#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 4.84 -1.06 1.61 0.01 -1.26 -4.87 113.70 112.97 2dm3 s SER 2 Ca 0.00 -0.14 -0.23 0.00 1.31 0.00 0.00 55.95 56.89 2dm3 s SER 2 Cb 0.00 -2.55 -0.06 0.00 0.21 0.00 0.00 66.02 63.62 2dm3 s SER 2 CO 0.00 -2.92 1.92 -0.44 0.41 0.00 0.00 173.24 172.21 2dm3 s SER 3 N 9.04 5.19 0.00 2.44 0.01 -1.26 -4.73 113.70 124.39 2dm3 s SER 3 Ca 0.77 -1.25 0.00 0.00 1.31 0.00 0.00 55.95 56.77 2dm3 s SER 3 Cb -0.10 -2.58 0.00 0.00 0.21 0.00 0.00 66.02 63.55 2dm3 s SER 3 CO 0.08 -2.82 0.00 0.61 0.41 0.00 0.00 173.24 171.52 2dm3 n GLY 4 N 6.29 1.96 2.36 3.44 0.00 -1.26 -4.89 105.19 113.08 2dm3 n GLY 4 Ca 0.43 -1.92 -0.26 0.00 0.00 0.00 0.00 46.02 44.26 2dm3 n GLY 4 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 2dm3 n SER 5 N 0.00 6.70 -4.31 1.61 7.64 -1.26 -4.82 113.62 119.18 2dm3 n SER 5 Ca 0.00 -3.29 -0.45 0.00 1.01 0.00 0.00 58.87 56.14 2dm3 n SER 5 Cb 0.00 -1.15 -0.02 0.00 -1.01 0.00 0.00 64.21 62.04 2dm3 n SER 5 CO 0.00 0.00 0.00 -0.44 -3.01 0.00 0.00 175.04 171.59 2dm3 s SER 6 N -0.05 6.85 0.00 6.43 0.01 -1.26 -4.96 113.70 120.72 2dm3 s SER 6 Ca 0.51 -3.08 0.00 0.00 1.31 0.00 0.00 55.95 54.69 2dm3 s SER 6 Cb 0.36 -2.18 0.00 0.00 0.21 0.00 0.00 66.02 64.42 2dm3 s SER 6 CO -0.17 -0.44 0.00 0.61 0.41 0.00 0.00 173.24 173.66 2dm3 n GLY 7 N 3.40 1.90 3.20 3.44 0.00 -1.25 -4.87 105.19 111.00 2dm3 n GLY 7 Ca 0.18 -2.00 -0.12 0.00 0.00 0.00 0.00 46.02 44.08 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 -2.33 1.05 0.33 1.61 0.08 -1.21 -4.87 117.98 112.64 2dm3 s PHE 8 Ca 0.00 -0.99 -0.28 0.00 0.12 0.00 0.00 56.93 55.78 2dm3 s PHE 8 Cb 0.00 -0.60 -0.10 0.00 -0.57 0.00 0.00 43.02 41.75 2dm3 s PHE 8 CO 0.00 -0.20 1.23 0.50 -0.10 0.00 0.00 175.22 176.65 2dm3 s ARG 9 N -3.89 4.39 -0.24 0.44 3.52 -1.26 -3.91 118.95 118.00 2dm3 s ARG 9 Ca 0.19 2.05 -0.29 0.00 -0.13 0.00 0.00 55.73 57.55 2dm3 s ARG 9 Cb 0.06 -3.05 -0.02 0.00 -1.56 0.00 0.00 34.95 30.38 2dm3 s ARG 9 CO 0.00 -0.10 1.62 -1.25 -0.81 0.00 0.00 175.30 174.76 2dm3 s PRO 10 N -1.77 3.75 -0.06 5.12 0.04 -1.26 -4.58 135.00 136.23 2dm3 s PRO 10 Ca 0.49 1.61 -0.03 0.00 0.04 0.00 0.00 61.00 63.11 2dm3 s PRO 10 Cb -0.36 -4.05 0.04 0.00 0.04 0.00 0.00 34.50 30.17 2dm3 s PRO 10 CO 0.48 -1.35 0.08 -1.58 0.04 0.00 0.00 177.00 174.67 2dm3 s HIS 11 N 5.36 0.02 -0.45 0.56 2.46 -1.15 -4.39 115.29 117.69 2dm3 s HIS 11 Ca 0.72 0.27 -0.28 0.00 0.47 0.00 0.00 55.06 56.24 2dm3 s HIS 11 Cb -0.24 -0.46 -0.02 0.00 -0.13 0.00 0.00 32.58 31.73 2dm3 s HIS 11 CO 0.30 -0.24 1.85 -0.06 -2.47 0.00 0.00 174.74 174.11 2dm3 s PHE 12 N 2.19 1.72 0.06 3.88 0.40 -1.26 -2.44 117.98 122.54 2dm3 s PHE 12 Ca 0.04 0.75 -0.24 0.00 -0.60 0.00 0.00 56.93 56.88 2dm3 s PHE 12 Cb -0.12 -4.08 -0.16 0.00 0.51 0.00 0.00 43.02 39.16 2dm3 s PHE 12 CO -0.04 -2.66 1.62 -0.07 0.70 0.00 0.00 175.22 174.77 2dm3 h LEU 13 N 15.05 -0.08 -8.24 -0.37 -0.00 -0.69 -3.42 115.31 117.56 2dm3 h LEU 13 Ca -0.30 -0.10 -0.67 0.00 -0.00 0.00 0.00 57.88 56.82 2dm3 h LEU 13 Cb 1.17 0.02 -0.32 0.00 -0.00 0.00 0.00 40.66 41.53 2dm3 h LEU 13 CO 1.11 0.04 -0.82 -1.10 -0.00 0.00 0.00 178.44 177.67 2dm3 s GLN 14 N -5.74 3.13 0.04 1.13 -0.21 -1.17 -4.96 119.66 111.89 2dm3 s GLN 14 Ca -0.14 -0.78 0.05 0.00 0.02 0.00 0.00 55.36 54.52 2dm3 s GLN 14 Cb 0.05 -2.63 -0.02 0.00 1.00 0.00 0.00 33.01 31.40 2dm3 s GLN 14 CO 0.65 -0.10 -0.16 0.00 -2.12 0.00 0.00 175.29 173.56 2dm3 s ALA 15 N 1.08 1.33 1.00 6.09 0.00 -1.26 -1.14 121.76 128.86 2dm3 s ALA 15 Ca -0.00 -0.88 0.00 0.00 0.00 0.00 0.00 51.96 51.07 2dm3 s ALA 15 Cb -0.14 -0.23 0.00 0.00 0.00 0.00 0.00 23.12 22.75 2dm3 s ALA 15 CO -0.05 0.27 0.00 -0.35 0.00 0.00 0.00 175.76 175.62 2dm3 n PRO 16 N 1.90 -0.34 0.00 0.00 -0.04 -1.26 -5.05 135.00 130.22 2dm3 n PRO 16 Ca -0.18 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.28 2dm3 n PRO 16 Cb 0.54 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 34.00 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 2.43 3.95 3.59 0.55 0.00 -1.26 -5.00 105.19 109.45 2dm3 n GLY 17 Ca 0.00 -0.39 -0.42 0.00 0.00 0.00 0.00 46.02 45.21 2dm3 n GLY 17 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 2dm3 s ASP 18 N 1.83 6.43 0.25 1.61 1.47 -1.25 -4.09 116.67 122.92 2dm3 s ASP 18 Ca 0.00 0.38 0.12 0.00 1.18 0.00 0.00 52.55 54.22 2dm3 s ASP 18 Cb 0.00 -2.55 -0.05 0.00 -0.34 0.00 0.00 42.92 39.98 2dm3 s ASP 18 CO 0.00 -1.44 -0.21 -0.76 0.68 0.00 0.00 175.17 173.44 2dm3 s LEU 19 N 5.07 2.56 -0.09 2.11 1.02 -1.20 -5.00 118.68 123.16 2dm3 s LEU 19 Ca 0.49 -0.96 0.02 0.00 0.02 0.00 0.00 54.13 53.71 2dm3 s LEU 19 Cb -0.09 -1.15 0.01 0.00 0.02 0.00 0.00 46.19 44.98 2dm3 s LEU 19 CO 0.29 0.07 -0.15 -0.89 0.02 0.00 0.00 176.35 175.69 2dm3 s THR 20 N -2.22 1.39 -0.10 5.49 2.01 -1.26 -0.09 115.64 120.87 2dm3 s THR 20 Ca 0.27 -0.60 -0.01 0.00 0.31 0.00 0.00 61.69 61.66 2dm3 s THR 20 Cb -0.06 -1.26 0.03 0.00 0.01 0.00 0.00 72.50 71.22 2dm3 s THR 20 CO 0.13 0.42 -0.00 -0.69 -0.69 0.00 0.00 174.62 173.79 2dm3 s VAL 21 N 0.82 0.47 0.07 3.82 1.01 -0.30 -4.99 120.40 121.30 2dm3 s VAL 21 Ca -0.11 -0.03 -0.31 0.00 0.00 0.00 0.00 61.98 61.53 2dm3 s VAL 21 Cb -0.16 -0.67 -0.09 0.00 0.00 0.00 0.00 36.38 35.47 2dm3 s VAL 21 CO 0.02 0.20 1.72 -1.58 0.00 0.00 0.00 175.10 175.45 2dm3 s GLN 22 N 1.93 4.18 0.23 2.72 0.74 -1.26 -3.18 119.66 125.01 2dm3 s GLN 22 Ca 0.04 2.41 -0.19 0.00 0.05 0.00 0.00 55.36 57.66 2dm3 s GLN 22 Cb -0.13 -3.67 -0.13 0.00 1.10 0.00 0.00 33.01 30.18 2dm3 s GLN 22 CO -0.06 -0.79 0.25 -1.91 -0.55 0.00 0.00 175.29 172.23 2dm3 n GLU 23 N 5.88 0.00 -1.72 1.67 2.13 0.93 -1.90 120.64 127.62 2dm3 n GLU 23 Ca 0.17 0.00 -0.06 0.00 0.66 0.00 0.00 57.16 57.93 2dm3 n GLU 23 Cb 0.40 -0.78 -0.01 0.00 0.27 0.00 0.00 31.44 31.31 2dm3 n GLU 23 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 2dm3 n GLY 24 N 1.69 0.42 3.62 8.31 0.00 0.47 -4.58 105.19 115.12 2dm3 n GLY 24 Ca 0.12 -0.71 -0.28 0.00 0.00 0.00 0.00 46.02 45.15 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 -3.55 1.97 -0.06 1.61 -0.14 -0.80 -4.76 119.74 114.01 2dm3 s LYS 25 Ca 0.00 -2.14 -0.27 0.00 -1.36 0.00 0.00 55.97 52.20 2dm3 s LYS 25 Cb 0.00 -1.50 -0.03 0.00 -1.68 0.00 0.00 37.83 34.62 2dm3 s LYS 25 CO 0.00 -0.14 0.86 -1.17 -0.76 0.00 0.00 175.35 174.14 2dm3 s LEU 26 N -3.71 4.31 -0.14 3.17 1.98 -1.26 -3.55 118.68 119.48 2dm3 s LEU 26 Ca 0.29 1.41 0.03 0.00 -2.89 0.00 0.00 54.13 52.97 2dm3 s LEU 26 Cb 0.08 -3.35 0.01 0.00 0.66 0.00 0.00 46.19 43.59 2dm3 s LEU 26 CO 0.15 -0.24 -0.22 0.00 -1.89 0.00 0.00 176.35 174.15 2dm3 s ARG 28 N 0.80 0.38 -0.06 0.00 3.52 -1.26 -0.59 118.95 121.73 2dm3 s ARG 28 Ca -0.07 -0.13 0.03 0.00 -0.13 0.00 0.00 55.73 55.43 2dm3 s ARG 28 Cb -0.16 -0.39 0.00 0.00 -1.56 0.00 0.00 34.95 32.85 2dm3 s ARG 28 CO -0.02 0.06 -0.16 -1.64 -0.81 0.00 0.00 175.30 172.73 2dm3 s MET 29 N 0.10 2.00 -0.15 5.12 -1.94 -1.08 -5.01 119.30 118.34 2dm3 s MET 29 Ca -0.01 -0.57 -0.01 0.00 -1.71 0.00 0.00 55.69 53.39 2dm3 s MET 29 Cb -0.04 -1.63 -0.02 0.00 2.01 0.00 