#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2dm3 s SER 2 N 0.00 0.31 0.26 1.61 1.04 -1.26 -5.18 113.70 110.48 2dm3 s SER 2 Ca 0.00 -1.15 -0.19 0.00 0.48 0.00 0.00 55.95 55.09 2dm3 s SER 2 Cb 0.00 0.30 0.02 0.00 0.10 0.00 0.00 66.02 66.44 2dm3 s SER 2 CO 0.00 -0.73 0.64 -0.55 0.98 0.00 0.00 173.24 173.58 2dm3 s SER 3 N -3.02 -0.24 -0.40 7.02 0.15 -1.26 -5.10 113.70 110.85 2dm3 s SER 3 Ca 0.21 -0.63 0.10 0.00 0.70 0.00 0.00 55.95 56.34 2dm3 s SER 3 Cb 0.07 0.68 0.37 0.00 -1.71 0.00 0.00 66.02 65.43 2dm3 s SER 3 CO 0.00 -1.25 1.06 0.61 1.20 0.00 0.00 173.24 174.86 2dm3 n GLY 4 N -0.43 1.64 3.82 9.45 0.00 -1.26 -5.13 105.19 113.28 2dm3 n GLY 4 Ca -0.05 -0.64 -0.35 0.00 0.00 0.00 0.00 46.02 44.98 2dm3 n GLY 4 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2dm3 s SER 5 N -1.84 7.04 1.19 1.61 0.15 -1.26 -5.05 113.70 115.53 2dm3 s SER 5 Ca 0.27 1.55 -0.17 0.00 0.70 0.00 0.00 55.95 58.29 2dm3 s SER 5 Cb 0.36 -2.47 0.25 0.00 -1.71 0.00 0.00 66.02 62.45 2dm3 s SER 5 CO -0.05 -0.13 0.54 -1.20 1.20 0.00 0.00 173.24 173.60 2dm3 n SER 6 N 0.15 -3.31 -1.36 5.45 7.64 -1.26 -4.82 113.62 116.11 2dm3 n SER 6 Ca 0.02 -0.53 0.18 0.00 1.01 0.00 0.00 58.87 59.55 2dm3 n SER 6 Cb 0.52 -0.89 -0.06 0.00 -1.01 0.00 0.00 64.21 62.77 2dm3 n SER 6 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2dm3 n GLY 7 N 2.15 -2.36 3.07 0.23 0.00 -1.26 -4.64 105.19 102.38 2dm3 n GLY 7 Ca 0.08 -1.14 -0.31 0.00 0.00 0.00 0.00 46.02 44.64 2dm3 n GLY 7 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 2dm3 s PHE 8 N -2.85 2.46 0.18 1.61 0.08 -1.23 -4.87 117.98 113.36 2dm3 s PHE 8 Ca 0.00 -1.40 -0.29 0.00 0.12 0.00 0.00 56.93 55.36 2dm3 s PHE 8 Cb 0.00 -1.74 -0.17 0.00 -0.57 0.00 0.00 43.02 40.54 2dm3 s PHE 8 CO 0.00 -0.72 0.56 -2.13 -0.10 0.00 0.00 175.22 172.82 2dm3 n ARG 9 N 4.64 0.00 -2.05 0.44 0.63 -1.26 -3.42 116.66 115.64 2dm3 n ARG 9 Ca -0.19 0.00 -0.40 0.00 -0.92 0.00 0.00 57.85 56.34 2dm3 n ARG 9 Cb 0.50 -1.03 -0.03 0.00 0.45 0.00 0.00 32.46 32.35 2dm3 n ARG 9 CO 0.00 0.00 0.00 -1.25 -2.51 0.00 0.00 177.63 173.87 2dm3 s PRO 10 N -0.92 2.82 -0.03 -0.14 0.04 -1.26 -4.54 135.00 130.96 2dm3 s PRO 10 Ca 0.66 0.78 0.03 0.00 0.04 0.00 0.00 61.00 62.51 2dm3 s PRO 10 Cb -0.95 -4.33 0.00 0.00 0.04 0.00 0.00 34.50 29.27 2dm3 s PRO 10 CO 0.56 -2.49 -0.11 -1.58 0.04 0.00 0.00 177.00 173.42 2dm3 s HIS 11 N 8.42 1.15 -0.56 0.56 2.46 -1.12 -4.19 115.29 122.01 2dm3 s HIS 11 Ca 0.69 -0.31 -0.25 0.00 0.47 0.00 0.00 55.06 55.66 2dm3 s HIS 11 Cb -0.15 -0.81 0.04 0.00 -0.13 0.00 0.00 32.58 31.53 2dm3 s HIS 11 CO 0.24 -0.13 1.00 -0.06 -2.47 0.00 0.00 174.74 173.32 2dm3 s PHE 12 N 0.23 2.74 0.09 3.88 0.40 -1.26 -1.55 117.98 122.51 2dm3 s PHE 12 Ca -0.05 0.05 -0.20 0.00 -0.60 0.00 0.00 56.93 56.14 2dm3 s PHE 12 Cb -0.10 -4.18 -0.09 0.00 0.51 0.00 0.00 43.02 39.16 2dm3 s PHE 12 CO 0.01 -1.42 1.60 -0.07 0.70 0.00 0.00 175.22 176.04 2dm3 h LEU 13 N 11.22 0.30 -7.79 -0.37 4.07 -1.16 -3.41 115.31 118.17 2dm3 h LEU 13 Ca -0.26 -0.20 -0.62 0.00 0.08 0.00 0.00 57.88 56.88 2dm3 h LEU 13 Cb 1.07 -0.08 -0.37 0.00 1.08 0.00 0.00 40.66 42.36 2dm3 h LEU 13 CO 1.11 0.42 -0.81 -1.10 -1.08 0.00 0.00 178.44 176.99 2dm3 s GLN 14 N -5.42 2.04 0.01 1.13 1.11 -1.15 -5.01 119.66 112.37 2dm3 s GLN 14 Ca -0.14 -0.91 0.06 0.00 0.01 0.00 0.00 55.36 54.39 2dm3 s GLN 14 Cb 0.07 -2.49 -0.02 0.00 -1.01 0.00 0.00 33.01 29.57 2dm3 s GLN 14 CO 0.72 -0.45 -0.20 0.00 0.01 0.00 0.00 175.29 175.37 2dm3 s ALA 15 N 1.36 1.64 1.14 6.09 0.00 -1.26 -1.87 121.76 128.85 