.80 105.19 107.40 2pk5 n GLY 27 Ca 0.01 -0.26 -0.36 0.00 0.00 0.00 0.00 46.02 45.41 2pk5 n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2pk5 s ALA 28 N -2.45 3.39 0.30 4.61 0.00 -0.90 -4.98 121.76 121.74 2pk5 s ALA 28 Ca 0.30 -0.97 0.00 0.00 0.00 0.00 0.00 51.96 51.29 2pk5 s ALA 28 Cb 0.20 -2.17 0.48 0.00 0.00 0.00 0.00 23.12 21.63 2pk5 s ALA 28 CO 0.47 -0.27 1.89 -0.44 0.00 0.00 0.00 175.76 177.40 2pk5 h ASP 29 N 7.72 0.75 -1.68 0.00 3.32 -1.87 0.16 116.42 124.81 2pk5 h ASP 29 Ca -0.37 -0.10 -0.61 0.00 0.02 0.00 0.00 57.03 55.97 2pk5 h ASP 29 Cb 1.18 -0.19 -0.13 0.00 0.22 0.00 0.00 39.33 40.40 2pk5 h ASP 29 CO 0.62 0.68 -0.57 -1.81 -1.72 0.00 0.00 179.24 176.44 2pk5 s ASP 30 N -6.55 3.60 -0.19 6.45 1.01 -1.26 -2.25 116.67 117.48 2pk5 s ASP 30 Ca -0.10 -1.48 -0.06 0.00 0.71 0.00 0.00 52.55 51.62 2pk5 s ASP 30 Cb 0.16 0.01 -0.03 0.00 1.01 0.00 0.00 42.92 44.07 2pk5 s ASP 30 CO 0.79 -0.64 0.04 -0.89 0.21 0.00 0.00 175.17 174.67 2pk5 s THR 31 N -2.90 4.40 -0.06 -1.27 2.01 -1.26 -2.99 115.64 113.57 2pk5 s THR 31 Ca 0.26 -0.16 0.02 0.00 0.31 0.00 0.00 61.69 62.11 2pk5 s THR 31 Cb 0.07 -2.99 0.02 0.00 0.01 0.00 0.00 72.50 69.60 2pk5 s THR 31 CO 0.13 0.43 -0.08 0.54 -0.69 0.00 0.00 174.62 174.95 2pk5 s VAL 32 N 0.73 0.85 0.10 3.82 0.11 -0.56 -0.79 120.40 124.66 2pk5 s VAL 32 Ca 0.02 -0.30 0.09 0.00 -2.93 0.00 0.00 61.98 58.85 2pk5 s VAL 32 Cb -0.14 -0.81 -0.04 0.00 -1.53 0.00 0.00 36.38 33.86 2pk5 s VAL 32 CO 0.02 0.29 -0.22 -0.63 -3.33 0.00 0.00 175.10 171.24 2pk5 s ILE 33 N 0.83 1.80 0.77 7.04 -1.09 0.47 -0.64 121.20 130.38 2pk5 s ILE 33 Ca -0.12 -1.56 -0.14 0.00 -2.23 0.00 0.00 60.65 56.60 2pk5 s ILE 33 Cb -0.15 -1.62 0.06 0.00 -1.58 0.00 0.00 42.46 39.17 2pk5 s ILE 33 CO 0.02 -0.02 1.19 -1.61 -1.23 0.00 0.00 174.94 173.29 2pk5 s GLU 34 N -1.89 1.94 -0.35 2.79 2.02 -1.26 -1.66 118.70 120.30 2pk5 s GLU 34 Ca 0.08 1.69 -0.40 0.00 0.02 0.00 0.00 54.97 56.36 2pk5 s GLU 34 Cb -0.10 -1.82 -0.17 0.00 0.10 0.00 0.00 34.13 32.14 2pk5 s GLU 34 CO 0.04 -1.97 1.30 -1.91 0.02 0.00 0.00 175.26 172.74 2pk5 n GLU 35 N -3.03 0.00 -3.86 1.61 4.07 -1.25 -4.64 120.64 113.53 2pk5 n GLU 35 Ca 0.13 0.00 -0.07 0.00 -0.06 0.00 0.00 57.16 57.16 2pk5 n GLU 35 Cb 0.51 -1.30 -0.02 0.00 -0.06 0.00 0.00 31.44 30.56 2pk5 n GLU 35 