#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2dm3 n SER 2 N 0.00 -4.75 -4.84 1.61 2.88 -1.26 -4.99 113.62 102.27 2dm3 n SER 2 Ca 0.00 -0.48 -0.38 0.00 -1.33 0.00 0.00 58.87 56.69 2dm3 n SER 2 Cb 0.00 -4.38 -0.06 0.00 -0.75 0.00 0.00 64.21 59.01 2dm3 n SER 2 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 2dm3 s SER 3 N -3.51 6.70 0.00 -3.46 0.01 -1.26 -5.03 113.70 107.15 2dm3 s SER 3 Ca 0.37 0.83 0.00 0.00 1.31 0.00 0.00 55.95 58.46 2dm3 s SER 3 Cb -0.16 -2.21 0.00 0.00 0.21 0.00 0.00 66.02 63.86 2dm3 s SER 3 CO 0.62 0.32 0.00 0.61 0.41 0.00 0.00 173.24 175.21 2dm3 n GLY 4 N 1.97 4.19 2.69 3.44 0.00 -1.26 -4.98 105.19 111.24 2dm3 n GLY 4 Ca -0.15 -1.20 -0.36 0.00 0.00 0.00 0.00 46.02 44.31 2dm3 n GLY 4 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 2dm3 n SER 5 N 0.00 6.79 -4.32 1.61 3.41 -1.26 -4.95 113.62 114.90 2dm3 n SER 5 Ca 0.00 -3.80 -0.39 0.00 -0.26 0.00 0.00 58.87 54.42 2dm3 n SER 5 Cb 0.00 -0.88 -0.12 0.00 -0.26 0.00 0.00 64.21 62.95 2dm3 n SER 5 CO 0.00 0.00 0.00 -0.55 -0.16 0.00 0.00 175.04 174.33 2dm3 s SER 6 N -1.87 5.54 0.08 4.04 0.15 -1.26 -4.97 113.70 115.41 2dm3 s SER 6 Ca 0.53 -1.11 0.00 0.00 0.70 0.00 0.00 55.95 56.06 2dm3 s SER 6 Cb 0.44 -1.95 0.00 0.00 -1.71 0.00 0.00 66.02 62.80 2dm3 s SER 6 CO -0.29 -0.38 0.00 0.61 1.20 0.00 0.00 173.24 174.39 2dm3 n GLY 7 N 4.91 -3.03 2.92 9.45 0.00 -1.26 -5.05 105.19 113.12 2dm3 n GLY 7 Ca -0.12 -1.20 -0.14 0.00 0.00 0.00 0.00 46.02 44.56 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 -3.61 0.25 0.34 1.61 0.08 -1.25 -4.86 117.98 110.54 2dm3 s PHE 8 Ca 0.00 -0.08 -0.28 0.00 0.12 0.00 0.00 56.93 56.69 2dm3 s PHE 8 Cb 0.00 -0.16 -0.12 0.00 -0.57 0.00 0.00 43.02 42.16 2dm3 s PHE 8 CO 0.00 -0.02 1.28 -2.13 -0.10 0.00 0.00 175.22 174.26 2dm3 n ARG 9 N 2.89 2.10 -2.06 0.44 0.63 -1.26 -3.77 116.66 115.63 2dm3 n ARG 9 Ca -0.13 0.73 -0.40 0.00 -0.92 0.00 0.00 57.85 57.13 2dm3 n ARG 9 Cb 0.59 -2.31 -0.03 0.00 0.45 0.00 0.00 32.46 31.16 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 -1.81 2.90 -0.10 -0.14 0.04 -1.26 -4.50 135.00 130.13 2dm3 s PRO 10 Ca 0.56 0.85 -0.01 0.00 0.04 0.00 0.00 61.00 62.45 2dm3 s PRO 10 Cb -0.58 -4.31 0.03 0.00 0.04 0.00 0.00 34.50 29.68 2dm3 s PRO 10 CO 0.62 -2.40 -0.06 -1.58 0.04 0.00 0.00 177.00 173.62 2dm3 s HIS 11 N 8.18 1.32 -0.48 0.56 2.46 -1.18 -4.41 115.29 121.73 2dm3 s HIS 11 Ca 0.70 -0.62 -0.28 0.00 0.47 0.00 0.00 55.06 55.33 2dm3 s HIS 11 Cb -0.15 -1.15 -0.01 0.00 -0.13 0.00 0.00 32.58 31.14 2dm3 s HIS 11 CO 0.25 -0.48 1.71 -0.06 -2.47 0.00 0.00 174.74 173.70 2dm3 s PHE 12 N 1.76 1.90 0.11 3.88 0.08 -1.26 -2.20 117.98 122.25 2dm3 s PHE 12 Ca 0.05 0.67 -0.14 0.00 0.12 0.00 0.00 56.93 57.62 2dm3 s PHE 12 Cb -0.12 -4.18 -0.06 0.00 -0.57 0.00 0.00 43.02 38.09 2dm3 s PHE 12 CO -0.08 -2.44 1.47 -0.07 -0.10 0.00 0.00 175.22 174.01 2dm3 h LEU 13 N 14.41 0.75 -7.58 -0.37 3.38 0.25 -3.42 115.31 122.73 2dm3 h LEU 13 Ca -0.29 -0.42 -0.55 0.00 0.09 0.00 0.00 57.88 56.71 2dm3 h LEU 13 Cb 1.15 -0.21 -0.38 0.00 0.09 