2dm3 s ALA 15 Ca -0.02 -0.92 -0.11 0.00 0.00 0.00 0.00 51.96 50.90 2dm3 s ALA 15 Cb -0.17 -0.37 0.17 0.00 0.00 0.00 0.00 23.12 22.75 2dm3 s ALA 15 CO -0.08 0.38 0.60 -0.35 0.00 0.00 0.00 175.76 176.31 2dm3 n PRO 16 N 2.25 -2.20 0.00 0.00 -0.04 -1.26 -5.09 135.00 128.66 2dm3 n PRO 16 Ca -0.16 -0.96 0.00 0.00 -0.04 0.00 0.00 63.50 62.34 2dm3 n PRO 16 Cb 0.53 -0.90 0.00 0.00 -0.04 0.00 0.00 33.50 33.09 2dm3 n PRO 16 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 2dm3 n GLY 17 N -1.53 3.24 3.61 0.55 0.00 -1.26 -4.98 105.19 104.82 2dm3 n GLY 17 Ca 0.08 -0.43 -0.34 0.00 0.00 0.00 0.00 46.02 45.33 2dm3 n GLY 17 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2dm3 s ASP 18 N 1.00 5.24 0.20 1.61 2.15 -1.26 -3.25 116.67 122.36 2dm3 s ASP 18 Ca 0.00 0.03 0.05 0.00 0.43 0.00 0.00 52.55 53.07 2dm3 s ASP 18 Cb 0.00 -1.76 -0.05 0.00 -0.30 0.00 0.00 42.92 40.81 2dm3 s ASP 18 CO 0.00 0.24 -0.09 -0.76 -0.17 0.00 0.00 175.17 174.39 2dm3 s LEU 19 N -0.02 2.46 -0.17 -1.34 1.43 -1.20 -5.00 118.68 114.83 2dm3 s LEU 19 Ca 0.04 -1.08 -0.03 0.00 -1.03 0.00 0.00 54.13 52.02 2dm3 s LEU 19 Cb -0.13 -0.46 0.06 0.00 0.03 0.00 0.00 46.19 45.69 2dm3 s LEU 19 CO 0.02 -0.33 0.05 -0.89 0.23 0.00 0.00 176.35 175.43 2dm3 s THR 20 N -3.21 0.31 -0.03 5.49 2.01 -1.25 0.09 115.64 119.06 2dm3 s THR 20 Ca 0.22 -0.35 0.05 0.00 0.31 0.00 0.00 61.69 61.92 2dm3 s THR 20 Cb 0.02 -0.83 -0.01 0.00 0.01 0.00 0.00 72.50 71.70 2dm3 s THR 20 CO 0.05 -0.18 -0.17 -0.69 -0.69 0.00 0.00 174.62 172.95 2dm3 s VAL 21 N 1.96 1.37 -0.05 3.82 1.01 -0.63 -4.99 120.40 122.89 2dm3 s VAL 21 Ca 0.01 -0.71 -0.30 0.00 0.00 0.00 0.00 61.98 60.98 2dm3 s VAL 21 Cb -0.16 -1.16 -0.02 0.00 0.00 0.00 0.00 36.38 35.04 2dm3 s VAL 21 CO -0.08 0.39 1.01 -1.58 0.00 0.00 0.00 175.10 174.84 2dm3 s GLN 22 N -0.18 4.49 0.13 2.72 0.74 -1.26 -1.84 119.66 124.45 2dm3 s GLN 22 Ca 0.02 1.43 -0.23 0.00 0.05 0.00 0.00 55.36 56.62 2dm3 s GLN 22 Cb -0.09 -3.50 -0.14 0.00 1.10 0.00 0.00 33.01 30.39 2dm3 s GLN 22 CO 0.01 -0.19 0.47 -1.91 -0.55 0.00 0.00 175.29 173.12 2dm3 n GLU 23 N 4.44 0.00 -2.23 1.67 0.00 0.41 -1.95 120.64 122.98 2dm3 n GLU 23 Ca 0.08 0.00 -0.05 0.00 0.00 0.00 0.00 57.16 57.19 2dm3 n GLU 23 Cb 0.50 -0.84 0.00 0.00 0.00 0.00 0.00 31.44 31.10 2dm3 n GLU 23 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 2dm3 n GLY 24 N 1.51 0.27 3.52 8.31 0.00 -0.33 -4.79 105.19 113.68 2dm3 n GLY 24 Ca 0.14 -0.64 -0.25 0.00 0.00 0.00 0.00 46.02 45.28 2dm3 n GLY 24 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2dm3 s LYS 25 N -4.47 1.84 -0.02 1.61 -0.14 -0.82 -4.73 119.74 113.00 2dm3 s LYS 25 Ca 0.03 -2.08 -0.24 0.00 -1.36 0.00 0.00 55.97 52.32 2dm3 s LYS 25 Cb -0.01 -0.91 -0.04 0.00 -1.68 0.00 0.00 37.83 35.18 2dm3 s LYS 25 CO 0.04 -0.30 0.74 -1.17 -0.76 0.00 0.00 175.35 173.90 2dm3 s LEU 26 N -3.59 4.37 -0.24 3.17 1.98 -1.26 -3.23 118.68 119.86 2dm3 s LEU 26 Ca 0.28 1.31 -0.00 0.00 -2.89 0.00 0.00 54.13 52.83 2dm3 s LEU 26 Cb 0.06 -3.16 0.07 0.00 0.66 0.00 0.00 46.19 43.82 2dm3 s LEU 26 CO 0.14 -0.08 0.01 0.00 -1.89 0.00 0.00 176.35 174.53 2dm3 s ARG 28 N 1.54 2.36 -0.05 0.00 3.52 -1.26 -0.56 118.95 124.51 2dm3 s ARG 28 Ca -0.00 -0.85 -0.04 0.00 -0.13 0.00 0.00 55.73 54.71 2dm3 s ARG 28 Cb -0.18 -2.40 0.02 0.00 -1.56 0.00 0.00 34.95 30.83 2dm3 s ARG 28 CO -0.11 0.56 0.12 -1.64 -0.81 0.00 0.00 175.30 173.43 2dm3 s MET 29 N -1.65 0.12 0.01 5.12 -1.94 -1.19 -5.01 119.30 114.75 2dm3 s MET 29 Ca 0.18 0.21 0.08 0.00 -1.71 0.00 0.00 55.69 54.46 2dm3 s MET 29 Cb -0.11 -0.01 -0.02 0.00 2.01 0.00 0.00 34.83 36.70 2dm3 s MET 29 CO 0.09 -0.06 -0.26 -0.51 -0.01 0.00 0.00 175.02 174.27 2dm3 s ASP 30 N 0.37 3.06 -0.06 3.03 1.11 -1.26 -2.48 116.67 120.45 2dm3 s ASP 30 Ca -0.03 -0.52 -0.04 0.00 0.18 0.00 0.00 52.55 52.14 2dm3 s ASP 30 Cb -0.04 -0.31 0.02 0.00 1.07 0.00 0.00 42.92 43.66 2dm3 s ASP 30 CO -0.01 0.29 0.14 0.00 1.18 0.00 0.00 175.17 176.77 2dm3 s LYS 32 N 0.36 3.11 -0.08 0.00 2.36 -0.78 -3.27 119.74 121.44 2dm3 s LYS 32 Ca -0.02 -0.77 0.01 0.00 -2.55 0.00 0.00 55.97 52.64 2dm3 s LYS 32 Cb -0.04 -2.67 0.02 0.00 -1.05 0.00 0.00 37.83 34.09 2dm3 s LYS 32 CO -0.01 -0.16 -0.10 0.54 1.55 0.00 0.00 175.35 177.16 2dm3 s VAL 33 N 1.23 1.09 0.13 4.02 0.11 -1.26 -0.49 120.40 125.24 2dm3 s VAL 33 Ca 0.03 -0.40 -0.09 0.00 -2.93 0.00 0.00 61.98 58.59 2dm3 s VAL 33 Cb -0.14 -1.04 -0.06 0.00 -1.53 0.00 0.00 36.38 33.61 2dm3 s VAL 33 CO -0.08 0.36 0.44 -0.55 -3.33 0.00 0.00 175.10 171.94 2dm3 s SER 34 N 1.08 6.62 0.00 3.54 0.15 -0.60 -4.87 113.70 119.63 2dm3 s SER 34 Ca -0.07 0.80 0.00 0.00 0.70 0.00 0.00 55.95 57.38 2dm3 s SER 34 Cb -0.14 -2.18 0.00 0.00 -1.71 0.00 0.00 66.02 61.99 2dm3 s SER 34 CO -0.01 0.08 0.00 0.61 1.20 0.00 0.00 173.24 175.12 2dm3 n GLY 35 N 0.47 2.07 2.94 9.45 0.00 -1.26 -2.78 105.19 116.09 2dm3 n GLY 35 Ca -0.04 -0.67 -0.14 0.00 0.00 0.00 0.00 46.02 45.17 2dm3 n GLY 35 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 2dm3 s LEU 36 N 0.00 0.13 0.00 0.99 2.96 -1.22 -3.89 118.68 117.65 2dm3 s LEU 36 Ca 0.00 0.43 -0.17 0.00 -0.22 0.00 0.00 54.13 54.17 2dm3 s LEU 36 Cb 0.00 0.49 0.24 0.00 0.50 0.00 0.00 46.19 47.42 2dm3 s LEU 36 CO 0.00 -0.21 0.87 -0.81 -1.32 0.00 0.00 176.35 174.89 2dm3 n PRO 37 N 4.88 -2.73 -1.72 0.98 -0.04 -1.26 -3.58 135.00 131.54 2dm3 n PRO 37 Ca -0.14 -1.40 -0.61 0.00 -0.04 0.00 0.00 63.50 61.31 2dm3 n PRO 37 Cb 0.51 -1.31 -0.08 0.00 -0.04 0.00 0.00 33.50 32.57 2dm3 n PRO 37 CO 0.00 0.00 0.00 2.41 -0.04 0.00 0.00 175.50 177.87 2dm3 n THR 38 N -4.40 0.20 -2.19 0.52 -1.04 -1.25 -4.68 114.28 101.44 2dm3 n THR 38 Ca 0.12 -0.04 -0.42 0.00 -2.04 0.00 0.00 64.05 61.67 2dm3 n THR 38 Cb 0.47 -0.97 -0.03 0.00 -1.82 0.00 0.00 70.33 67.98 2dm3 n THR 38 CO 0.00 0.00 0.00 -2.16 -0.64 0.00 0.00 175.07 172.27 2dm3 s PRO 39 N 3.46 4.29 -0.47 -2.82 0.04 -1.26 -4.92 135.00 133.32 2dm3 s PRO 39 Ca 1.01 2.03 -0.16 0.00 0.04 0.00 0.00 61.00 63.92 2dm3 s PRO 39 Cb -1.22 -3.45 0.07 0.00 0.04 0.00 0.00 34.50 29.93 2dm3 s PRO 39 CO 0.71 -0.53 0.41 -0.51 0.04 0.00 0.00 177.00 177.13 2dm3 s ASP 40 N 1.62 6.15 0.15 6.66 1.01 -1.24 -4.89 116.67 126.13 2dm3 s ASP 40 Ca 0.65 -1.23 0.05 0.00 0.71 0.00 0.00 52.55 52.72 2dm3 s ASP 40 Cb -0.34 -2.19 -0.04 0.00 1.01 0.00 0.00 42.92 41.36 2dm3 s ASP 40 CO 0.28 -0.65 0.12 -1.48 0.21 0.00 0.00 175.17 173.65 2dm3 s LEU 41 N 1.76 3.79 -0.04 1.23 2.34 -1.26 -2.80 118.68 123.70 2dm3 s LEU 41 Ca 0.05 -0.12 0.06 0.00 0.06 0.00 0.00 54.13 54.18 2dm3 s LEU 41 Cb -0.23 -2.41 -0.01 0.00 -0.56 0.00 0.00 46.19 42.98 2dm3 s LEU 41 CO 0.08 0.09 -0.22 -0.55 -1.06 0.00 0.00 176.35 174.69 2dm3 s SER 42 N -2.98 2.63 -0.04 1.48 0.15 -1.21 -4.92 113.70 108.81 2dm3 s SER 42 Ca 0.31 -0.43 -0.24 0.00 0.70 0.00 0.00 55.95 56.29 2dm3 s SER 42 Cb -0.10 -0.59 -0.04 0.00 -1.71 0.00 0.00 66.02 63.58 2dm3 s SER 42 CO 0.23 0.22 0.74 0.26 1.20 0.00 0.00 173.24 175.89 2dm3 s TRP 43 N -0.21 3.61 -0.12 3.44 0.52 -1.26 -3.30 118.94 121.62 2dm3 s TRP 43 Ca 0.00 1.33 0.02 0.00 0.02 0.00 0.00 56.10 57.47 2dm3 s TRP 43 Cb -0.11 -2.84 0.02 0.00 -1.15 