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 2pk5 s MET 36 N 2.09 1.80 -0.20 5.31 0.23 -1.26 -5.06 119.30 122.22 2pk5 s MET 36 Ca 0.89 -1.01 -0.19 0.00 -1.03 0.00 0.00 55.69 54.35 2pk5 s MET 36 Cb -1.26 0.61 -0.03 0.00 -1.53 0.00 0.00 34.83 32.61 2pk5 s MET 36 CO 0.67 -0.83 0.54 0.45 -2.03 0.00 0.00 175.02 173.83 2pk5 s SER 37 N -2.93 6.59 0.14 -1.18 0.15 -1.26 -5.06 113.70 110.15 2pk5 s SER 37 Ca 0.11 0.71 0.09 0.00 0.70 0.00 0.00 55.95 57.56 2pk5 s SER 37 Cb -0.06 -2.30 -0.04 0.00 -1.71 0.00 0.00 66.02 61.91 2pk5 s SER 37 CO 0.07 -0.20 -0.20 -0.76 1.20 0.00 0.00 173.24 173.35 2pk5 s LEU 38 N 1.68 2.37 0.58 3.45 1.43 -1.26 -4.95 118.68 121.99 2pk5 s LEU 38 Ca 0.25 -0.78 -0.15 0.00 -1.03 0.00 0.00 54.13 52.43 2pk5 s LEU 38 Cb -0.16 -0.89 -0.05 0.00 0.03 0.00 0.00 46.19 45.13 2pk5 s LEU 38 CO 0.10 0.03 1.02 -2.16 0.23 0.00 0.00 176.35 175.57 2pk5 s PRO 39 N -2.34 3.56 0.14 1.29 0.04 -1.26 -4.95 135.00 131.48 2pk5 s PRO 39 Ca 0.12 0.99 0.00 0.00 0.04 0.00 0.00 61.00 62.15 2pk5 s PRO 39 Cb -0.08 -2.08 0.00 0.00 0.04 0.00 0.00 34.50 32.38 2pk5 s PRO 39 CO 0.06 -0.59 0.00 0.41 0.04 0.00 0.00 177.00 176.91 2pk5 n GLY 40 N -1.66 -2.95 3.89 0.56 0.00 -1.26 -4.95 105.19 98.81 2pk5 n GLY 40 Ca 0.07 -1.83 -0.29 0.00 0.00 0.00 0.00 46.02 43.97 2pk5 n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2pk5 s ARG 41 N -0.69 3.67 0.24 1.61 0.52 -1.26 -5.10 118.95 117.95 2pk5 s ARG 41 Ca 0.00 0.39 0.07 0.00 -0.52 0.00 0.00 55.73 55.66 2pk5 s ARG 41 Cb 0.00 -2.36 -0.05 0.00 0.52 0.00 0.00 34.95 33.06 2pk5 s ARG 41 CO 0.00 -0.14 -0.09 1.67 0.02 0.00 0.00 175.30 176.76 2pk5 s TRP 42 N -2.57 1.82 0.19 -0.53 1.48 -1.26 -4.63 118.94 113.43 2pk5 s TRP 42 Ca 0.50 -0.67 0.06 0.00 -1.06 0.00 0.00 56.10 54.93 2pk5 s TRP 42 Cb -0.10 -0.97 -0.05 0.00 -1.16 0.00 0.00 33.47 31.19 2pk5 s TRP 42 CO 0.38 0.28 -0.10 -1.59 -4.06 0.00 0.00 176.95 171.86 2pk5 s LYS 43 N -3.71 1.23 0.40 3.25 -2.85 -0.72 -4.91 119.74 112.43 2pk5 s LYS 43 Ca 0.27 -1.56 -0.20 0.00 -1.00 0.00 0.00 55.97 53.48 2pk5 s LYS 43 Cb 0.02 -0.85 -0.11 0.00 -2.06 0.00 0.00 37.83 34.84 2pk5 s LYS 43 CO 0.10 0.09 0.91 -1.25 0.10 0.00 0.00 175.35 175.30 2pk5 s PRO 44 N -3.72 4.23 -0.15 1.78 0.04 -1.26 -0.76 135.00 135.16 2pk5 s PRO 44 Ca 0.21 1.06 -0.13 0.00 0.04 0.00 