0.00 0.00 40.66 41.31 2dm3 h LEU 13 CO 1.13 1.01 -0.79 -1.58 0.09 0.00 0.00 178.44 178.30 2dm3 s GLN 14 N -4.57 1.35 0.05 1.13 0.74 -0.97 -4.97 119.66 112.43 2dm3 s GLN 14 Ca -0.12 -0.52 0.06 0.00 0.05 0.00 0.00 55.36 54.83 2dm3 s GLN 14 Cb 0.09 -2.02 -0.03 0.00 1.10 0.00 0.00 33.01 32.16 2dm3 s GLN 14 CO 0.82 -0.46 -0.17 0.00 -0.55 0.00 0.00 175.29 174.93 2dm3 s ALA 15 N 1.65 1.45 1.14 1.58 0.00 -1.26 -0.72 121.76 125.60 2dm3 s ALA 15 Ca 0.00 -0.99 -0.12 0.00 0.00 0.00 0.00 51.96 50.86 2dm3 s ALA 15 Cb -0.16 -0.23 0.17 0.00 0.00 0.00 0.00 23.12 22.91 2dm3 s ALA 15 CO -0.08 0.29 0.61 -0.35 0.00 0.00 0.00 175.76 176.24 2dm3 n PRO 16 N 1.67 -2.22 0.00 0.00 -0.04 -1.26 -5.08 135.00 128.07 2dm3 n PRO 16 Ca -0.18 -0.98 0.00 0.00 -0.04 0.00 0.00 63.50 62.30 2dm3 n PRO 16 Cb 0.54 -0.92 0.00 0.00 -0.04 0.00 0.00 33.50 33.08 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 -1.59 3.79 3.39 0.55 0.00 -1.26 -4.91 105.19 105.17 2dm3 n GLY 17 Ca 0.08 -0.35 -0.44 0.00 0.00 0.00 0.00 46.02 45.31 2dm3 n GLY 17 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2dm3 s ASP 18 N 1.27 6.18 0.37 1.61 1.01 -1.24 -2.51 116.67 123.35 2dm3 s ASP 18 Ca 0.00 -1.27 0.08 0.00 0.71 0.00 0.00 52.55 52.07 2dm3 s ASP 18 Cb 0.00 -2.23 -0.03 0.00 1.01 0.00 0.00 42.92 41.67 2dm3 s ASP 18 CO 0.00 -0.79 0.27 -0.76 0.21 0.00 0.00 175.17 174.10 2dm3 s LEU 19 N 2.04 3.41 -0.02 1.23 1.43 -1.12 -4.97 118.68 120.69 2dm3 s LEU 19 Ca 0.08 -0.69 0.02 0.00 -1.03 0.00 0.00 54.13 52.51 2dm3 s LEU 19 Cb -0.23 -1.99 0.01 0.00 0.03 0.00 0.00 46.19 44.01 2dm3 s LEU 19 CO 0.08 -0.45 -0.06 -0.89 0.23 0.00 0.00 176.35 175.26 2dm3 s THR 20 N -2.41 0.56 -0.19 5.49 2.01 -1.26 -0.29 115.64 119.55 2dm3 s THR 20 Ca 0.42 -0.23 -0.06 0.00 0.31 0.00 0.00 61.69 62.13 2dm3 s THR 20 Cb -0.03 -0.52 0.09 0.00 0.01 0.00 0.00 72.50 72.05 2dm3 s THR 20 CO 0.26 0.19 0.39 -0.69 -0.69 0.00 0.00 174.62 174.07 2dm3 s VAL 21 N 0.30 -0.60 0.36 3.82 1.01 -0.54 -4.99 120.40 119.75 2dm3 s VAL 21 Ca -0.04 0.17 -0.28 0.00 0.00 0.00 0.00 61.98 61.83 2dm3 s VAL 21 Cb -0.08 -0.64 -0.11 0.00 0.00 0.00 0.00 36.38 35.55 2dm3 s VAL 21 CO 0.00 0.06 1.45 -1.58 0.00 0.00 0.00 175.10 175.03 2dm3 s GLN 22 N 2.57 4.17 -0.13 2.72 0.74 -1.26 -3.28 119.66 125.19 2dm3 s GLN 22 Ca -0.00 2.48 -0.37 0.00 0.05 0.00 0.00 55.36 57.52 2dm3 s GLN 22 Cb -0.12 -3.00 -0.14 0.00 1.10 0.00 0.00 33.01 30.85 2dm3 s GLN 22 CO -0.12 -0.45 1.71 -1.91 -0.55 0.00 0.00 175.29 173.97 2dm3 n GLU 23 N 0.63 1.54 -0.12 1.67 2.13 0.10 -1.12 120.64 125.48 2dm3 n GLU 23 Ca 0.01 0.56 0.00 0.00 0.66 0.00 0.00 57.16 58.39 2dm3 n GLU 23 Cb 0.40 -2.30 0.00 0.00 0.27 0.00 0.00 31.44 29.81 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 3.94 0.94 3.82 8.31 0.00 -0.12 -4.14 105.19 117.94 2dm3 n GLY 24 Ca 0.23 -0.04 -0.24 0.00 0.00 0.00 0.00 46.02 45.98 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 -0.70 2.35 0.03 1.61 -0.14 -0.28 -4.68 119.74 117.94 2dm3 s LYS 25 Ca 0.00 -1.76 -0.27 0.00 -1.36 0.00 0.00 55.97 52.58 2dm3 s LYS 25 Cb 0.00 -2.14 -0.05 0.00 -1.68 0.00 0.00 37.83 33.96 2dm3 s LYS 25 CO 0.00 -0.23 0.84 -1.17 -0.76 0.00 0.00 175.35 174.03 2dm3 s LEU 26 N -4.05 4.42 -0.21 3.17 1.98 -1.26 -3.62 118.68 119.11 2dm3 s LEU 26 Ca 0.42 1.52 0.00 0.00 -2.89 0.00 0.00 54.13 53.18 2dm3 s LEU 26 Cb 0.00 -3.35 0.05 0.00 0.66 0.00 0.00 46.19 43.56 2dm3 s LEU 26 CO 0.24 -0.08 -0.05 0.00 -1.89 0.00 0.00 176.35 174.58 2dm3 s ARG 28 N 1.50 2.09 -0.07 0.00 3.52 -1.26 -0.58 118.95 124.14 2dm3 s ARG 28 Ca -0.03 -1.14 -0.07 0.00 -0.13 0.00 0.00 55.73 54.35 2dm3 s ARG 28 Cb -0.18 -2.23 0.02 0.00 -1.56 0.00 0.00 34.95 31.00 2dm3 s ARG 28 CO -0.07 0.47 0.21 -1.64 -0.81 0.00 0.00 175.30 173.46 2dm3 s MET 29 N -2.50 0.26 -0.02 5.12 -1.94 -1.23 -4.99 119.30 114.00 2dm3 s MET 29 Ca 0.23 0.25 0.03 0.00 -1.71 0.00 0.00 55.69 54.49 2dm3 s MET 29 Cb -0.10 0.13 -0.00 0.00 2.01 0.00 0.00 34.83 36.86 2dm3 s MET 29 CO 0.14 -0.04 -0.11 0.34 -0.01 0.00 0.00 175.02 175.35 2dm3 s ASP 30 N 0.02 1.41 -0.02 3.03 2.15 -1.26 -2.87 116.67 119.13 2dm3 s ASP 30 Ca -0.01 -0.22 0.00 0.00 0.43 0.00 0.00 52.55 52.75 2dm3 s ASP 30 Cb -0.02 -0.32 0.03 0.00 -0.30 0.00 0.00 42.92 42.31 2dm3 s ASP 30 CO 0.00 0.10 0.03 0.00 -0.17 0.00 0.00 175.17 175.13 2dm3 s LYS 32 N 0.94 3.11 -0.11 0.00 2.36 0.10 -2.93 119.74 123.22 2dm3 s LYS 32 Ca -0.08 -0.86 0.04 0.00 -2.55 0.00 0.00 55.97 52.52 2dm3 s LYS 32 Cb -0.11 -3.52 0.00 0.00 -1.05 0.00 0.00 37.83 33.15 2dm3 s LYS 32 CO -0.03 -0.49 -0.23 0.54 1.55 0.00 0.00 175.35 176.69 2dm3 s VAL 33 N 1.55 2.02 0.27 4.02 0.11 -1.26 0.98 120.40 128.09 2dm3 s VAL 33 Ca 0.03 -0.99 -0.08 0.00 -2.93 0.00 0.00 61.98 58.01 2dm3 s VAL 33 Cb -0.18 -1.76 -0.06 0.00 -1.53 0.00 0.00 36.38 32.85 2dm3 s VAL 33 CO 0.05 0.55 0.58 -0.94 -3.33 0.00 0.00 175.10 172.00 2dm3 s SER 34 N 0.45 6.54 0.00 3.54 1.04 -0.93 -4.82 113.70 119.52 2dm3 s SER 34 Ca -0.16 0.87 0.00 0.00 0.48 0.00 0.00 55.95 57.13 2dm3 s SER 34 Cb -0.17 -2.21 0.00 0.00 0.10 0.00 0.00 66.02 63.74 2dm3 s SER 34 CO 0.07 -0.16 0.00 0.61 0.98 0.00 0.00 173.24 174.74 2dm3 n GLY 35 N -0.58 3.83 2.94 7.32 0.00 -1.26 -3.10 105.19 114.33 2dm3 n GLY 35 Ca -0.00 -0.88 -0.14 0.00 0.00 0.00 0.00 46.02 44.99 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 0.11 0.00 0.99 2.96 -1.25 -3.94 118.68 117.55 2dm3 s LEU 36 Ca 0.00 0.43 -0.11 0.00 -0.22 0.00 0.00 54.13 54.23 2dm3 s LEU 36 Cb 0.00 0.49 0.16 0.00 0.50 0.00 0.00 46.19 47.34 2dm3 s LEU 36 CO 0.00 -0.21 0.58 -0.81 -1.32 0.00 0.00 176.35 174.59 2dm3 n PRO 37 N 4.92 -2.15 -1.68 0.98 -0.04 -1.26 -3.79 135.00 131.98 2dm3 n PRO 37 Ca -0.13 -0.93 -0.46 0.00 -0.04 0.00 0.00 63.50 61.94 2dm3 n PRO 37 Cb 0.51 -0.87 -0.04 0.00 -0.04 0.00 0.00 33.50 33.06 2dm3 n PRO 37 CO 0.00 0.00 0.00 0.25 -0.04 0.00 0.00 175.50 175.71 2dm3 n THR 38 N -3.76 0.40 -2.20 0.52 -2.24 -1.25 -4.91 114.28 100.84 2dm3 n THR 38 Ca 0.08 -0.07 -0.42 0.00 -2.27 0.00 0.00 64.05 61.37 2dm3 n THR 38 Cb 0.31 -1.83 -0.03 0.00 -2.10 0.00 0.00 70.33 66.68 2dm3 n THR 38 CO 0.00 0.00 0.00 -2.16 -0.57 0.00 0.00 175.07 172.34 2dm3 