0.00 0.00 33.47 29.38 2dm3 s TRP 43 CO 0.02 0.11 -0.16 -0.65 0.02 0.00 0.00 176.95 176.29 2dm3 s GLN 44 N 0.66 2.33 -0.31 4.98 1.11 -0.80 -2.19 119.66 125.44 2dm3 s GLN 44 Ca 0.39 -0.60 -0.05 0.00 0.01 0.00 0.00 55.36 55.12 2dm3 s GLN 44 Cb -0.19 -1.98 0.03 0.00 -1.01 0.00 0.00 33.01 29.86 2dm3 s GLN 44 CO 0.20 -0.08 0.05 -1.17 0.01 0.00 0.00 175.29 174.30 2dm3 s LEU 45 N 1.04 3.95 -1.35 2.90 2.96 0.90 -2.33 118.68 126.74 2dm3 s LEU 45 Ca -0.05 -1.03 -0.07 0.00 -0.22 0.00 0.00 54.13 52.76 2dm3 s LEU 45 Cb -0.15 -1.81 0.02 0.00 0.50 0.00 0.00 46.19 44.76 2dm3 s LEU 45 CO -0.03 -0.25 1.03 0.47 -1.32 0.00 0.00 176.35 176.25 2dm3 n ASP 46 N 4.76 -4.29 -2.49 3.68 8.00 -1.26 -2.17 116.55 122.79 2dm3 n ASP 46 Ca -0.14 -0.65 -0.16 0.00 0.71 0.00 0.00 54.79 54.56 2dm3 n ASP 46 Cb 0.45 -4.67 0.05 0.00 -0.02 0.00 0.00 41.12 36.93 2dm3 n ASP 46 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2dm3 n GLY 47 N -1.68 -0.03 3.18 0.44 0.00 -1.26 -5.03 105.19 100.81 2dm3 n GLY 47 Ca -0.10 -0.08 -0.13 0.00 0.00 0.00 0.00 46.02 45.72 2dm3 n GLY 47 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2dm3 s LYS 48 N -5.82 0.48 -0.36 1.61 1.02 -0.92 -5.12 119.74 110.63 2dm3 s LYS 48 Ca 0.37 0.03 -0.28 0.00 0.02 0.00 0.00 55.97 56.11 2dm3 s LYS 48 Cb -0.16 0.22 -0.01 0.00 -0.52 0.00 0.00 37.83 37.35 2dm3 s LYS 48 CO 0.46 -0.10 1.70 -1.25 -0.92 0.00 0.00 175.35 175.24 2dm3 s PRO 49 N -0.67 3.37 -0.32 -1.68 0.04 -1.26 -0.07 135.00 134.41 2dm3 s PRO 49 Ca -0.08 1.27 -0.19 0.00 0.04 0.00 0.00 61.00 62.05 2dm3 s PRO 49 Cb -0.04 -4.16 -0.01 0.00 0.04 0.00 0.00 34.50 30.33 2dm3 s PRO 49 CO 0.02 -1.82 0.57 0.54 0.04 0.00 0.00 177.00 176.35 2dm3 s VAL 50 N 6.60 4.98 0.17 -0.36 0.11 -0.93 -4.92 120.40 126.05 2dm3 s VAL 50 Ca 0.75 0.67 0.11 0.00 -2.93 0.00 0.00 61.98 60.58 2dm3 s VAL 50 Cb -0.20 -3.96 -0.04 0.00 -1.53 0.00 0.00 36.38 30.65 2dm3 s VAL 50 CO 0.33 -0.14 -0.25 0.00 -3.33 0.00 0.00 175.10 171.71 2dm3 s ARG 51 N 2.49 1.49 -0.27 1.54 3.03 -1.26 -4.66 118.95 121.31 2dm3 s ARG 51 Ca 0.22 -1.45 -0.29 0.00 2.03 0.00 0.00 55.73 56.24 2dm3 s ARG 51 Cb -0.15 -1.87 -0.02 0.00 -1.03 0.00 0.00 34.95 31.88 2dm3 s ARG 51 CO 0.12 0.42 1.64 -1.25 -1.13 0.00 0.00 175.30 175.10 2dm3 s PRO 52 N -2.44 3.65 -0.00 3.89 0.04 -1.26 -4.83 135.00 134.04 2dm3 s PRO 52 Ca 0.18 1.52 -0.00 0.00 0.04 0.00 0.00 61.00 62.74 2dm3 s PRO 52 Cb -0.09 -4.08 -0.00 0.00 0.04 0.00 0.00 34.50 30.37 2dm3 s PRO 52 CO 0.08 -1.47 -0.00 -0.25 0.04 0.00 0.00 177.00 175.40 2dm3 n ASP 53 N 8.98 0.04 0.10 6.66 9.92 -1.21 -4.99 116.55 136.04 2dm3 n ASP 53 Ca 0.20 0.01 0.00 0.00 -0.53 0.00 0.00 54.79 54.46 2dm3 n ASP 53 Cb 0.46 -0.19 0.00 0.00 -0.64 0.00 0.00 41.12 40.75 2dm3 n ASP 53 CO 0.00 0.00 0.00 -0.24 0.13 0.00 0.00 177.20 177.09 2dm3 n SER 54 N -2.54 0.23 0.13 -2.24 2.88 -1.26 -4.90 113.62 105.92 2dm3 n SER 54 Ca -0.00 0.32 -0.23 0.00 -1.33 0.00 0.00 58.87 57.63 2dm3 n SER 54 Cb 0.01 0.13 -0.15 0.00 -0.75 0.00 0.00 64.21 63.45 2dm3 n SER 54 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 2dm3 h ALA 55 N 0.00 -0.09 -2.36 -1.46 0.00 -1.89 -3.45 119.26 110.01 2dm3 h ALA 55 Ca 0.00 -0.84 -0.55 0.00 0.00 0.00 0.00 54.91 53.52 2dm3 h ALA 55 Cb 0.06 0.14 -0.02 0.00 0.00 0.00 0.00 17.79 17.96 2dm3 h ALA 55 CO 0.00 0.73 0.51 -1.01 0.00 0.00 0.00 179.25 179.48 2dm3 s HIS 56 N -2.70 3.51 -0.26 0.00 4.02 -1.26 -1.56 115.29 117.04 2dm3 s HIS 56 Ca -0.08 1.54 -0.00 0.00 1.02 0.00 0.00 55.06 57.53 2dm3 s HIS 56 Cb 0.05 -3.23 0.07 0.00 -1.02 0.00 0.00 32.58 28.45 