0.00 61.00 62.19 2pk5 s PRO 44 Cb 0.02 -2.29 0.04 0.00 0.04 0.00 0.00 34.50 32.31 2pk5 s PRO 44 CO 0.05 0.03 0.38 0.21 0.04 0.00 0.00 177.00 177.72 2pk5 s LYS 45 N -3.03 0.44 -0.15 4.56 2.47 -1.07 -4.83 119.74 118.13 2pk5 s LYS 45 Ca 0.59 0.55 -0.03 0.00 -1.56 0.00 0.00 55.97 55.52 2pk5 s LYS 45 Cb -0.10 0.20 -0.03 0.00 -1.46 0.00 0.00 37.83 36.45 2pk5 s LYS 45 CO 0.15 -0.06 -0.05 -1.64 0.16 0.00 0.00 175.35 173.91 2pk5 s MET 46 N 0.27 3.60 0.01 4.03 -1.94 -1.26 -1.07 119.30 122.95 2pk5 s MET 46 Ca -0.01 -0.54 0.06 0.00 -1.71 0.00 0.00 55.69 53.50 2pk5 s MET 46 Cb -0.03 -2.87 -0.02 0.00 2.01 0.00 0.00 34.83 33.92 2pk5 s MET 46 CO -0.00 0.26 -0.19 0.96 -0.01 0.00 0.00 175.02 176.04 2pk5 s ILE 47 N 0.30 1.52 0.19 2.53 -4.36 -0.74 -4.98 121.20 115.67 2pk5 s ILE 47 Ca -0.04 -0.98 0.11 0.00 -0.26 0.00 0.00 60.65 59.48 2pk5 s ILE 47 Cb -0.14 -1.30 -0.04 0.00 1.25 0.00 0.00 42.46 42.23 2pk5 s ILE 47 CO 0.03 0.30 -0.21 -0.83 0.24 0.00 0.00 174.94 174.47 2pk5 s GLY 48 N -0.80 1.72 0.00 6.27 0.00 -1.26 -1.11 107.32 112.14 2pk5 s GLY 48 Ca 0.07 -1.61 0.00 0.00 0.00 0.00 0.00 44.72 43.18 2pk5 s GLY 48 CO 0.00 -1.64 0.00 0.61 0.00 0.00 0.00 173.10 172.07 2pk5 n GLY 49 N 0.20 3.00 3.70 0.20 0.00 0.19 -4.98 105.19 107.49 2pk5 n GLY 49 Ca -0.12 -0.72 -0.44 0.00 0.00 0.00 0.00 46.02 44.75 2pk5 n GLY 49 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 2pk5 n ILE 50 N 0.00 0.82 0.00 -0.61 5.41 -1.26 -1.19 119.36 122.53 2pk5 n ILE 50 Ca 0.00 -0.21 0.00 0.00 1.00 0.00 0.00 62.75 63.54 2pk5 n ILE 50 Cb 0.00 -1.66 0.00 0.00 -0.71 0.00 0.00 39.64 37.27 2pk5 n ILE 50 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 2pk5 n GLY 51 N 2.39 3.18 0.00 7.39 0.00 -1.26 -4.95 105.19 111.94 2pk5 n GLY 51 Ca 0.11 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.13 2pk5 n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2pk5 n GLY 52 N -1.32 0.33 3.44 -0.02 0.00 -0.33 -5.07 105.19 102.21 2pk5 n GLY 52 Ca 0.00 -1.90 -0.30 0.00 0.00 0.00 0.00 46.02 43.82 2pk5 n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 2pk5 s PHE 53 N -1.00 2.48 0.13 1.61 0.40 -1.26 -0.64 117.98 119.71 2pk5 s PHE 53 Ca 0.00 -0.30 0.06 0.00 -0.60 0.00 0.00 56.93 56.09 2pk5 s PHE 53 Cb 0.00 -1.40 -0.04 0.00 0.51 0.00 0.00 43.02 42.09 2pk5 s PHE 53 