s PRO 39 N 3.00 4.34 -0.78 -0.78 0.04 -1.26 -4.98 135.00 134.59 2dm3 s PRO 39 Ca 0.87 2.04 -0.18 0.00 0.04 0.00 0.00 61.00 63.77 2dm3 s PRO 39 Cb -0.65 -3.25 0.14 0.00 0.04 0.00 0.00 34.50 30.78 2dm3 s PRO 39 CO 0.45 -0.39 0.90 -0.51 0.04 0.00 0.00 177.00 177.48 2dm3 s ASP 40 N 1.00 6.48 0.30 6.66 1.01 -1.26 -4.90 116.67 125.96 2dm3 s ASP 40 Ca 0.63 -1.92 -0.17 0.00 0.71 0.00 0.00 52.55 51.80 2dm3 s ASP 40 Cb -0.36 -2.33 -0.09 0.00 1.01 0.00 0.00 42.92 41.16 2dm3 s ASP 40 CO 0.31 -1.00 0.74 -1.48 0.21 0.00 0.00 175.17 173.96 2dm3 s LEU 41 N 2.22 4.15 -0.20 1.23 2.34 -1.26 -3.71 118.68 123.45 2dm3 s LEU 41 Ca 0.22 1.35 -0.04 0.00 0.06 0.00 0.00 54.13 55.72 2dm3 s LEU 41 Cb -0.13 -3.94 -0.02 0.00 -0.56 0.00 0.00 46.19 41.54 2dm3 s LEU 41 CO -0.03 -0.13 -0.03 -0.94 -1.06 0.00 0.00 176.35 174.15 2dm3 s SER 42 N -2.06 4.53 0.42 1.48 1.04 -1.13 -4.85 113.70 113.14 2dm3 s SER 42 Ca 0.51 -0.28 -0.24 0.00 0.48 0.00 0.00 55.95 56.42 2dm3 s SER 42 Cb -0.12 -1.77 -0.08 0.00 0.10 0.00 0.00 66.02 64.15 2dm3 s SER 42 CO 0.18 0.05 1.10 0.26 0.98 0.00 0.00 173.24 175.81 2dm3 s TRP 43 N 1.06 3.13 -0.18 5.02 0.52 -1.26 -3.04 118.94 124.19 2dm3 s TRP 43 Ca 0.01 1.60 -0.07 0.00 0.02 0.00 0.00 56.10 57.66 2dm3 s TRP 43 Cb -0.15 -3.23 0.07 0.00 -1.15 0.00 0.00 33.47 29.02 2dm3 s TRP 43 CO 0.01 -0.95 0.39 -0.65 0.02 0.00 0.00 176.95 175.76 2dm3 s GLN 44 N -2.54 0.32 -0.25 4.98 -0.21 -0.66 -3.36 119.66 117.95 2dm3 s GLN 44 Ca 0.59 0.89 -0.07 0.00 0.02 0.00 0.00 55.36 56.79 2dm3 s GLN 44 Cb -0.25 0.14 -0.03 0.00 1.00 0.00 0.00 33.01 33.88 2dm3 s GLN 44 CO 0.31 -0.22 0.06 -1.17 -2.12 0.00 0.00 175.29 172.15 2dm3 s LEU 45 N 2.09 3.39 -1.30 2.90 2.96 0.18 -1.32 118.68 127.59 2dm3 s LEU 45 Ca -0.04 -0.22 -0.08 0.00 -0.22 0.00 0.00 54.13 53.56 2dm3 s LEU 45 Cb -0.11 -1.91 0.01 0.00 0.50 0.00 0.00 46.19 44.69 2dm3 s LEU 45 CO -0.12 -0.03 1.14 -0.67 -1.32 0.00 0.00 176.35 175.34 2dm3 n ASP 46 N 4.91 -6.04 -0.01 3.68 2.03 -1.19 -1.27 116.55 118.65 2dm3 n ASP 46 Ca -0.16 -0.52 -0.00 0.00 0.52 0.00 0.00 54.79 54.62 2dm3 n ASP 46 Cb 0.51 -4.87 -0.00 0.00 -0.72 0.00 0.00 41.12 36.04 2dm3 n ASP 46 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 2dm3 n GLY 47 N -1.92 0.28 3.50 0.27 0.00 -1.26 -4.99 105.19 101.07 2dm3 n GLY 47 Ca -0.00 -0.01 -0.29 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 -0.97 1.82 -0.58 1.61 1.02 -0.40 -5.07 119.74 117.18 2dm3 s LYS 48 Ca 0.00 -1.20 -0.27 0.00 0.02 0.00 0.00 55.97 54.52 2dm3 s LYS 48 Cb 0.00 -2.12 -0.02 0.00 -0.52 0.00 0.00 37.83 35.17 2dm3 s LYS 48 CO 0.00 0.47 1.84 -1.25 -0.92 0.00 0.00 175.35 175.49 2dm3 s PRO 49 N -2.26 2.72 0.13 -1.68 0.04 -1.26 0.51 135.00 133.20 2dm3 s PRO 49 Ca 0.19 0.69 -0.30 0.00 0.04 0.00 0.00 61.00 61.62 2dm3 s PRO 49 Cb -0.10 -4.36 -0.07 0.00 0.04 0.00 0.00 34.50 30.01 2dm3 s PRO 49 CO 0.11 -2.62 1.17 0.54 0.04 0.00 0.00 177.00 176.24 2dm3 s VAL 50 N 8.78 3.85 0.00 -0.36 0.11 -1.21 -4.88 120.40 126.69 2dm3 s VAL 50 Ca 0.68 1.46 0.03 0.00 -2.93 0.00 0.00 61.98 61.22 2dm3 s VAL 50 