0.00 34.83 35.15 2dm3 s MET 29 CO -0.00 0.13 -0.10 -0.51 -0.01 0.00 0.00 175.02 174.53 2dm3 s ASP 30 N 0.38 4.17 -0.11 3.03 1.01 -1.26 -3.06 116.67 120.83 2dm3 s ASP 30 Ca -0.12 -0.31 -0.06 0.00 0.71 0.00 0.00 52.55 52.78 2dm3 s ASP 30 Cb -0.15 -1.66 0.05 0.00 1.01 0.00 0.00 42.92 42.17 2dm3 s ASP 30 CO 0.04 0.14 0.26 0.00 0.21 0.00 0.00 175.17 175.82 2dm3 s LYS 32 N 1.18 3.19 -0.04 0.00 2.20 -0.29 -2.86 119.74 123.11 2dm3 s LYS 32 Ca -0.09 -0.39 0.01 0.00 -0.36 0.00 0.00 55.97 55.15 2dm3 s LYS 32 Cb -0.10 -2.88 0.02 0.00 -1.51 0.00 0.00 37.83 33.36 2dm3 s LYS 32 CO -0.08 0.62 -0.06 0.54 -0.36 0.00 0.00 175.35 176.01 2dm3 s VAL 33 N -0.65 0.66 0.01 4.02 0.11 -1.24 0.11 120.40 123.42 2dm3 s VAL 33 Ca 0.11 -0.21 -0.01 0.00 -2.93 0.00 0.00 61.98 58.93 2dm3 s VAL 33 Cb -0.12 -0.65 -0.04 0.00 -1.53 0.00 0.00 36.38 34.05 2dm3 s VAL 33 CO 0.02 0.24 0.16 -0.55 -3.33 0.00 0.00 175.10 171.65 2dm3 s SER 34 N 0.76 6.18 0.00 3.54 0.15 -1.02 -4.81 113.70 118.50 2dm3 s SER 34 Ca -0.11 0.27 0.00 0.00 0.70 0.00 0.00 55.95 56.81 2dm3 s SER 34 Cb -0.14 -1.89 0.00 0.00 -1.71 0.00 0.00 66.02 62.28 2dm3 s SER 34 CO 0.01 0.24 0.00 0.61 1.20 0.00 0.00 173.24 175.30 2dm3 n GLY 35 N 0.84 3.49 2.87 9.45 0.00 -1.26 -2.95 105.19 117.63 2dm3 n GLY 35 Ca -0.10 -0.77 -0.15 0.00 0.00 0.00 0.00 46.02 44.99 2dm3 n GLY 35 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 2dm3 s LEU 36 N 0.00 0.31 0.00 0.99 1.02 -1.25 -3.85 118.68 115.89 2dm3 s LEU 36 Ca 0.00 0.31 -0.17 0.00 0.02 0.00 0.00 54.13 54.29 2dm3 s LEU 36 Cb 0.00 0.31 0.25 0.00 0.02 0.00 0.00 46.19 46.77 2dm3 s LEU 36 CO 0.00 -0.20 0.89 -0.81 0.02 0.00 0.00 176.35 176.25 2dm3 n PRO 37 N 4.79 -2.76 -1.61 1.29 -0.04 -1.26 -3.35 135.00 132.06 2dm3 n PRO 37 Ca -0.15 -1.42 -0.57 0.00 -0.04 0.00 0.00 63.50 61.32 2dm3 n PRO 37 Cb 0.51 -1.33 -0.07 0.00 -0.04 0.00 0.00 33.50 32.56 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 -4.42 0.07 -2.17 0.52 -1.04 -1.25 -4.69 114.28 101.29 2dm3 n THR 38 Ca 0.12 -0.01 -0.42 0.00 -2.04 0.00 0.00 64.05 61.70 2dm3 n THR 38 Cb 0.48 -0.67 -0.03 0.00 -1.82 0.00 0.00 70.33 68.29 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 1.32 4.25 -0.60 -2.82 0.04 -1.26 -4.89 135.00 131.04 2dm3 s PRO 39 Ca 0.91 2.02 -0.27 0.00 0.04 0.00 0.00 61.00 63.71 2dm3 s PRO 39 Cb -1.12 -3.66 0.03 0.00 0.04 0.00 0.00 34.50 29.80 2dm3 s PRO 39 CO 0.57 -0.65 1.13 -0.51 0.04 0.00 0.00 177.00 177.58 2dm3 s ASP 40 N 2.20 6.37 0.12 6.66 1.01 -0.42 -4.79 116.67 127.81 2dm3 s ASP 40 Ca 0.66 -0.13 0.03 0.00 0.71 0.00 0.00 52.55 53.82 2dm3 s ASP 40 Cb -0.32 -2.52 -0.04 0.00 1.01 0.00 0.00 42.92 41.06 2dm3 s ASP 40 CO 0.27 -1.46 0.14 -1.48 0.21 0.00 0.00 175.17 172.85 2dm3 s LEU 41 N 4.74 3.92 -0.05 1.23 2.34 -1.26 -0.77 118.68 128.83 2dm3 s LEU 41 Ca 0.38 -0.01 -0.01 0.00 0.06 0.00 0.00 54.13 54.55 2dm3 s LEU 41 Cb -0.09 -2.55 0.03 0.00 -0.56 0.00 0.00 46.19 43.01 2dm3 s LEU 41 CO 0.22 0.12 0.00 -0.94 -1.06 0.00 0.00 176.35 174.69 2dm3 s SER 42 N -2.78 1.10 0.36 1.48 1.04 -1.10 -4.93 113.70 108.86 2dm3 s SER 42 Ca 0.31 -0.05 -0.26 0.00 0.48 0.00 0.00 55.95 56.43 2dm3 s SER 42 Cb -0.11 -0.34 -0.09 0.00 0.10 0.00 0.00 66.02 65.58 2dm3 s SER 42 CO 0.24 -0.16 1.14 0.26 0.98 0.00 0.00 173.24 175.70 2dm3 s TRP 43 N 1.58 3.25 -0.04 5.02 0.52 -1.26 -2.55 118.94 125.46 2dm3 s TRP 43 Ca -0.02 1.60 -0.02 0.00 0.02 0.00 0.00 56.10 57.69 2dm3 s TRP 43 Cb -0.13 -3.33 0.03 0.00 -1.15 0.00 0.00 33.47 28.89 2dm3 s TRP 43 CO -0.03 -1.00 0.07 -0.65 0.02 