CO 0.00 0.27 -0.13 0.96 0.70 0.00 0.00 175.22 177.02 2pk5 s ILE 54 N -0.97 1.33 0.07 0.64 -4.36 -0.27 -4.97 121.20 112.66 2pk5 s ILE 54 Ca 0.15 -1.82 -0.19 0.00 -0.26 0.00 0.00 60.65 58.52 2pk5 s ILE 54 Cb -0.10 -1.63 -0.07 0.00 1.25 0.00 0.00 42.46 41.91 2pk5 s ILE 54 CO 0.06 -0.50 0.57 -0.54 0.24 0.00 0.00 174.94 174.77 2pk5 s LYS 55 N -2.96 4.20 0.18 0.37 1.02 -1.26 -1.79 119.74 119.51 2pk5 s LYS 55 Ca 0.11 0.73 0.00 0.00 0.02 0.00 0.00 55.97 56.84 2pk5 s LYS 55 Cb -0.03 -3.25 -0.04 0.00 -0.52 0.00 0.00 37.83 33.99 2pk5 s LYS 55 CO 0.03 0.62 0.07 0.14 -0.92 0.00 0.00 175.35 175.29 2pk5 s VAL 56 N -1.04 0.30 -0.20 3.17 -7.23 -0.23 -4.56 120.40 110.61 2pk5 s VAL 56 Ca 0.29 -1.96 -0.07 0.00 -1.81 0.00 0.00 61.98 58.42 2pk5 s VAL 56 Cb -0.19 -2.28 -0.04 0.00 0.56 0.00 0.00 36.38 34.43 2pk5 s VAL 56 CO 0.19 -0.27 0.07 -0.13 -0.31 0.00 0.00 175.10 174.64 2pk5 s ARG 57 N -4.04 3.89 -0.32 4.82 0.52 0.41 -2.61 118.95 121.63 2pk5 s ARG 57 Ca 0.30 -0.38 -0.15 0.00 -0.52 0.00 0.00 55.73 54.98 2pk5 s ARG 57 Cb 0.07 -3.26 -0.02 0.00 0.52 0.00 0.00 34.95 32.26 2pk5 s ARG 57 CO 0.07 0.14 0.36 -1.14 0.02 0.00 0.00 175.30 174.75 2pk5 s GLN 58 N 0.74 3.72 -0.15 3.54 0.74 0.06 -0.31 119.66 127.99 2pk5 s GLN 58 Ca 0.04 -0.28 -0.05 0.00 0.05 0.00 0.00 55.36 55.12 2pk5 s GLN 58 Cb -0.13 -3.75 -0.03 0.00 1.10 0.00 0.00 33.01 30.19 2pk5 s GLN 58 CO 0.02 -0.43 -0.00 0.71 -0.55 0.00 0.00 175.29 175.03 2pk5 s TYR 59 N 2.03 3.11 0.18 1.67 1.51 -0.43 -1.76 117.35 123.66 2pk5 s TYR 59 Ca 0.12 -0.12 0.04 0.00 -1.01 0.00 0.00 57.07 56.10 2pk5 s TYR 59 Cb -0.16 -1.97 -0.03 0.00 -0.11 0.00 0.00 41.96 39.68 2pk5 s TYR 59 CO 0.11 0.09 0.29 -0.51 -1.11 0.00 0.00 175.55 174.42 2pk5 s ASP 60 N 0.19 6.20 -1.32 2.29 1.01 -1.26 -0.94 116.67 122.84 2pk5 s ASP 60 Ca 0.00 0.08 -0.02 0.00 0.71 0.00 0.00 52.55 53.33 2pk5 s ASP 60 Cb -0.13 -1.82 0.01 0.00 1.01 0.00 0.00 42.92 41.99 2pk5 s ASP 60 CO 0.02 0.01 0.81 1.67 0.21 0.00 0.00 175.17 177.89 2pk5 n GLN 61 N -0.82 -5.42 -3.60 8.23 7.27 -1.14 -4.90 117.38 117.00 2pk5 n GLN 61 Ca -0.08 0.67 -0.37 0.00 0.07 0.00 0.00 57.00 57.29 2pk5 n GLN 61 Cb 0.55 -5.36 -0.06 0.00 2.41 0.00 0.00 30.24 27.77 2pk5 n GLN 61 CO 0.00 0.00 0.00 0.42 0.07 0.00 0.00 177.06 177.55 2pk5 s ILE 62 N -3.56 5.23 -0.11 1.69 -1.09 0.09 -4.70 121.20 118.76 2pk5 s ILE 62 Ca 0.10 0.60 -0.25 0.00 -2.23 0.00 0.00 60.65 58.87 2pk5 s ILE 62 Cb -0.05 -3.61 -0.02 0.00 -1.58 0.00 0.00 42.46 37.19 2pk5 s ILE 62 CO 0.80 0.53 0.81 -0.63 -1.23 0.00 0.00 174.94 175.21 2pk5 s ILE 63 N -0.57 4.94 -0.06 2.92 1.01 -1.26 -1.20 121.20 126.99 2pk5 s ILE 63 Ca 0.20 1.63 -0.05 0.00 0.00 0.00 0.00 60.65 62.43 2pk5 s ILE 63 Cb -0.14 -4.13 0.02 0.00 0.01 0.00 0.00 42.46 38.22 2pk5 s ILE 63 CO 0.08 0.13 0.15 -0.51 0.00 0.00 0.00 174.94 174.79 2pk5 s ILE 64 N 1.48 -0.01 -0.15 2.92 2.07 -0.58 -4.50 121.20 122.44 2pk5 s ILE 64 Ca 0.40 0.04 -0.05 0.00 -1.41 0.00 0.00 60.65 59.64 2pk5 s ILE 64 Cb -0.18 -0.22 -0.03 0.00 0.13 0.00 0.00 42.46 42.15 2pk5 s ILE 64 CO 0.17 0.02 0.01 -0.70 -1.91 0.00 0.00 174.94 172.53 2pk5 s GLU 65 N 0.36 3.64 -0.23 3.50 2.12 -0.15 -0.61 118.70 127.33 2pk5 s GLU 65 Ca -0.02 -0.42 0.01 0.00 0.36 0.00 0.00 54.97 54.90 2pk5 s GLU 65 Cb -0.04 -3.01 0.05 0.00 0.26 0.00 0.00 34.13 31.40 2pk5 s GLU 65 CO -0.01 0.37 -0.07 0.42 -0.54 0.00 0.00 175.26 175.42 2pk5 s ILE 66 N 0.07 1.64 -1.58 -3.70 1.01 0.46 -0.66 121.20 118.43 2pk5 s ILE 66 Ca 0.03 -1.21 -0.09 0.00 0.00 0.00 0.00 60.65 59.37 2pk5 s ILE 66 Cb -0.13 -1.83 0.08 0.00 0.01 0.00 0.00 42.46 40.60 2pk5 s ILE 66 CO 0.02 -0.01 0.54 0.00 0.00 0.00 0.00 174.94 175.48 2pk5 n GLY 68 N -1.76 1.05 3.52 0.00 0.00 -1.26 -5.03 105.19 101.71 2pk5 n GLY 68 Ca -0.12 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.55 2pk5 n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 2pk5 s HIS 69 N -3.47 3.12 0.14 1.61 4.02 0.03 -5.09 115.29 115.65 2pk5 s HIS 69 Ca 0.00 -0.24 -0.30 0.00 1.02 0.00 0.00 55.06 55.54 2pk5 s HIS 69 Cb 0.00 -2.11 -0.07 0.00 -1.02 0.00 0.00 32.58 29.38 2pk5 s HIS 69 CO 0.00 -0.12 1.11 0.21 1.02 0.00 0.00 174.74 176.96 2pk5 s LYS 70 N 0.89 4.56 0.14 1.40 2.20 -1.26 -0.40 119.74 127.27 2pk5 s LYS 70 Ca 0.02 1.70 0.05 0.00 -0.36 0.00 0.00 55.97 57.39 2pk5 s LYS 70 Cb -0.14 -3.31 -0.04 0.00 -1.51 0.00 0.00 37.83 32.83 2pk5 s LYS 70 CO 0.02 -0.01 -0.12 0.00 -0.36 0.00 0.00 175.35 174.89 2pk5 s ALA 71 N 0.14 1.52 -0.16 3.13 0.00 0.22 -4.83 121.76 121.79 2pk5 s ALA 71 Ca 0.52 -1.43 -0.04 0.00 0.00 0.00 0.00 51.96 51.00 2pk5 s ALA 71 Cb -0.29 -0.01 0.07 0.00 0.00 0.00 0.00 23.12 