Cb -0.14 -3.94 -0.03 0.00 -1.53 0.00 0.00 36.38 30.74 2dm3 s VAL 50 CO 0.22 0.19 -0.05 -0.13 -3.33 0.00 0.00 175.10 172.00 2dm3 s ARG 51 N 0.28 2.63 0.33 1.54 1.81 -1.26 -4.82 118.95 119.45 2dm3 s ARG 51 Ca 0.54 -0.69 -0.28 0.00 -1.72 0.00 0.00 55.73 53.58 2dm3 s ARG 51 Cb -0.30 -2.56 -0.10 0.00 -0.45 0.00 0.00 34.95 31.54 2dm3 s ARG 51 CO 0.33 0.61 1.22 -1.25 -0.68 0.00 0.00 175.30 175.53 2dm3 s PRO 52 N -1.46 4.39 0.33 3.54 0.04 -1.26 -4.86 135.00 135.72 2dm3 s PRO 52 Ca 0.18 2.03 -0.10 0.00 0.04 0.00 0.00 61.00 63.15 2dm3 s PRO 52 Cb -0.11 -3.04 0.02 0.00 0.04 0.00 0.00 34.50 31.40 2dm3 s PRO 52 CO 0.08 -0.09 0.58 -0.51 0.04 0.00 0.00 177.00 177.11 2dm3 s ASP 53 N -0.71 0.33 0.38 6.66 1.11 0.91 -4.95 116.67 120.39 2dm3 s ASP 53 Ca 0.49 -1.19 0.19 0.00 0.18 0.00 0.00 52.55 52.22 2dm3 s ASP 53 Cb -0.36 0.71 1.18 0.00 1.07 0.00 0.00 42.92 45.52 2dm3 s ASP 53 CO 0.47 -1.38 1.67 0.77 1.18 0.00 0.00 175.17 177.88 2dm3 h SER 54 N 2.10 0.43 0.00 0.27 4.64 -1.96 -1.67 113.55 117.37 2dm3 h SER 54 Ca -0.28 0.16 -0.04 0.00 -0.47 0.00 0.00 61.79 61.16 2dm3 h SER 54 Cb 1.25 0.12 -0.01 0.00 -0.31 0.00 0.00 62.40 63.45 2dm3 h SER 54 CO 0.37 -0.12 -0.25 0.00 -0.87 0.00 0.00 176.83 175.96 2dm3 h ALA 55 N 1.75 0.04 -1.85 5.18 0.00 -1.93 -3.44 119.26 119.02 2dm3 h ALA 55 Ca 0.73 -0.45 -0.60 0.00 0.00 0.00 0.00 54.91 54.60 2dm3 h ALA 55 Cb 1.88 0.18 -0.11 0.00 0.00 0.00 0.00 17.79 19.74 2dm3 h ALA 55 CO -0.51 0.17 0.63 -1.01 0.00 0.00 0.00 179.25 178.53 2dm3 s HIS 56 N -2.03 2.85 -0.27 0.00 4.02 -0.63 -2.08 115.29 117.16 2dm3 s HIS 56 Ca -0.14 0.29 -0.02 0.00 1.02 0.00 0.00 55.06 56.22 2dm3 s HIS 56 Cb -0.00 -4.08 0.03 0.00 -1.02 0.00 0.00 32.58 27.52 2dm3 s HIS 56 CO 0.39 -1.22 -0.04 0.21 1.02 0.00 0.00 174.74 175.10 2dm3 s LYS 57 N 3.96 2.70 -0.19 1.40 2.20 0.12 -0.06 119.74 129.86 2dm3 s LYS 57 Ca 0.36 -1.08 -0.14 0.00 -0.36 0.00 0.00 55.97 54.76 2dm3 s LYS 57 Cb -0.10 -3.05 -0.04 0.00 -1.51 0.00 0.00 37.83 33.12 2dm3 s LYS 57 CO 0.25 -0.47 0.32 -1.64 -0.36 0.00 0.00 175.35 173.44 2dm3 s MET 58 N 1.30 4.20 -0.05 4.03 -1.94 -1.26 -1.39 119.30 124.19 2dm3 s MET 58 Ca -0.02 0.09 0.00 0.00 -1.71 0.00 0.00 55.69 54.06 2dm3 s MET 58 Cb -0.18 -3.49 -0.03 0.00 2.01 0.00 0.00 34.83 33.14 2dm3 s MET 58 CO -0.03 0.09 -0.02 -0.51 -0.01 0.00 0.00 175.02 174.54 2dm3 s LEU 59 N 0.91 3.43 -0.37 -0.03 1.02 0.55 -4.99 118.68 119.21 2dm3 s LEU 59 Ca 0.16 0.03 0.00 0.00 0.02 0.00 0.00 54.13 54.35 2dm3 s LEU 59 Cb -0.14 -1.85 0.12 0.00 0.02 0.00 0.00 46.19 44.34 2dm3 s LEU 59 CO 0.06 0.33 0.18 -0.69 0.02 0.00 0.00 176.35 176.26 2dm3 s VAL 60 N -0.94 0.77 0.34 -1.59 1.01 -1.26 -1.89 120.40 116.84 2dm3 s VAL 60 Ca 0.15 -1.85 -0.28 0.00 0.00 0.00 0.00 61.98 60.01 2dm3 s VAL 60 Cb -0.11 -1.56 -0.10 0.00 0.00 0.00 0.00 36.38 34.61 2dm3 s VAL 60 CO 0.05 -0.85 1.23 -0.13 0.00 0.00 0.00 175.10 175.40 2dm3 s ARG 61 N 1.05 4.34 0.51 2.72 0.52 -0.60 -4.88 118.95 122.60 2dm3 s ARG 61 Ca 0.15 2.04 0.32 0.00 -0.52 0.00 0.00 55.73 57.72 2dm3 s ARG 61 Cb -0.21 -3.00 1.75 0.00 