0.00 0.00 176.95 175.36 2dm3 s GLN 44 N -2.05 -0.04 -0.02 4.98 -1.52 0.18 -2.72 119.66 118.48 2dm3 s GLN 44 Ca 0.53 0.34 0.05 0.00 -1.95 0.00 0.00 55.36 54.34 2dm3 s GLN 44 Cb -0.30 -0.37 -0.03 0.00 -0.22 0.00 0.00 33.01 32.09 2dm3 s GLN 44 CO 0.38 -0.26 -0.17 -1.17 -0.25 0.00 0.00 175.29 173.82 2dm3 s LEU 45 N 1.76 2.60 -0.71 2.90 2.96 0.20 -0.27 118.68 128.12 2dm3 s LEU 45 Ca -0.01 -0.31 -0.02 0.00 -0.22 0.00 0.00 54.13 53.57 2dm3 s LEU 45 Cb -0.12 -1.52 0.02 0.00 0.50 0.00 0.00 46.19 45.07 2dm3 s LEU 45 CO -0.04 0.31 0.08 -0.90 -1.32 0.00 0.00 176.35 174.49 2dm3 n ASP 46 N 2.07 -2.74 -0.64 3.68 5.68 -1.25 0.12 116.55 123.48 2dm3 n ASP 46 Ca -0.17 0.19 -0.06 0.00 -0.50 0.00 0.00 54.79 54.26 2dm3 n ASP 46 Cb 0.52 -2.37 -0.00 0.00 -1.14 0.00 0.00 41.12 38.12 2dm3 n ASP 46 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 2dm3 n GLY 47 N -0.75 0.18 2.99 6.12 0.00 -1.26 -5.04 105.19 107.44 2dm3 n GLY 47 Ca -0.07 -0.66 -0.09 0.00 0.00 0.00 0.00 46.02 45.20 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 -4.16 0.34 -0.53 1.61 1.02 0.33 -5.10 119.74 113.24 2dm3 s LYS 48 Ca 0.00 -0.65 -0.27 0.00 0.02 0.00 0.00 55.97 55.07 2dm3 s LYS 48 Cb 0.00 0.10 -0.02 0.00 -0.52 0.00 0.00 37.83 37.39 2dm3 s LYS 48 CO 0.00 -0.05 1.81 -1.25 -0.92 0.00 0.00 175.35 174.95 2dm3 s PRO 49 N -1.60 2.86 0.29 -1.68 0.04 -1.26 0.61 135.00 134.26 2dm3 s PRO 49 Ca -0.14 0.82 -0.29 0.00 0.04 0.00 0.00 61.00 61.42 2dm3 s PRO 49 Cb -0.09 -4.32 -0.09 0.00 0.04 0.00 0.00 34.50 30.04 2dm3 s PRO 49 CO -0.01 -2.45 1.10 0.54 0.04 0.00 0.00 177.00 176.21 2dm3 s VAL 50 N 8.32 3.50 0.07 -0.36 0.11 -1.10 -4.92 120.40 126.02 2dm3 s VAL 50 Ca 0.70 1.48 0.10 0.00 -2.93 0.00 0.00 61.98 61.32 2dm3 s VAL 50 Cb -0.15 -3.93 -0.03 0.00 -1.53 0.00 0.00 36.38 30.74 2dm3 s VAL 50 CO 0.24 0.33 -0.26 -0.13 -3.33 0.00 0.00 175.10 171.95 2dm3 s ARG 51 N -1.53 1.65 0.06 1.54 1.81 -1.26 -4.75 118.95 116.47 2dm3 s ARG 51 Ca 0.46 -1.19 -0.31 0.00 -1.72 0.00 0.00 55.73 52.97 2dm3 s ARG 51 Cb -0.31 -1.93 -0.07 0.00 -0.45 0.00 0.00 34.95 32.19 2dm3 s ARG 51 CO 0.40 0.49 1.40 -1.25 -0.68 0.00 0.00 175.30 175.65 2dm3 s PRO 52 N -1.51 4.31 0.43 3.54 0.04 -1.26 -4.86 135.00 135.67 2dm3 s PRO 52 Ca 0.12 2.03 0.03 0.00 0.04 0.00 0.00 61.00 63.22 2dm3 s PRO 52 Cb -0.10 -3.40 -0.01 0.00 0.04 0.00 0.00 34.50 31.03 2dm3 s PRO 52 CO 0.03 -0.50 0.10 -3.47 0.04 0.00 0.00 177.00 173.21 2dm3 n ASP 53 N 4.60 1.83 -0.51 6.66 2.03 0.49 -4.93 116.55 126.72 2dm3 n ASP 53 Ca 0.12 -3.14 0.43 0.00 0.52 0.00 0.00 54.79 52.72 2dm3 n ASP 53 Cb 0.43 0.83 0.75 0.00 -0.72 0.00 0.00 41.12 42.40 2dm3 n ASP 53 CO 0.00 0.00 0.00 -1.28 -1.92 0.00 0.00 177.20 174.00 2dm3 h SER 54 N 1.48 0.08 0.00 1.67 0.87 -1.97 -2.01 113.55 113.67 2dm3 h SER 54 Ca -0.34 0.04 -0.26 0.00 -1.23 0.00 0.00 61.79 60.00 2dm3 h SER 54 Cb 1.21 0.03 -0.04 0.00 -0.44 0.00 0.00 62.40 63.16 2dm3 h SER 54 CO 0.55 -0.04 -1.75 0.00 -0.53 0.00 0.00 176.83 175.06 2dm3 n ALA 55 N -2.76 0.99 -2.57 6.23 0.00 -1.26 -4.88 120.51 116.25 2dm3 n ALA 55 Ca 0.36 -0.88 -0.43 0.00 0.00 0.00 0.00 53.44 52.49 2dm3 n ALA 55 Cb 1.60 0.01 -0.02 0.00 0.00 0.00 0.00 19.45 21.03 2dm3 n ALA 55 CO 0.00 0.00 0.00 -1.01 0.00 0.00 0.00 177.50 176.49 2dm3 s HIS 56 N -2.59 2.91 -0.05 0.00 3.76 -0.76 -2.85 115.29 115.71 2dm3 s HIS 56 Ca -0.33 0.94 0.06 0.00 -0.15 0.00 0.00 55.06 55.58 2dm3 s HIS 56 Cb 0.09 -4.04 -0.01 0.00 1.11 0.00 0.00 32.58 29.74 2dm3 s HIS 56 CO 0.46 -1.18 -0.23 -1.59 -0.85 0.00 0.00 174.74 171.35 