22.89 2pk5 s ALA 71 CO 0.33 -0.01 0.15 0.42 0.00 0.00 0.00 175.76 176.65 2pk5 s ILE 72 N -2.84 -0.20 0.00 0.00 1.01 -1.26 -1.52 121.20 116.38 2pk5 s ILE 72 Ca 0.14 -0.02 0.00 0.00 0.00 0.00 0.00 60.65 60.77 2pk5 s ILE 72 Cb -0.01 -0.54 0.00 0.00 0.01 0.00 0.00 42.46 41.93 2pk5 s ILE 72 CO 0.02 -0.15 0.00 0.61 0.00 0.00 0.00 174.94 175.42 2pk5 n GLY 73 N 5.30 1.13 3.72 6.18 0.00 -0.34 -4.78 105.19 116.41 2pk5 n GLY 73 Ca -0.06 -0.81 -0.41 0.00 0.00 0.00 0.00 46.02 44.73 2pk5 n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2pk5 s THR 74 N -2.37 4.26 -0.09 2.61 2.01 -1.26 -0.73 115.64 120.07 2pk5 s THR 74 Ca 0.00 1.77 0.01 0.00 0.31 0.00 0.00 61.69 63.78 2pk5 s THR 74 Cb 0.00 -4.13 0.02 0.00 0.01 0.00 0.00 72.50 68.39 2pk5 s THR 74 CO 0.00 0.22 -0.12 -0.69 -0.69 0.00 0.00 174.62 173.34 2pk5 s VAL 75 N 0.41 1.24 0.01 3.82 1.01 -0.11 -4.52 120.40 122.25 2pk5 s VAL 75 Ca 0.52 -0.49 -0.14 0.00 0.00 0.00 0.00 61.98 61.87 2pk5 s VAL 75 Cb -0.26 -1.16 -0.06 0.00 0.00 0.00 0.00 36.38 34.90 2pk5 s VAL 75 CO 0.31 0.39 0.40 -0.76 0.00 0.00 0.00 175.10 175.44 2pk5 s LEU 76 N 1.06 4.46 -0.09 3.92 1.43 0.03 -1.32 118.68 128.17 2pk5 s LEU 76 Ca -0.06 0.94 0.03 0.00 -1.03 0.00 0.00 54.13 54.00 2pk5 s LEU 76 Cb -0.15 -2.63 0.01 0.00 0.03 0.00 0.00 46.19 43.46 2pk5 s LEU 76 CO -0.01 0.31 -0.17 -0.69 0.23 0.00 0.00 176.35 176.01 2pk5 s VAL 77 N -1.12 1.56 -2.45 -1.59 1.01 0.57 -0.39 120.40 117.99 2pk5 s VAL 77 Ca 0.25 -0.72 0.00 0.00 0.00 0.00 0.00 61.98 61.51 2pk5 s VAL 77 Cb -0.16 -1.38 0.00 0.00 0.00 0.00 0.00 36.38 34.83 2pk5 s VAL 77 CO 0.14 0.45 0.00 0.61 0.00 0.00 0.00 175.10 176.30 2pk5 n GLY 78 N 3.75 -1.06 2.50 4.51 0.00 -0.66 -0.44 105.19 113.77 2pk5 n GLY 78 Ca -0.21 -0.96 -0.24 0.00 0.00 0.00 0.00 46.02 44.61 2pk5 n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2pk5 n PRO 79 N 0.00 2.38 -3.02 1.61 -0.04 -1.26 -3.84 135.00 130.82 2pk5 n PRO 79 Ca 0.00 -1.54 -0.37 0.00 -0.04 0.00 0.00 63.50 61.54 2pk5 n PRO 79 Cb 0.00 -2.47 -0.06 0.00 -0.04 0.00 0.00 33.50 30.93 2pk5 n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 2pk5 s THR 80 N 2.95 4.46 0.25 0.52 -1.32 -1.26 -4.97 115.64 116.26 2pk5 s THR 80 Ca 0.47 1.48 0.30 0.00 -1.21 0.00 0.00 61.69 62.73 2pk5 s THR 80 Cb 0.13 -3.96 0.32 0.00 -1.51 0.00 0.00 