2dm3 s HIS 56 CO 0.94 -0.46 0.01 0.21 1.02 0.00 0.00 174.74 176.46 2dm3 s LYS 57 N 1.53 1.19 -0.24 1.40 2.20 0.17 -3.35 119.74 122.64 2dm3 s LYS 57 Ca 0.52 -0.98 -0.14 0.00 -0.36 0.00 0.00 55.97 55.00 2dm3 s LYS 57 Cb -0.22 -2.41 -0.04 0.00 -1.51 0.00 0.00 37.83 33.65 2dm3 s LYS 57 CO 0.24 -0.74 0.34 -1.64 -0.36 0.00 0.00 175.35 173.19 2dm3 s MET 58 N 1.49 4.07 -0.05 4.03 -1.94 -1.26 -1.28 119.30 124.37 2dm3 s MET 58 Ca 0.01 0.02 -0.03 0.00 -1.71 0.00 0.00 55.69 53.98 2dm3 s MET 58 Cb -0.18 -3.60 -0.04 0.00 2.01 0.00 0.00 34.83 33.02 2dm3 s MET 58 CO -0.11 -0.15 0.11 -0.51 -0.01 0.00 0.00 175.02 174.35 2dm3 s LEU 59 N 1.68 4.12 -0.32 -0.03 1.43 -0.61 -4.98 118.68 119.96 2dm3 s LEU 59 Ca 0.15 0.29 0.02 0.00 -1.03 0.00 0.00 54.13 53.56 2dm3 s LEU 59 Cb -0.15 -2.25 0.09 0.00 0.03 0.00 0.00 46.19 43.91 2dm3 s LEU 59 CO 0.09 0.32 0.05 -0.69 0.23 0.00 0.00 176.35 176.35 2dm3 s VAL 60 N -1.14 1.77 0.64 -1.59 1.01 -1.26 -3.01 120.40 116.81 2dm3 s VAL 60 Ca 0.21 -1.92 -0.10 0.00 0.00 0.00 0.00 61.98 60.16 2dm3 s VAL 60 Cb -0.12 -2.27 -0.01 0.00 0.00 0.00 0.00 36.38 33.97 2dm3 s VAL 60 CO 0.11 -0.56 1.03 -0.13 0.00 0.00 0.00 175.10 175.55 2dm3 s ARG 61 N 1.18 3.22 -0.01 2.72 1.81 -1.03 -5.02 118.95 121.82 2dm3 s ARG 61 Ca 0.08 0.52 -0.01 0.00 -1.72 0.00 0.00 55.73 54.60 2dm3 s ARG 61 Cb -0.18 -2.10 -0.01 0.00 -0.45 0.00 0.00 34.95 32.21 2dm3 s ARG 61 CO -0.13 -0.75 0.25 0.93 -0.68 0.00 0.00 175.30 174.92 2dm3 h GLU 62 N -0.40 -0.05 -0.84 3.54 5.08 -2.00 -3.36 114.58 116.55 2dm3 h GLU 62 Ca -0.45 0.00 0.16 0.00 -1.00 0.00 0.00 59.36 58.07 2dm3 h GLU 62 Cb 1.22 0.01 -0.15 0.00 0.50 0.00 0.00 28.75 30.33 2dm3 h GLU 62 CO 0.63 -0.03 -0.25 0.09 -1.00 0.00 0.00 179.01 178.45 2dm3 n ASN 63 N -2.46 -0.38 0.00 1.42 3.02 -1.26 -4.73 115.26 110.87 2dm3 n ASN 63 Ca -0.01 1.45 0.00 0.00 -0.03 0.00 0.00 54.58 56.00 2dm3 n ASN 63 Cb 0.02 -0.40 0.00 0.00 -0.61 0.00 0.00 39.78 38.79 2dm3 n ASN 63 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2dm3 n GLY 64 N -1.49 -0.01 3.35 7.41 0.00 -1.26 -5.06 105.19 108.14 2dm3 n GLY 64 Ca 0.12 -0.01 -0.06 0.00 0.00 0.00 0.00 46.02 46.07 2dm3 n GLY 64 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2dm3 s VAL 65 N 0.00 -0.76 -0.11 1.61 1.01 -1.26 -4.17 120.40 116.71 2dm3 s VAL 65 Ca 0.00 0.10 -0.04 0.00 0.00 0.00 0.00 61.98 62.04 2dm3 s VAL 65 Cb 0.00 -0.78 -0.04 0.00 0.00 0.00 0.00 36.38 35.56 2dm3 s VAL 65 CO 0.00 0.04 0.05 -1.00 0.00 0.00 0.00 175.10 174.19 2dm3 s HIS 66 N 2.70 3.30 0.00 5.22 3.76 -1.20 -2.46 115.29 126.61 2dm3 s HIS 66 Ca -0.01 0.26 0.05 0.00 -0.15 0.00 0.00 55.06 55.21 2dm3 s HIS 66 Cb -0.12 -1.88 -0.01 0.00 1.11 0.00 0.00 32.58 31.67 2dm3 s HIS 66 CO -0.15 0.49 -0.15 -1.12 -0.85 0.00 0.00 174.74 172.96 2dm3 s SER 67 N -0.72 1.82 -0.40 1.40 0.01 -1.16 -2.94 113.70 111.72 2dm3 s SER 67 Ca 0.12 -0.33 0.03 0.00 1.31 0.00 0.00 55.95 57.09 2dm3 s SER 67 Cb -0.12 -0.18 0.11 0.00 0.21 0.00 0.00 66.02 66.04 2dm3 s SER 67 CO 0.02 0.16 0.12 -0.22 0.41 0.00 0.00 173.24 173.74 2dm3 s LEU 68 N -0.55 4.70 -0.25 2.44 2.96 -1.03 -1.58 118.68 125.36 2dm3 s LEU 68 Ca 0.05 -2.38 -0.13 0.00 -0.22 0.00 0.00 54.13 51.45 2dm3 s LEU 68 Cb -0.06 -1.65 -0.04 0.00 0.50 0.00 0.00 46.19 44.93 2dm3 s LEU 68 CO -0.00 -0.35 0.28 -0.63 -1.32 0.00 0.00 176.35 174.32 2dm3 s ILE 69 N 0.59 5.26 -0.20 6.68 1.01 -0.40 -3.20 121.20 130.94 2dm3 s ILE 69 Ca 0.12 0.40 -0.00 0.00 0.00 0.00 0.00 60.65 61.17 2dm3 s ILE 69 Cb -0.21 -3.61 0.02 0.00 0.01 0.00 0.00 42.46 38.67 2dm3 s ILE 69 CO -0.06 0.25 -0.14 -0.63 0.00 0.00 0.00 174.94 174.37 2dm3 s ILE 70 N 1.53 2.51 -0.29 2.92 1.01 0.28 0.46 121.20 129.61 2dm3 s ILE 70 Ca 0.12 -0.88 -0.15 0.00 0.00 0.00 0.00 60.65 59.74 2dm3 s ILE 70 Cb -0.15 -2.14 0.14 0.00 0.01 0.00 0.00 42.46 40.32 2dm3 s ILE 70 CO 0.08 0.43 0.87 -0.70 0.00 0.00 0.00 174.94 175.62 2dm3 s GLU 71 N 1.33 0.44 1.25 2.79 -6.30 -0.60 -1.51 118.70 116.10 2dm3 s GLU 71 Ca 0.04 0.92 -0.21 0.00 -2.50 0.00 0.00 54.97 53.22 2dm3 s GLU 71 Cb -0.14 0.36 0.31 0.00 0.00 0.00 0.00 34.13 34.66 2dm3 s GLU 71 CO -0.09 -0.12 1.11 -1.25 0.02 0.00 0.00 175.26 174.93 2dm3 s PRO 72 N 2.06 -1.65 0.14 4.30 0.04 -1.26 -4.35 135.00 134.27 2dm3 s PRO 72 Ca -0.06 -0.22 0.10 0.00 0.04 0.00 0.00 61.00 60.86 2dm3 s PRO 72 Cb -0.06 -1.56 -0.04 0.00 0.04 0.00 0.00 34.50 32.88 2dm3 s PRO 72 CO -0.17 -3.96 -0.22 0.08 0.04 0.00 0.00 177.00 172.76 2dm3 s VAL 73 N -3.02 2.55 0.11 -0.36 1.01 -1.20 -4.85 120.40 114.64 2dm3 s VAL 73 Ca 0.72 -1.70 0.05 0.00 0.00 0.00 0.00 61.98 61.06 2dm3 s VAL 73 Cb -0.07 -2.17 -0.04 0.00 0.00 0.00 0.00 36.38 34.11 2dm3 s VAL 73 CO 0.56 0.05 -0.14 0.42 0.00 0.00 0.00 175.10 175.99 2dm3 s THR 74 N -1.22 1.25 0.51 3.92 -4.23 -1.26 -1.18 115.64 113.42 2dm3 s THR 74 Ca 0.17 -1.63 0.41 0.00 -1.18 0.00 0.00 61.69 59.47 2dm3 s THR 74 Cb -0.10 -1.42 0.62 0.00 1.34 0.00 0.00 72.50 72.94 2dm3 s THR 74 CO 0.09 -0.39 1.60 0.77 -0.54 0.00 0.00 174.62 176.15 2dm3 h SER 75 N 3.68 0.10 -0.44 3.99 4.64 -1.97 0.88 113.55 124.43 2dm3 h SER 75 Ca -0.40 0.06 0.02 0.00 -0.47 0.00 0.00 61.79 61.00 2dm3 h SER 75 Cb 1.19 0.06 -0.03 0.00 -0.31 0.00 0.00 62.40 63.32 2dm3 h SER 75 CO 0.49 -0.10 0.27 0.03 -0.87 0.00 0.00 176.83 176.65 2dm3 h ARG 76 N 0.02 0.52 -1.73 4.77 3.08 -2.00 -1.92 114.38 117.12 2dm3 h ARG 76 Ca 0.87 -0.03 0.50 0.00 0.07 0.00 0.00 59.98 61.40 2dm3 h ARG 76 Cb 3.20 -0.12 -0.07 0.00 0.08 0.00 0.00 29.97 33.06 2dm3 h ARG 76 CO -0.20 0.35 1.24 0.22 -1.07 0.00 0.00 179.97 180.51 2dm3 h ASP 77 N 0.54 0.01 -2.85 7.04 3.58 0.40 -3.36 116.42 121.78 2dm3 h ASP 77 Ca 0.17 0.01 -0.57 0.00 0.42 0.00 0.00 57.03 57.06 2dm3 h ASP 77 Cb -0.01 0.01 -0.03 0.00 1.72 0.00 0.00 39.33 41.02 2dm3 h ASP 77 CO -0.07 -0.01 1.17 0.00 -2.88 0.00 0.00 179.24 177.46 2dm3 s ALA 78 N -4.91 3.06 0.00 -0.78 0.00 -0.73 -4.86 121.76 113.55 2dm3 s ALA 78 Ca -0.05 0.24 0.00 0.00 0.00 0.00 0.00 51.96 52.15 2dm3 s ALA 78 Cb 0.26 -3.94 0.00 0.00 0.00 0.00 0.00 23.12 19.44 2dm3 s ALA 78 CO 0.87 -2.32 0.00 0.41 0.00 0.00 0.00 175.76 174.72 2dm3 n GLY 79 N 5.06 1.04 3.19 0.00 0.00 -1.24 -5.02 105.19 108.22 2dm3 n GLY 79 Ca 0.20 -0.56 -0.38 0.00 0.00 0.00 0.00 46.02 45.27 2dm3 n GLY 79 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 2dm3 s ILE 80 N -1.97 3.70 -0.22 -0.61 -1.09 -1.26 -3.04 121.20 116.71 2dm3 s ILE 80 Ca 0.00 -1.70 -0.29 0.00 -2.23 0.00 0.00 60.65 56.44 2dm3 s ILE 80 Cb 0.00 -3.37 0.01 0.00 -1.58 0.00 0.00 42.46 37.52 2dm3 s ILE 80 CO 0.00 -0.56 1.01 -0.31 -1.23 0.00 0.00 174.94 173.85 2dm3 s TYR 81 N 1.28 3.35 -0.14 3.97 1.51 -1.12 -4.05 117.35 122.16 2dm3 s TYR 81 Ca 0.04 1.44 0.02 0.00 -1.01 0.00 0.00 57.07 57.57 2dm3 s TYR 81 Cb -0.23 -3.24 0.01 0.00 -0.11 0.00 0.00 41.96 38.40 2dm3 s TYR 81 CO -0.01 -0.45 -0.22 0.99 -1.11 0.00 0.00 175.55 174.76 2dm3 s THR 82 N 3.04 2.03 -0.04 -0.71 2.01 -0.98 -2.39 115.64 118.60 2dm3 s THR 82 Ca 0.43 -0.96 0.06 0.00 0.31 0.00 0.00 61.69 61.53 2dm3 s THR 82 Cb -0.15 -1.80 -0.02 0.00 0.01 0.00 0.00 72.50 70.54 2dm3 s THR 82 CO 0.07 0.54 -0.20 0.00 -0.69 0.00 