2dm3 s LYS 57 N 4.11 2.25 -0.25 1.40 -2.85 -0.04 0.18 119.74 124.55 2dm3 s LYS 57 Ca 0.49 -0.83 -0.05 0.00 -1.00 0.00 0.00 55.97 54.58 2dm3 s LYS 57 Cb -0.11 -1.97 -0.00 0.00 -2.06 0.00 0.00 37.83 33.69 2dm3 s LYS 57 CO 0.24 0.38 0.00 -1.64 0.10 0.00 0.00 175.35 174.43 2dm3 s MET 58 N -0.21 3.25 -0.09 1.78 -1.94 -1.26 -1.23 119.30 119.59 2dm3 s MET 58 Ca -0.01 -0.73 -0.09 0.00 -1.71 0.00 0.00 55.69 53.15 2dm3 s MET 58 Cb -0.12 -3.15 -0.04 0.00 2.01 0.00 0.00 34.83 33.52 2dm3 s MET 58 CO 0.02 -0.30 0.21 -0.51 -0.01 0.00 0.00 175.02 174.44 2dm3 s LEU 59 N 1.48 4.41 -0.23 -0.03 1.02 -0.75 -4.98 118.68 119.59 2dm3 s LEU 59 Ca 0.04 0.59 -0.01 0.00 0.02 0.00 0.00 54.13 54.77 2dm3 s LEU 59 Cb -0.16 -2.21 0.07 0.00 0.02 0.00 0.00 46.19 43.92 2dm3 s LEU 59 CO -0.01 0.38 0.02 -0.69 0.02 0.00 0.00 176.35 176.07 2dm3 s VAL 60 N -1.00 0.91 0.24 -1.59 1.01 -1.26 -1.96 120.40 116.75 2dm3 s VAL 60 Ca 0.17 -0.94 -0.30 0.00 0.00 0.00 0.00 61.98 60.91 2dm3 s VAL 60 Cb -0.13 -1.40 -0.09 0.00 0.00 0.00 0.00 36.38 34.76 2dm3 s VAL 60 CO 0.06 -0.27 0.93 -0.13 0.00 0.00 0.00 175.10 175.69 2dm3 s ARG 61 N 1.66 4.84 0.14 2.72 3.00 -0.23 -4.96 118.95 126.12 2dm3 s ARG 61 Ca -0.00 1.47 -0.29 0.00 0.00 0.00 0.00 55.73 56.91 2dm3 s ARG 61 Cb -0.18 -3.26 -0.05 0.00 0.00 0.00 0.00 34.95 31.46 2dm3 s ARG 61 CO -0.11 0.52 1.58 1.49 0.00 0.00 0.00 175.30 178.77 2dm3 h GLU 62 N 4.13 -0.44 -0.92 3.54 4.57 -2.00 -1.30 114.58 122.16 2dm3 h GLU 62 Ca -0.45 0.03 0.21 0.00 -1.18 0.00 0.00 59.36 57.97 2dm3 h GLU 62 Cb 1.20 0.10 -0.17 0.00 -0.16 0.00 0.00 28.75 29.72 2dm3 h GLU 62 CO 0.68 -0.30 -0.12 0.09 -1.18 0.00 0.00 179.01 178.18 2dm3 n ASN 63 N -5.43 -0.24 0.00 1.04 4.13 -1.26 -4.74 115.26 108.77 2dm3 n ASN 63 Ca -0.03 1.57 0.00 0.00 1.68 0.00 0.00 54.58 57.80 2dm3 n ASN 63 Cb 0.36 -0.52 0.00 0.00 -1.54 0.00 0.00 39.78 38.08 2dm3 n ASN 63 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 2dm3 n GLY 64 N -1.53 0.18 2.78 7.41 0.00 -0.49 -5.08 105.19 108.46 2dm3 n GLY 64 Ca 0.18 -0.16 -0.19 0.00 0.00 0.00 0.00 46.02 45.85 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 0.19 0.22 1.61 1.01 -1.20 -3.60 120.40 118.63 2dm3 s VAL 65 Ca 0.00 0.15 0.05 0.00 0.00 0.00 0.00 61.98 62.18 2dm3 s VAL 65 Cb 0.00 -0.33 -0.03 0.00 0.00 0.00 0.00 36.38 36.02 2dm3 s VAL 65 CO 0.00 0.18 0.31 -1.00 0.00 0.00 0.00 175.10 174.60 2dm3 s HIS 66 N 1.46 3.39 -0.26 5.22 3.76 -1.14 -1.07 115.29 126.66 2dm3 s HIS 66 Ca -0.03 -0.01 -0.05 0.00 -0.15 0.00 0.00 55.06 54.81 2dm3 s HIS 66 Cb -0.13 -1.56 0.14 0.00 1.11 0.00 0.00 32.58 32.14 2dm3 s HIS 66 CO -0.03 0.47 0.53 -1.12 -0.85 0.00 0.00 174.74 173.74 2dm3 s SER 67 N -3.80 -0.73 -0.47 1.40 0.01 -0.83 -2.91 113.70 106.37 2dm3 s SER 67 Ca 0.34 0.98 -0.22 0.00 1.31 0.00 0.00 55.95 58.35 2dm3 s SER 67 Cb -0.09 1.81 0.03 0.00 0.21 0.00 0.00 66.02 67.98 2dm3 s SER 67 CO 0.28 -0.25 0.74 -0.22 0.41 0.00 0.00 173.24 174.20 2dm3 s LEU 68 N 2.75 4.42 -0.07 2.44 2.96 -1.17 -1.82 118.68 128.19 2dm3 s LEU 68 Ca 0.06 -0.33 -0.02 0.00 -0.22 0.00 0.00 54.13 53.62 2dm3 s LEU 68 Cb -0.14 -2.79 -0.04 0.00 0.50 0.00 0.00 46.19 43.73 2dm3 s LEU 68 CO -0.17 -0.91 0.03 -0.63 -1.32 0.00 0.00 176.35 173.35 2dm3 s ILE 69 N 3.13 4.52 -0.05 6.68 1.01 -0.37 -2.63 121.20 133.48 2dm3 s ILE 69 Ca 0.25 -0.25 -0.01 0.00 0.00 0.00 0.00 60.65 60.65 2dm3 s ILE 69 Cb -0.14 -2.95 0.03 0.00 0.01 0.00 0.00 42.46 39.41 2dm3 s ILE 69 CO 0.19 0.54 0.00 -0.63 0.00 0.00 0.00 174.94 175.05 2dm3 s ILE 70 N -0.97 0.26 -0.29 2.92 1.01 0.24 -0.86 121.20 123.51 2dm3 s ILE 70 Ca 0.16 0.12 -0.13 0.00 0.00 0.00 0.00 60.65 60.80 2dm3 s ILE 70 Cb -0.12 -0.40 0.12 0.00 0.01 0.00 0.00 42.46 42.07 2dm3 s ILE 70 CO 0.05 0.21 0.74 -0.70 0.00 0.00 0.00 174.94 175.24 2dm3 s GLU 71 N 1.55 0.57 0.00 2.79 -6.30 -1.13 -1.73 118.70 114.45 2dm3 s GLU 71 Ca -0.02 1.21 0.00 0.00 -2.50 0.00 0.00 54.97 53.66 2dm3 s GLU 71 Cb -0.13 0.48 0.00 0.00 0.00 0.00 0.00 34.13 34.48 2dm3 s GLU 71 CO -0.03 -0.16 0.00 -0.35 0.02 0.00 0.00 175.26 174.74 2dm3 n PRO 72 N 4.81 -0.06 -4.42 4.30 -0.04 -1.26 -4.41 135.00 133.91 2dm3 n PRO 72 Ca -0.15 0.00 -0.22 0.00 -0.04 0.00 0.00 63.50 63.09 2dm3 n PRO 72 Cb 0.54 0.00 -0.16 0.00 -0.04 0.00 0.00 33.50 33.84 2dm3 n PRO 72 CO 0.00 0.00 0.00 0.08 -0.04 0.00 0.00 175.50 175.54 2dm3 s VAL 73 N -0.52 0.86 0.18 0.52 1.01 -1.23 -4.91 120.40 116.31 2dm3 s VAL 73 Ca 0.00 -0.36 0.09 0.00 0.00 0.00 0.00 61.98 61.70 2dm3 s VAL 73 Cb 0.00 -0.79 -0.04 0.00 0.00 0.00 0.00 36.38 35.55 2dm3 s VAL 73 CO 0.00 0.28 -0.07 0.42 0.00 0.00 0.00 175.10 175.73 2dm3 s THR 74 N 0.45 3.32 0.34 3.92 -4.23 -1.26 -0.40 115.64 117.78 2dm3 s THR 74 Ca -0.08 -1.61 0.21 0.00 -1.18 0.00 0.00 61.69 59.02 2dm3 s THR 74 Cb -0.12 -2.65 0.21 0.00 1.34 0.00 0.00 72.50 71.28 2dm3 s THR 74 CO 0.01 -0.12 1.58 0.28 -0.54 0.00 0.00 174.62 175.84 2dm3 h SER 75 N 2.83 0.00 0.18 3.99 0.02 -1.95 0.35 113.55 118.97 2dm3 h SER 75 Ca -0.47 0.00 -0.19 0.00 -0.84 0.00 0.00 61.79 60.30 2dm3 h SER 75 Cb 1.21 0.00 -0.00 0.00 0.14 0.00 0.00 62.40 63.74 2dm3 h SER 75 CO 0.55 0.00 -0.71 0.03 -1.14 0.00 0.00 176.83 175.56 2dm3 h ARG 76 N 0.00 0.47 0.00 3.45 3.08 -1.98 -2.94 114.38 116.45 2dm3 h ARG 76 Ca 0.00 -0.37 0.00 0.00 0.07 0.00 0.00 59.98 59.68 2dm3 h ARG 76 Cb 0.68 0.07 0.00 0.00 0.08 0.00 0.00 29.97 30.80 2dm3 h ARG 76 CO 0.00 1.00 0.06 -0.25 -1.07 0.00 0.00 179.97 179.71 2dm3 n ASP 77 N -3.86 0.43 -4.64 7.04 8.00 0.12 -4.52 116.55 119.12 2dm3 n ASP 77 Ca -0.05 0.68 -0.43 0.00 0.71 0.00 0.00 54.79 55.70 2dm3 n ASP 77 Cb 0.70 -0.72 -0.02 0.00 -0.02 0.00 0.00 41.12 41.06 2dm3 n ASP 77 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 2dm3 s ALA 78 N -3.41 3.44 0.00 2.24 0.00 -1.11 -4.87 121.76 118.06 2dm3 s ALA 78 Ca -0.02 0.24 0.00 0.00 0.00 0.00 0.00 51.96 52.18 2dm3 s ALA 78 Cb 0.05 -3.74 0.00 0.00 0.00 0.00 0.00 23.12 19.43 2dm3 s ALA 78 CO 0.15 -1.61 0.00 0.41 0.00 0.00 0.00 175.76 174.71 2dm3 n GLY 79 N 4.14 -0.72 3.32 0.00 0.00 -1.24 -5.05 105.19 105.64 2dm3 n GLY 79 Ca 0.15 -0.42 -0.35 0.00 0.00 0.00 0.00 46.02 45.40 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 -3.79 3.48 -0.54 -0.61 -1.09 -1.26 -3.20 121.20 114.19 2dm3 s ILE 80 Ca 0.00 -0.52 -0.19 0.00 -2.23 0.00 0.00 60.65 57.70 2dm3 s ILE 80 Cb 0.00 -2.63 0.07 0.00 -1.58 0.00 0.00 42.46 38.33 2dm3 s ILE 80 CO 0.00 0.36 0.67 -0.31 -1.23 0.00 0.00 174.94 174.43 2dm3 s TYR 81 N 1.48 3.01 -0.21 3.97 2.02 -1.19 -3.79 117.35 122.65 2dm3 s TYR 81 Ca 0.05 -0.68 -0.11 0.00 -0.37 0.00 0.00 57.07 55.96 2dm3 s TYR 81 Cb -0.15 -3.75 -0.05 0.00 -0.40 0.00 0.00 41.96 37.61 2dm3 s TYR 81 CO -0.02 -1.16 0.20 0.99 -1.57 0.00 0.00 175.55 173.99 2dm3 s THR 82 N 2.73 5.35 0.08 -0.71 2.01 0.63 -3.66 115.64 122.08 2dm3 s THR 82 Ca 0.14 0.30 0.09 0.00 0.31 0.00 0.00 61.69 62.54 2dm3 s THR 82 Cb -0.21 -3.54 -0.03 0.00 0.01 0.00 0.00 72.50 68.73 2dm3 s THR 82 CO 0.10 0.38 -0.24 0.00 -0.69 0.00 0.00 174.62 174.17 2dm3 s ILE 84 N -0.96 1.46 -0.47 0.00 1.09 -1.06 -2.52 121.20 118.75 