72.50 67.48 2pk5 s THR 80 CO -0.04 0.30 2.00 1.55 -2.21 0.00 0.00 174.62 176.22 2pk5 h PRO 81 N 3.67 0.00 -3.28 7.08 0.13 -1.98 -3.45 132.00 134.18 2pk5 h PRO 81 Ca -0.48 0.00 -0.18 0.00 -0.87 0.00 0.00 66.00 64.47 2pk5 h PRO 81 Cb 1.20 0.00 -0.27 0.00 0.13 0.00 0.00 31.00 32.06 2pk5 h PRO 81 CO 0.65 0.10 -0.51 0.08 -0.23 0.00 0.00 178.00 178.10 2pk5 s VAL 82 N -3.84 -0.00 0.05 1.56 1.01 -1.26 -5.10 120.40 112.81 2pk5 s VAL 82 Ca -0.01 0.01 -0.31 0.00 0.00 0.00 0.00 61.98 61.68 2pk5 s VAL 82 Cb 0.11 -0.27 -0.07 0.00 0.00 0.00 0.00 36.38 36.15 2pk5 s VAL 82 CO 0.57 0.01 1.52 0.20 0.00 0.00 0.00 175.10 177.39 2pk5 s ASN 83 N 0.19 6.73 -0.06 3.32 0.01 -1.26 -4.81 114.94 119.05 2pk5 s ASN 83 Ca -0.01 2.32 0.05 0.00 -0.71 0.00 0.00 52.86 54.51 2pk5 s ASN 83 Cb -0.02 -2.57 -0.00 0.00 0.41 0.00 0.00 41.25 39.07 2pk5 s ASN 83 CO -0.00 -0.79 -0.21 -0.63 -1.51 0.00 0.00 177.10 173.96 2pk5 s ILE 84 N 2.34 1.74 -0.38 0.60 -1.09 0.19 -0.80 121.20 123.80 2pk5 s ILE 84 Ca 0.69 -0.87 -0.15 0.00 -2.23 0.00 0.00 60.65 58.08 2pk5 s ILE 84 Cb -0.36 -1.50 0.00 0.00 -1.58 0.00 0.00 42.46 39.02 2pk5 s ILE 84 CO 0.30 0.49 0.32 -0.63 -1.23 0.00 0.00 174.94 174.19 2pk5 s ILE 85 N 0.10 5.21 0.38 2.92 -1.09 0.48 -1.50 121.20 127.71 2pk5 s ILE 85 Ca -0.08 -0.32 0.03 0.00 -2.23 0.00 0.00 60.65 58.05 2pk5 s ILE 85 Cb -0.14 -3.87 0.07 0.00 -1.58 0.00 0.00 42.46 36.94 2pk5 s ILE 85 CO 0.04 -0.20 0.52 0.61 -1.23 0.00 0.00 174.94 174.68 2pk5 n GLY 86 N 5.09 1.40 0.25 6.18 0.00 -1.16 -1.07 105.19 115.89 2pk5 n GLY 86 Ca -0.10 -2.11 0.08 0.00 0.00 0.00 0.00 46.02 43.89 2pk5 n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 2pk5 h ARG 87 N 0.00 0.00 -0.90 1.61 3.08 -0.62 -1.01 114.38 116.54 2pk5 h ARG 87 Ca -0.17 0.00 0.13 0.00 0.07 0.00 0.00 59.98 60.00 2pk5 h ARG 87 Cb 0.73 0.00 -0.07 0.00 0.08 0.00 0.00 29.97 30.71 2pk5 h ARG 87 CO 0.22 0.07 0.58 -2.95 -1.07 0.00 0.00 179.97 176.82 2pk5 h ASN 88 N 0.00 0.73 0.09 7.04 -1.07 -1.71 -1.53 115.58 119.13 2pk5 h ASN 88 Ca -0.00 0.04 -0.36 0.00 0.07 0.00 0.00 56.30 56.05 2pk5 h ASN 88 Cb 0.12 -0.11 -0.07 0.00 -2.07 0.00 0.00 38.32 36.20 2pk5 h ASN 88 CO 0.01 0.39 -2.27 0.18 0.07 0.00 0.00 177.43 175.81 2pk5 n LEU 89 N -4.56 0.19 -0.33 6.14 4.77 -0.79 -3.97 117.00 118.45 2pk5 n LEU 89 Ca 