0.52 0.00 0.00 34.95 34.01 2dm3 s ARG 61 CO -0.09 -0.14 1.98 1.05 0.02 0.00 0.00 175.30 178.11 2dm3 h GLU 62 N 3.29 0.00 0.00 3.54 4.11 -2.00 0.75 114.58 124.27 2dm3 h GLU 62 Ca -0.48 0.00 -0.08 0.00 0.07 0.00 0.00 59.36 58.86 2dm3 h GLU 62 Cb 1.23 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.46 2dm3 h GLU 62 CO 0.65 0.00 -0.40 -0.91 0.07 0.00 0.00 179.01 178.42 2dm3 h ASN 63 N 0.00 0.00 0.00 3.06 4.21 -2.03 -3.47 115.58 117.35 2dm3 h ASN 63 Ca 0.00 0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.51 2dm3 h ASN 63 Cb 0.10 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 37.30 2dm3 h ASN 63 CO 0.00 0.40 0.00 0.61 -1.29 0.00 0.00 177.43 177.15 2dm3 n GLY 64 N 0.47 1.03 3.67 2.83 0.00 0.26 -5.04 105.19 108.40 2dm3 n GLY 64 Ca 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.63 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 -2.00 5.04 0.11 1.61 1.01 -1.25 -4.27 120.40 120.66 2dm3 s VAL 65 Ca 0.00 1.17 0.05 0.00 0.00 0.00 0.00 61.98 63.20 2dm3 s VAL 65 Cb 0.00 -3.93 -0.04 0.00 0.00 0.00 0.00 36.38 32.41 2dm3 s VAL 65 CO 0.00 0.14 0.03 -1.00 0.00 0.00 0.00 175.10 174.28 2dm3 s HIS 66 N 1.71 3.02 -0.10 5.22 3.76 -1.15 -1.56 115.29 126.20 2dm3 s HIS 66 Ca 0.29 -0.03 -0.06 0.00 -0.15 0.00 0.00 55.06 55.12 2dm3 s HIS 66 Cb -0.16 -1.52 0.04 0.00 1.11 0.00 0.00 32.58 32.06 2dm3 s HIS 66 CO 0.11 0.50 0.24 -1.12 -0.85 0.00 0.00 174.74 173.62 2dm3 s SER 67 N -2.56 -0.26 -0.49 1.40 0.01 -0.79 -2.17 113.70 108.84 2dm3 s SER 67 Ca 0.27 0.52 -0.07 0.00 1.31 0.00 0.00 55.95 57.98 2dm3 s SER 67 Cb -0.11 0.41 0.13 0.00 0.21 0.00 0.00 66.02 66.66 2dm3 s SER 67 CO 0.20 -0.16 0.34 -0.22 0.41 0.00 0.00 173.24 173.81 2dm3 s LEU 68 N 1.15 5.60 -0.16 2.44 2.96 -1.14 -0.33 118.68 129.20 2dm3 s LEU 68 Ca -0.08 -2.09 -0.16 0.00 -0.22 0.00 0.00 54.13 51.58 2dm3 s LEU 68 Cb -0.10 -1.96 -0.04 0.00 0.50 0.00 0.00 46.19 44.59 2dm3 s LEU 68 CO -0.08 -0.62 0.37 -0.63 -1.32 0.00 0.00 176.35 174.08 2dm3 s ILE 69 N 1.09 5.25 -0.14 6.68 1.01 -0.49 -3.54 121.20 131.07 2dm3 s ILE 69 Ca 0.08 0.70 0.02 0.00 0.00 0.00 0.00 60.65 61.45 2dm3 s ILE 69 Cb -0.24 -3.71 0.01 0.00 0.01 0.00 0.00 42.46 38.54 2dm3 s ILE 69 CO -0.02 0.34 -0.19 -0.63 0.00 0.00 0.00 174.94 174.43 2dm3 s ILE 70 N 0.70 1.87 -0.29 2.92 1.01 0.26 -0.71 121.20 126.96 2dm3 s ILE 70 Ca 0.20 -0.86 -0.14 0.00 0.00 0.00 0.00 60.65 59.85 2dm3 s ILE 70 Cb -0.14 -1.68 0.14 0.00 0.01 0.00 0.00 42.46 40.79 2dm3 s ILE 70 CO 0.07 0.51 0.85 -0.70 0.00 0.00 0.00 174.94 175.66 2dm3 s GLU 71 N 0.99 0.46 0.08 2.79 -6.30 -0.89 -1.88 118.70 113.95 2dm3 s GLU 71 Ca -0.04 0.99 -0.01 0.00 -2.50 0.00 0.00 54.97 53.41 2dm3 s GLU 71 Cb -0.15 0.42 0.02 0.00 0.00 0.00 0.00 34.13 34.42 2dm3 s GLU 71 CO -0.04 -0.13 0.07 -0.35 0.02 0.00 0.00 175.26 174.83 2dm3 n PRO 72 N 4.69 -1.16 -4.95 4.30 -0.04 -1.26 -4.31 135.00 132.28 2dm3 n PRO 72 Ca -0.14 -0.11 -0.26 0.00 -0.04 0.00 0.00 63.50 62.95 2dm3 n PRO 72 Cb 0.54 -0.10 -0.16 0.00 -0.04 0.00 0.00 33.50 33.74 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 -1.13 1.54 0.32 0.52 1.01 -1.24 -4.88 120.40 116.54 2dm3 s VAL 73 Ca 0.05 -0.83 0.10 0.00 0.00 0.00 0.00 61.98 61.30 2dm3 s VAL 73 Cb -0.00 -1.28 -0.06 0.00 0.00 0.00 0.00 36.38 35.04 2dm3 s VAL 73 CO 0.03 0.43 -0.12 0.42 0.00 0.00 0.00 175.10 175.87 2dm3 s THR 74 N -0.44 2.39 0.36 3.92 -4.23 -1.26 -0.94 115.64 115.44 2dm3 s THR 74 Ca 0.07 -2.25 0.13 0.00 -1.18 0.00 0.00 61.69 58.46 2dm3 s THR 74 Cb -0.08 -2.55 0.35 0.00 1.34 0.00 0.00 72.50 71.56 2dm3 s THR 74 CO -0.01 -0.27 1.80 0.77 -0.54 0.00 0.00 174.62 176.37 2dm3 h SER 75 N 2.08 0.58 -0.74 3.99 4.64 -1.98 0.81 113.55 122.93 2dm3 h SER 75 Ca -0.41 0.08 0.00 0.00 -0.47 0.00 0.00 61.79 60.98 2dm3 h SER 75 Cb 1.25 -0.03 -0.04 0.00 -0.31 0.00 0.00 62.40 63.28 2dm3 h SER 75 CO 0.66 0.19 0.47 0.03 -0.87 0.00 0.00 176.83 177.31 2dm3 h ARG 76 N 0.56 1.00 -1.13 4.77 2.47 -1.98 -2.52 114.38 117.55 2dm3 h ARG 76 Ca 0.55 -0.08 0.43 0.00 -1.26 0.00 0.00 59.98 59.63 2dm3 h ARG 76 Cb 1.14 -0.22 -0.16 0.00 -1.65 0.00 0.00 29.97 29.09 2dm3 h ARG 76 CO -0.30 0.68 0.67 -3.47 0.56 0.00 0.00 179.97 178.11 2dm3 n ASP 77 N -4.54 0.28 -4.64 7.04 2.03 0.28 -4.19 116.55 112.82 2dm3 n ASP 77 Ca 0.07 1.51 -0.43 0.00 0.52 0.00 0.00 54.79 56.46 2dm3 n ASP 77 Cb 0.04 -0.74 -0.03 0.00 -0.72 0.00 0.00 41.12 39.67 2dm3 n ASP 77 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2dm3 s ALA 78 N -5.36 3.34 0.00 -1.67 0.00 -0.95 -4.88 121.76 112.24 2dm3 s ALA 78 Ca -0.08 0.75 0.00 0.00 0.00 0.00 0.00 51.96 52.63 2dm3 s ALA 78 Cb 0.32 -3.85 0.00 0.00 0.00 0.00 0.00 23.12 19.59 2dm3 s ALA 78 CO 0.78 -1.85 0.00 0.41 0.00 0.00 0.00 175.76 175.09 2dm3 n GLY 79 N 4.63 0.97 3.30 0.00 0.00 -1.22 -4.99 105.19 107.88 2dm3 n GLY 79 Ca 0.20 -0.75 -0.46 0.00 0.00 0.00 0.00 46.02 45.01 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 -2.23 5.26 -0.41 -0.61 -1.09 -1.26 -3.14 121.20 117.72 2dm3 s ILE 80 Ca 0.00 -2.09 -0.29 0.00 -2.23 0.00 0.00 60.65 56.04 2dm3 s ILE 80 Cb 0.00 -4.31 0.01 0.00 -1.58 0.00 0.00 42.46 36.58 2dm3 s ILE 80 CO 0.00 -0.94 1.32 -0.31 -1.23 0.00 0.00 174.94 173.78 2dm3 s TYR 81 N 0.77 2.56 -0.06 3.97 1.51 -1.16 -3.15 117.35 121.78 2dm3 s TYR 81 Ca 0.11 0.72 0.04 0.00 -1.01 0.00 0.00 57.07 56.93 2dm3 s TYR 81 Cb -0.19 -4.28 -0.02 0.00 -0.11 0.00 0.00 41.96 37.36 2dm3 s TYR 81 CO -0.04 -1.74 -0.17 0.99 -1.11 0.00 0.00 175.55 173.48 2dm3 s THR 82 N 5.01 2.76 0.14 -0.71 2.01 -0.43 -2.97 115.64 121.45 2dm3 s THR 82 Ca 0.57 -0.82 0.09 0.00 0.31 0.00 0.00 61.69 61.84 2dm3 s THR 82 Cb -0.12 -2.07 -0.04 0.00 0.01 0.00 0.00 72.50 70.28 2dm3 s THR 82 CO 0.31 0.57 -0.20 0.00 -0.69 0.00 0.00 174.62 174.61 2dm3 s ILE 84 N -1.64 0.98 -0.54 0.00 1.09 -1.17 -2.76 121.20 117.16 2dm3 s ILE 84 Ca 0.13 -1.56 -0.23 0.00 -1.10 0.00 0.00 60.65 57.89 2dm3 s ILE 84 Cb -0.08 -1.74 0.05 0.00 -1.06 0.00 0.00 42.46 39.63 2dm3 s ILE 84 CO 0.06 -0.70 0.86 0.00 -0.10 0.00 0.00 174.94 175.06 2dm3 s ALA 85 N 1.45 3.22 -0.27 9.38 0.00 -0.73 -2.83 121.76 131.98 2dm3 s ALA 85 Ca 0.11 -1.38 -0.01 0.00 0.00 0.00 0.00 