2dm3 s ILE 84 Ca 0.14 -1.89 -0.23 0.00 -1.10 0.00 0.00 60.65 57.57 2dm3 s ILE 84 Cb -0.10 -2.09 0.03 0.00 -1.06 0.00 0.00 42.46 39.24 2dm3 s ILE 84 CO 0.05 -0.67 0.80 0.00 -0.10 0.00 0.00 174.94 175.02 2dm3 s ALA 85 N 1.20 3.28 -0.19 9.38 0.00 0.24 -2.73 121.76 132.94 2dm3 s ALA 85 Ca 0.11 -1.11 -0.02 0.00 0.00 0.00 0.00 51.96 50.95 2dm3 s ALA 85 Cb -0.19 -3.51 -0.00 0.00 0.00 0.00 0.00 23.12 19.42 2dm3 s ALA 85 CO -0.16 -2.01 -0.10 0.99 0.00 0.00 0.00 175.76 174.48 2dm3 s THR 86 N 3.35 3.02 0.33 0.00 2.01 0.05 -0.12 115.64 124.28 2dm3 s THR 86 Ca 0.29 -0.63 0.00 0.00 0.31 0.00 0.00 61.69 61.66 2dm3 s THR 86 Cb -0.13 -2.33 0.00 0.00 0.01 0.00 0.00 72.50 70.05 2dm3 s THR 86 CO 0.21 0.47 0.02 -3.20 -0.69 0.00 0.00 174.62 171.43 2dm3 n ASN 87 N 4.48 2.87 0.21 3.53 5.15 0.15 -1.31 115.26 130.34 2dm3 n ASN 87 Ca -0.19 -2.43 0.05 0.00 -0.60 0.00 0.00 54.58 51.41 2dm3 n ASN 87 Cb 0.51 0.21 0.46 0.00 -0.53 0.00 0.00 39.78 40.44 2dm3 n ASN 87 CO 0.00 0.00 0.00 -0.09 1.40 0.00 0.00 177.26 178.57 2dm3 h ARG 88 N 0.00 0.00 0.00 1.20 9.65 -1.84 -3.13 114.38 120.27 2dm3 h ARG 88 Ca -0.27 0.00 -0.00 0.00 -1.10 0.00 0.00 59.98 58.61 2dm3 h ARG 88 Cb 0.83 0.00 0.00 0.00 -1.39 0.00 0.00 29.97 29.41 2dm3 h ARG 88 CO 0.45 0.27 -0.00 0.00 2.80 0.00 0.00 179.97 183.49 2dm3 h ALA 89 N 1.73 -0.01 -3.00 2.80 0.00 -1.83 -3.47 119.26 115.48 2dm3 h ALA 89 Ca -0.00 -0.43 0.00 0.00 0.00 0.00 0.00 54.91 54.48 2dm3 h ALA 89 Cb 0.52 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.31 2dm3 h ALA 89 CO 0.04 -0.06 0.00 0.41 0.00 0.00 0.00 179.25 179.64 2dm3 n GLY 90 N 1.30 2.92 3.45 0.00 0.00 -1.18 -4.87 105.19 106.81 2dm3 n GLY 90 Ca -0.09 -0.11 -0.12 0.00 0.00 0.00 0.00 46.02 45.70 2dm3 n GLY 90 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 2dm3 s GLN 91 N 4.77 1.15 0.26 1.61 1.03 -1.26 0.32 119.66 127.55 2dm3 s GLN 91 Ca 0.00 -0.34 -0.21 0.00 0.04 0.00 0.00 55.36 54.85 2dm3 s GLN 91 Cb 0.00 0.53 0.04 0.00 0.03 0.00 0.00 33.01 33.61 2dm3 s GLN 91 CO 0.00 -0.49 0.81 1.21 -2.54 0.00 0.00 175.29 174.28 2dm3 s ASN 92 N -2.47 -0.18 0.18 12.60 2.47 0.83 -4.87 114.94 123.50 2dm3 s ASN 92 Ca 0.00 -0.66 -0.13 0.00 0.42 0.00 0.00 52.86 52.49 2dm3 s ASN 92 Cb -0.01 0.68 0.01 0.00 -1.45 0.00 0.00 41.25 40.48 2dm3 s ASN 92 CO -0.09 -1.28 0.39 -0.55 -3.72 0.00 0.00 177.10 171.85 2dm3 s SER 93 N -2.98 -0.09 -0.04 -4.21 0.15 -1.26 0.81 113.70 106.07 2dm3 s SER 93 Ca 0.13 -0.69 -0.10 0.00 0.70 0.00 0.00 55.95 55.99 2dm3 s SER 93 Cb -0.05 0.50 0.02 0.00 -1.71 0.00 0.00 66.02 64.78 2dm3 s SER 93 CO 0.07 -0.96 0.24 0.72 1.20 0.00 0.00 173.24 174.50 2dm3 s PHE 94 N -3.92 -0.16 0.09 3.44 -0.71 -1.05 -4.99 117.98 110.68 2dm3 s PHE 94 Ca 0.13 0.32 0.06 0.00 -1.04 0.00 0.00 56.93 56.41 2dm3 s PHE 94 Cb 0.01 0.05 -0.04 0.00 -1.21 0.00 0.00 43.02 41.84 2dm3 s PHE 94 CO -0.01 -0.25 -0.08 -1.54 -1.34 0.00 0.00 175.22 171.99 2dm3 s SER 95 N -0.73 4.51 0.11 1.98 1.04 -1.26 -2.85 113.70 116.50 2dm3 s SER 95 Ca -0.08 -0.33 -0.11 0.00 0.48 0.00 0.00 55.95 55.91 2dm3 s SER 95 Cb -0.04 -0.92 0.01 0.00 0.10 0.00 0.00 66.02 65.17 2dm3 s SER 95 CO 0.02 0.19 0.27 -1.48 0.98 0.00 0.00 173.24 173.22 2dm3 s LEU 96 N -2.11 1.03 0.08 2.42 0.05 -1.24 -5.01 118.68 113.91 2dm3 s LEU 96 Ca 0.21 -0.58 0.10 0.00 0.05 0.00 0.00 54.13 53.91 2dm3 s LEU 96 Cb -0.11 1.32 -0.03 0.00 -2.05 0.00 0.00 46.19 45.31 2dm3 s LEU 96 CO 0.14 -0.80 -0.25 -0.70 -0.55 0.00 0.00 176.35 174.19 2dm3 s GLU 97 N -3.86 1.68 -0.06 1.48 2.56 -1.26 -3.14 118.70 