0.17 0.08 0.09 0.00 -0.03 0.00 0.00 56.01 56.31 2pk5 n LEU 89 Cb 0.41 0.42 0.25 0.00 -2.33 0.00 0.00 43.42 42.17 2pk5 n LEU 89 CO 0.30 0.48 1.17 -0.07 -1.33 0.00 0.00 177.39 177.94 2pk5 h LEU 90 N 0.00 0.75 -0.83 2.23 3.38 -1.05 -1.45 115.31 118.34 2pk5 h LEU 90 Ca -0.50 0.08 -0.08 0.00 0.09 0.00 0.00 57.88 57.47 2pk5 h LEU 90 Cb 2.20 -0.06 -0.02 0.00 0.09 0.00 0.00 40.66 42.87 2pk5 h LEU 90 CO 0.04 0.34 0.03 0.71 0.09 0.00 0.00 178.44 179.65 2pk5 h THR 91 N 0.80 1.25 -0.25 0.22 1.35 -1.46 -1.20 112.91 113.62 2pk5 h THR 91 Ca 0.51 -1.03 -0.01 0.00 -0.55 0.00 0.00 66.41 65.32 2pk5 h THR 91 Cb 0.66 0.79 -0.01 0.00 -1.73 0.00 0.00 68.15 67.86 2pk5 h THR 91 CO -0.33 0.37 0.09 1.56 -0.25 0.00 0.00 175.52 176.96 2pk5 h GLN 92 N 0.85 0.35 -0.13 4.72 4.20 -1.41 -2.09 115.11 121.60 2pk5 h GLN 92 Ca 0.17 -0.04 0.00 0.00 0.06 0.00 0.00 58.65 58.84 2pk5 h GLN 92 Cb 0.46 -0.07 0.00 0.00 0.30 0.00 0.00 27.48 28.17 2pk5 h GLN 92 CO 0.02 0.30 0.00 0.44 -0.67 0.00 0.00 178.83 178.92 2pk5 n ILE 93 N -4.43 0.16 -1.80 2.54 -5.35 -0.86 -4.93 119.36 104.70 2pk5 n ILE 93 Ca 0.01 -0.36 -0.01 0.00 -0.27 0.00 0.00 62.75 62.12 2pk5 n ILE 93 Cb 0.13 0.52 -0.00 0.00 -1.74 0.00 0.00 39.64 38.55 2pk5 n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 2pk5 n GLY 94 N 1.19 0.36 3.73 3.28 0.00 -0.78 -5.01 105.19 107.95 2pk5 n GLY 94 Ca 0.17 -0.91 -0.41 0.00 0.00 0.00 0.00 46.02 44.87 2pk5 n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2pk5 s THR 96 N 0.18 0.83 -0.09 0.00 -4.23 -1.26 -4.67 115.64 106.39 2pk5 s THR 96 Ca 0.48 -1.98 -0.09 0.00 -1.18 0.00 0.00 61.69 58.92 2pk5 s THR 96 Cb -0.24 -1.87 -0.04 0.00 1.34 0.00 0.00 72.50 71.69 2pk5 s THR 96 CO 0.30 -0.71 0.21 -0.76 -0.54 0.00 0.00 174.62 173.12 2pk5 s LEU 97 N -3.12 4.40 -0.01 4.79 1.43 -1.26 -5.10 118.68 119.81 2pk5 s LEU 97 Ca 0.17 0.59 0.00 0.00 -1.03 0.00 0.00 54.13 53.86 2pk5 s LEU 97 Cb 0.05 -2.21 0.01 0.00 0.03 0.00 0.00 46.19 44.06 2pk5 s LEU 97 CO -0.01 0.37 -0.01 0.20 0.23 0.00 0.00 176.35 177.14 2pk5 s ASN 98 N -0.94 0.24 0.00 2.29 -0.87 -1.26 -5.29 114.94 109.10 2pk5 s ASN 98 Ca 0.17 -0.02 0.00 0.00 -1.57 0.00 0.00 52.86 51.44 2pk5 s ASN 98 Cb -0.13 -0.08 0.00 0.00 -0.02 0.00 0.00 41.25 41.02 2pk5 s ASN 98 CO 0.06 -0.03 0.00 2.22 -2.57 0.00 0.00 177.10 176.78