0.00 174.62 174.35 2dm3 s ILE 84 N -0.67 1.67 -0.39 0.00 1.09 -1.21 -2.39 121.20 119.30 2dm3 s ILE 84 Ca 0.11 -1.58 -0.21 0.00 -1.10 0.00 0.00 60.65 57.87 2dm3 s ILE 84 Cb -0.10 -2.05 0.01 0.00 -1.06 0.00 0.00 42.46 39.26 2dm3 s ILE 84 CO -0.00 -0.32 0.65 0.00 -0.10 0.00 0.00 174.94 175.17 2dm3 s ALA 85 N 1.28 3.40 -0.28 9.38 0.00 -0.74 -3.29 121.76 131.52 2dm3 s ALA 85 Ca 0.01 -0.99 -0.02 0.00 0.00 0.00 0.00 51.96 50.96 2dm3 s ALA 85 Cb -0.19 -3.25 0.03 0.00 0.00 0.00 0.00 23.12 19.72 2dm3 s ALA 85 CO -0.10 -1.55 -0.02 0.99 0.00 0.00 0.00 175.76 175.08 2dm3 s THR 86 N 2.81 3.06 0.32 0.00 2.01 -1.12 -1.27 115.64 121.44 2dm3 s THR 86 Ca 0.24 -1.15 0.00 0.00 0.31 0.00 0.00 61.69 61.10 2dm3 s THR 86 Cb -0.14 -2.65 0.00 0.00 0.01 0.00 0.00 72.50 69.72 2dm3 s THR 86 CO 0.17 0.04 0.02 -0.46 -0.69 0.00 0.00 174.62 173.71 2dm3 n ASN 87 N 4.67 2.80 -0.34 3.53 6.94 -0.35 -3.66 115.26 128.86 2dm3 n ASN 87 Ca -0.15 -2.35 0.04 0.00 -0.02 0.00 0.00 54.58 52.10 2dm3 n ASN 87 Cb 0.45 0.20 0.19 0.00 -2.36 0.00 0.00 39.78 38.26 2dm3 n ASN 87 CO 0.00 0.00 0.00 -0.09 -1.03 0.00 0.00 177.26 176.14 2dm3 h ARG 88 N 0.00 0.95 0.43 -3.83 2.43 -1.83 -3.04 114.38 109.48 2dm3 h ARG 88 Ca -0.26 -0.06 -0.02 0.00 -0.81 0.00 0.00 59.98 58.84 2dm3 h ARG 88 Cb 0.79 -0.21 0.00 0.00 -0.42 0.00 0.00 29.97 30.13 2dm3 h ARG 88 CO 0.42 0.63 -0.20 0.00 -1.51 0.00 0.00 179.97 179.31 2dm3 h ALA 89 N 1.48 -1.12 -3.00 2.80 0.00 -1.82 -3.50 119.26 114.09 2dm3 h ALA 89 Ca 0.44 -0.13 0.00 0.00 0.00 0.00 0.00 54.91 55.22 2dm3 h ALA 89 Cb 0.33 0.22 0.00 0.00 0.00 0.00 0.00 17.79 18.34 2dm3 h ALA 89 CO -0.23 -1.08 0.00 0.41 0.00 0.00 0.00 179.25 178.36 2dm3 n GLY 90 N -1.19 2.65 3.54 0.00 0.00 -1.15 -4.96 105.19 104.09 2dm3 n GLY 90 Ca -0.07 0.11 -0.15 0.00 0.00 0.00 0.00 46.02 45.91 2dm3 n GLY 90 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 2dm3 s GLN 91 N 3.82 0.89 0.22 1.61 0.74 -1.26 -1.21 119.66 124.47 2dm3 s GLN 91 Ca 0.00 0.26 -0.01 0.00 0.05 0.00 0.00 55.36 55.66 2dm3 s GLN 91 Cb 0.00 0.42 -0.04 0.00 1.10 0.00 0.00 33.01 34.50 2dm3 s GLN 91 CO 0.00 -0.27 0.17 -0.80 -0.55 0.00 0.00 175.29 173.84 2dm3 s ASN 92 N -1.07 0.28 0.07 6.67 -0.87 -0.40 -4.87 114.94 114.76 2dm3 s ASN 92 Ca -0.07 -1.40 -0.12 0.00 -1.57 0.00 0.00 52.86 49.70 2dm3 s ASN 92 Cb -0.00 0.41 0.01 0.00 -0.02 0.00 0.00 41.25 41.65 2dm3 s ASN 92 CO 0.07 -0.88 0.26 -0.94 -2.57 0.00 0.00 177.10 173.03 2dm3 s SER 93 N -3.17 -0.02 -0.28 -1.22 1.04 -1.26 -1.79 113.70 107.00 2dm3 s SER 93 Ca 0.38 -0.42 -0.20 0.00 0.48 0.00 0.00 55.95 56.19 2dm3 s SER 93 Cb 0.06 0.36 0.08 0.00 0.10 0.00 0.00 66.02 66.63 2dm3 s SER 93 CO 0.13 -0.69 0.75 0.72 0.98 0.00 0.00 173.24 175.13 2dm3 s PHE 94 N -3.29 -0.89 0.32 5.02 -0.12 -1.01 -5.00 117.98 113.01 2dm3 s PHE 94 Ca 0.00 1.92 0.08 0.00 -0.05 0.00 0.00 56.93 58.89 2dm3 s PHE 94 Cb 0.02 0.47 -0.04 0.00 -0.63 0.00 0.00 43.02 42.84 2dm3 s PHE 94 CO -0.08 -0.44 0.13 -1.54 -0.05 0.00 0.00 175.22 173.25 2dm3 s SER 95 N 1.08 4.78 0.15 1.98 1.04 -1.26 -2.38 113.70 119.09 2dm3 s SER 95 Ca -0.06 -0.68 -0.18 0.00 0.48 0.00 0.00 55.95 55.51 2dm3 s SER 95 Cb -0.05 -0.82 0.04 0.00 0.10 0.00 0.00 66.02 65.29 2dm3 s SER 95 CO -0.11 -0.23 0.48 -1.48 0.98 0.00 0.00 173.24 172.88 2dm3 s LEU 96 N -3.83 0.08 0.02 2.42 0.05 -1.01 -4.99 118.68 111.42 2dm3 s LEU 96 Ca 0.36 -0.28 0.04 0.00 0.05 0.00 0.00 54.13 54.31 2dm3 s LEU 96 Cb -0.04 2.10 -0.03 0.00 -2.05 0.00 0.00 46.19 46.17 2dm3 s LEU 96 CO 0.23 -0.93 -0.09 -0.70 -0.55 0.00 0.00 176.35 174.30 2dm3 