116.11 2dm3 s GLU 97 Ca 0.06 -1.19 -0.02 0.00 0.00 0.00 0.00 54.97 53.81 2dm3 s GLU 97 Cb 0.04 -1.99 0.03 0.00 2.00 0.00 0.00 34.13 34.21 2dm3 s GLU 97 CO -0.10 0.49 0.06 -1.17 -0.56 0.00 0.00 175.26 173.99 2dm3 s LEU 98 N -1.67 0.17 -0.00 2.70 2.96 -1.19 -3.26 118.68 118.39 2dm3 s LEU 98 Ca 0.14 -0.01 -0.13 0.00 -0.22 0.00 0.00 54.13 53.91 2dm3 s LEU 98 Cb -0.10 -0.15 -0.05 0.00 0.50 0.00 0.00 46.19 46.38 2dm3 s LEU 98 CO 0.05 -0.26 0.36 -0.69 -1.32 0.00 0.00 176.35 174.49 2dm3 s VAL 99 N 2.16 5.12 -0.06 1.68 1.01 0.87 -3.69 120.40 127.49 2dm3 s VAL 99 Ca 0.05 0.66 -0.00 0.00 0.00 0.00 0.00 61.98 62.69 2dm3 s VAL 99 Cb -0.13 -3.65 0.02 0.00 0.00 0.00 0.00 36.38 32.63 2dm3 s VAL 99 CO -0.04 0.53 -0.02 -0.69 0.00 0.00 0.00 175.10 174.88 2dm3 s VAL 100 N -1.13 0.48 -0.26 2.92 1.01 -1.26 -1.14 120.40 121.02 2dm3 s VAL 100 Ca 0.24 -0.02 -0.13 0.00 0.00 0.00 0.00 61.98 62.07 2dm3 s VAL 100 Cb -0.15 -0.57 -0.04 0.00 0.00 0.00 0.00 36.38 35.61 2dm3 s VAL 100 CO 0.13 0.25 0.28 0.00 0.00 0.00 0.00 175.10 175.76 2dm3 s ALA 101 N 1.43 3.56 0.79 5.51 0.00 -1.19 -4.85 121.76 127.01 2dm3 s ALA 101 Ca -0.03 -0.88 -0.17 0.00 0.00 0.00 0.00 51.96 50.88 2dm3 s ALA 101 Cb -0.13 -2.57 -0.13 0.00 0.00 0.00 0.00 23.12 20.29 2dm3 s ALA 101 CO -0.03 -0.50 -0.35 0.00 0.00 0.00 0.00 175.76 174.88 2dm3 n ALA 102 N 4.97 -4.04 -0.03 0.00 0.00 -1.26 -0.05 120.51 120.10 2dm3 n ALA 102 Ca -0.11 -0.40 -0.11 0.00 0.00 0.00 0.00 53.44 52.81 2dm3 n ALA 102 Cb 0.51 -1.35 -0.06 0.00 0.00 0.00 0.00 19.45 18.55 2dm3 n ALA 102 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 177.50 177.28 2dm3 h LYS 103 N -0.60 0.20 -5.83 0.00 3.64 -1.91 -3.41 116.57 108.66 2dm3 h LYS 103 Ca -0.43 -0.04 -0.68 0.00 -1.27 0.00 0.00 60.65 58.23 2dm3 h LYS 103 Cb 1.36 -0.03 -0.26 0.00 -0.41 0.00 0.00 32.23 32.89 2dm3 h LYS 103 CO 0.33 0.34 -0.78 -1.21 -2.27 0.00 0.00 179.45 175.86 2dm3 s GLU 104 N -5.37 2.91 -0.05 1.90 0.41 -1.26 -5.01 118.70 112.23 2dm3 s GLU 104 Ca -0.14 -0.72 -0.14 0.00 -0.41 0.00 0.00 54.97 53.56 2dm3 s GLU 104 Cb 0.06 -2.47 -0.05 0.00 -1.78 0.00 0.00 34.13 29.89 2dm3 s GLU 104 CO 0.70 0.41 0.38 -1.12 -0.49 0.00 0.00 175.26 175.14 2dm3 s SER 105 N -0.17 6.71 0.00 -0.19 0.01 -1.26 -4.77 113.70 114.02 2dm3 s SER 105 Ca -0.01 0.84 0.00 0.00 1.31 0.00 0.00 55.95 58.10 2dm3 s SER 105 Cb -0.13 -2.23 0.00 0.00 0.21 0.00 0.00 66.02 63.86 2dm3 s SER 105 CO 0.03 0.26 0.00 0.61 0.41 0.00 0.00 173.24 174.55 2dm3 n GLY 106 N 2.25 4.41 3.57 3.44 0.00 -1.26 -4.89 105.19 112.71 2dm3 n GLY 106 Ca -0.13 -0.97 -0.27 0.00 0.00 0.00 0.00 46.02 44.64 2dm3 n GLY 106 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2dm3 s PRO 107 N -3.45 2.53 -0.76 1.61 0.04 -1.26 -3.44 135.00 130.27 2dm3 s PRO 107 Ca 0.00 -0.66 -0.02 0.00 0.04 0.00 0.00 61.00 60.36 2dm3 s PRO 107 Cb 0.00 -5.14 0.00 0.00 0.04 0.00 0.00 34.50 29.40 2dm3 s PRO 107 CO 0.00 -3.63 0.65 0.45 0.04 0.00 0.00 177.00 174.50 2dm3 n SER 108 N 14.15 -3.01 -0.09 6.66 2.88 -1.26 -4.98 113.62 127.97 2dm3 n SER 108 Ca 0.42 -0.36 -0.13 0.00 -1.33 0.00 0.00 58.87 57.48 2dm3 n SER 108 Cb 0.47 -3.28 -0.05 0.00 -0.75 0.00 0.00 64.21 60.60 2dm3 n SER 108 CO 0.00 0.00 0.00 -0.24 -1.23 0.00 0.00 175.04 173.57 2dm3 n SER 109 N -1.89 1.87 0.00 -3.46 2.88 -1.22 -5.24 113.62 106.55 2dm3 n SER 109 Ca -0.11 0.48 0.00 0.00 -1.33 0.00 0.00 58.87 57.91 2dm3 n SER 109 Cb 0.58 -0.85 0.00 0.00 -0.75 0.00 0.00 64.21 63.19 2dm3 n SER 109 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42