s GLU 97 N -3.81 2.42 -0.20 1.48 2.12 -1.20 -2.79 118.70 116.72 2dm3 s GLU 97 Ca 0.04 -0.80 -0.04 0.00 0.36 0.00 0.00 54.97 54.53 2dm3 s GLU 97 Cb 0.00 -2.42 0.07 0.00 0.26 0.00 0.00 34.13 32.04 2dm3 s GLU 97 CO -0.10 0.58 0.08 -1.17 -0.54 0.00 0.00 175.26 174.11 2dm3 s LEU 98 N -1.48 0.74 0.10 2.70 2.96 -1.17 -3.23 118.68 119.30 2dm3 s LEU 98 Ca 0.17 -0.82 -0.24 0.00 -0.22 0.00 0.00 54.13 53.02 2dm3 s LEU 98 Cb -0.11 -0.40 -0.07 0.00 0.50 0.00 0.00 46.19 46.11 2dm3 s LEU 98 CO 0.08 -0.35 0.73 -0.69 -1.32 0.00 0.00 176.35 174.80 2dm3 s VAL 99 N 2.02 4.57 -0.10 1.68 1.01 0.11 -3.59 120.40 126.09 2dm3 s VAL 99 Ca 0.02 1.59 -0.01 0.00 0.00 0.00 0.00 61.98 63.58 2dm3 s VAL 99 Cb -0.16 -4.09 0.03 0.00 0.00 0.00 0.00 36.38 32.16 2dm3 s VAL 99 CO -0.13 0.47 -0.05 -0.69 0.00 0.00 0.00 175.10 174.70 2dm3 s VAL 100 N -0.73 0.79 -0.23 2.92 1.01 -1.26 -1.60 120.40 121.30 2dm3 s VAL 100 Ca 0.35 -0.16 -0.21 0.00 0.00 0.00 0.00 61.98 61.96 2dm3 s VAL 100 Cb -0.21 -0.87 -0.02 0.00 0.00 0.00 0.00 36.38 35.27 2dm3 s VAL 100 CO 0.24 0.31 0.66 0.00 0.00 0.00 0.00 175.10 176.31 2dm3 s ALA 101 N 1.80 3.58 0.60 5.51 0.00 -0.77 -4.86 121.76 127.64 2dm3 s ALA 101 Ca 0.05 -0.31 -0.17 0.00 0.00 0.00 0.00 51.96 51.52 2dm3 s ALA 101 Cb -0.13 -3.05 -0.03 0.00 0.00 0.00 0.00 23.12 19.92 2dm3 s ALA 101 CO -0.07 -0.71 1.12 0.00 0.00 0.00 0.00 175.76 176.10 2dm3 s ALA 102 N 2.29 2.58 0.54 0.00 0.00 -1.26 -0.44 121.76 125.46 2dm3 s ALA 102 Ca 0.29 0.69 0.27 0.00 0.00 0.00 0.00 51.96 53.21 2dm3 s ALA 102 Cb -0.16 -3.34 1.44 0.00 0.00 0.00 0.00 23.12 21.06 2dm3 s ALA 102 CO 0.09 -1.03 1.97 1.57 0.00 0.00 0.00 175.76 178.36 2dm3 h LYS 103 N 0.60 0.00 -6.65 0.00 5.09 -1.96 -3.43 116.57 110.23 2dm3 h LYS 103 Ca -0.48 0.00 -0.58 0.00 0.09 0.00 0.00 60.65 59.67 2dm3 h LYS 103 Cb 1.26 0.00 0.13 0.00 0.10 0.00 0.00 32.23 33.72 2dm3 h LYS 103 CO 0.55 0.00 0.16 -0.85 -2.09 0.00 0.00 179.45 177.22 2dm3 n GLU 104 N -4.26 1.34 -2.67 0.07 0.28 -1.26 -4.91 120.64 109.22 2dm3 n GLU 104 Ca 0.11 0.48 -0.43 0.00 -0.16 0.00 0.00 57.16 57.16 2dm3 n GLU 104 Cb 0.68 -2.04 -0.02 0.00 1.43 0.00 0.00 31.44 31.48 2dm3 n GLU 104 CO 0.00 0.00 0.00 0.45 -0.16 0.00 0.00 177.13 177.42 2dm3 s SER 105 N -0.75 7.20 -0.07 -1.84 0.15 -1.26 -4.88 113.70 112.24 2dm3 s SER 105 Ca 0.63 1.49 -0.26 0.00 0.70 0.00 0.00 55.95 58.51 2dm3 s SER 105 Cb -0.55 -2.55 0.06 0.00 -1.71 0.00 0.00 66.02 61.26 2dm3 s SER 105 CO 0.57 -0.52 0.59 -0.83 1.20 0.00 0.00 173.24 174.24 2dm3 s GLY 106 N 1.14 -0.47 0.99 9.45 0.00 -1.26 -4.98 107.32 112.19 2dm3 s GLY 106 Ca 0.47 1.16 -0.12 0.00 0.00 0.00 0.00 44.72 46.22 2dm3 s GLY 106 CO 0.14 0.85 1.09 2.56 0.00 0.00 0.00 173.10 177.74 2dm3 s PRO 107 N -1.00 0.49 -1.75 2.90 0.04 -1.26 -1.47 135.00 132.95 2dm3 s PRO 107 Ca -0.10 0.55 -0.18 0.00 0.04 0.00 0.00 61.00 61.30 2dm3 s PRO 107 Cb -0.02 -1.74 0.17 0.00 0.04 0.00 0.00 34.50 32.95 2dm3 s PRO 107 CO 0.07 -2.70 0.65 0.43 0.04 0.00 0.00 177.00 175.49 2dm3 n SER 108 N -4.16 -2.32 -2.54 6.66 7.64 -1.26 0.87 113.62 118.51 2dm3 n SER 108 Ca 0.05 -1.12 -0.16 0.00 1.01 0.00 0.00 58.87 58.66 2dm3 n SER 108 Cb 0.57 -2.27 0.05 0.00 -1.01 0.00 0.00 64.21 61.55 2dm3 n SER 108 CO 0.00 0.00 0.00 -0.24 -3.01 0.00 0.00 175.04 171.79 2dm3 n SER 109 N -2.62 -4.91 0.00 6.43 2.88 -1.25 -5.19 113.62 108.97 2dm3 n SER 109 Ca 0.04 -0.35 0.00 0.00 -1.33 0.00 0.00 58.87 57.23 2dm3 n SER 109 Cb 0.50 -3.50 0.00 0.00 -0.75 0.00 0.00 64.21 60.46 2dm3 n SER 109 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42