51.96 50.68 2dm3 s ALA 85 Cb -0.18 -3.64 0.04 0.00 0.00 0.00 0.00 23.12 19.34 2dm3 s ALA 85 CO -0.22 -2.30 -0.04 0.99 0.00 0.00 0.00 175.76 174.20 2dm3 s THR 86 N 3.61 2.82 0.27 0.00 2.01 -1.24 -1.37 115.64 121.73 2dm3 s THR 86 Ca 0.26 -1.29 0.01 0.00 0.31 0.00 0.00 61.69 60.99 2dm3 s THR 86 Cb -0.14 -2.56 0.01 0.00 0.01 0.00 0.00 72.50 69.82 2dm3 s THR 86 CO 0.17 0.02 0.10 -0.46 -0.69 0.00 0.00 174.62 173.76 2dm3 n ASN 87 N 4.61 2.33 -0.17 3.53 6.94 0.16 -4.22 115.26 128.44 2dm3 n ASN 87 Ca -0.15 -2.05 0.06 0.00 -0.02 0.00 0.00 54.58 52.42 2dm3 n ASN 87 Cb 0.45 0.09 0.35 0.00 -2.36 0.00 0.00 39.78 38.31 2dm3 n ASN 87 CO 0.00 0.00 0.00 0.03 -1.03 0.00 0.00 177.26 176.26 2dm3 h ARG 88 N 0.00 0.73 0.37 -3.83 3.08 -1.91 -3.09 114.38 109.74 2dm3 h ARG 88 Ca -0.20 -0.04 -0.02 0.00 0.07 0.00 0.00 59.98 59.79 2dm3 h ARG 88 Cb 0.65 -0.17 0.00 0.00 0.08 0.00 0.00 29.97 30.53 2dm3 h ARG 88 CO 0.32 0.48 -0.18 0.00 -1.07 0.00 0.00 179.97 179.53 2dm3 h ALA 89 N 1.61 -0.82 -3.00 0.04 0.00 -1.87 -3.50 119.26 111.72 2dm3 h ALA 89 Ca 0.30 -0.11 0.00 0.00 0.00 0.00 0.00 54.91 55.10 2dm3 h ALA 89 Cb 0.22 0.19 0.00 0.00 0.00 0.00 0.00 17.79 18.20 2dm3 h ALA 89 CO -0.10 -0.79 0.00 0.41 0.00 0.00 0.00 179.25 178.78 2dm3 n GLY 90 N -0.35 3.61 3.48 0.00 0.00 -1.17 -5.00 105.19 105.78 2dm3 n GLY 90 Ca -0.06 -0.13 -0.14 0.00 0.00 0.00 0.00 46.02 45.69 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 4.64 1.07 0.30 1.61 1.03 -1.26 -0.67 119.66 126.39 2dm3 s GLN 91 Ca 0.00 -0.11 -0.10 0.00 0.04 0.00 0.00 55.36 55.19 2dm3 s GLN 91 Cb 0.00 0.50 0.01 0.00 0.03 0.00 0.00 33.01 33.55 2dm3 s GLN 91 CO 0.00 -0.41 0.52 1.21 -2.54 0.00 0.00 175.29 174.07 2dm3 s ASN 92 N -1.97 0.27 0.08 12.60 2.47 -0.47 -4.85 114.94 123.08 2dm3 s ASN 92 Ca -0.03 -1.15 -0.18 0.00 0.42 0.00 0.00 52.86 51.91 2dm3 s ASN 92 Cb -0.01 0.65 0.04 0.00 -1.45 0.00 0.00 41.25 40.49 2dm3 s ASN 92 CO -0.02 -1.28 0.43 -0.94 -3.72 0.00 0.00 177.10 171.57 2dm3 s SER 93 N -3.10 -0.29 -0.07 -4.21 1.04 -1.26 -1.77 113.70 104.04 2dm3 s SER 93 Ca 0.24 -0.12 -0.17 0.00 0.48 0.00 0.00 55.95 56.39 2dm3 s SER 93 Cb -0.01 0.46 0.04 0.00 0.10 0.00 0.00 66.02 66.61 2dm3 s SER 93 CO 0.13 -0.77 0.40 0.72 0.98 0.00 0.00 173.24 174.70 2dm3 s PHE 94 N -3.11 -0.35 0.24 5.02 -0.12 -1.11 -5.00 117.98 113.55 2dm3 s PHE 94 Ca -0.01 0.69 0.10 0.00 -0.05 0.00 0.00 56.93 57.66 2dm3 s PHE 94 Cb 0.00 0.16 -0.04 0.00 -0.63 0.00 0.00 43.02 42.51 2dm3 s PHE 94 CO -0.07 -0.36 -0.07 -1.54 -0.05 0.00 0.00 175.22 173.14 2dm3 s SER 95 N -0.74 4.29 0.12 1.98 1.04 -1.26 -2.75 113.70 116.38 2dm3 s SER 95 Ca -0.08 -0.70 -0.16 0.00 0.48 0.00 0.00 55.95 55.49 2dm3 s SER 95 Cb -0.04 -0.71 0.03 0.00 0.10 0.00 0.00 66.02 65.41 2dm3 s SER 95 CO 0.04 0.04 0.39 -1.48 0.98 0.00 0.00 173.24 173.21 2dm3 s LEU 96 N -3.40 0.43 0.06 2.42 0.05 -1.16 -4.95 118.68 112.13 2dm3 s LEU 96 Ca 0.29 -0.32 0.09 0.00 0.05 0.00 0.00 54.13 54.24 2dm3 s LEU 96 Cb -0.07 1.82 -0.03 0.00 -2.05 0.00 0.00 46.19 45.86 2dm3 s LEU 96 CO 0.18 -0.85 -0.25 -0.70 -0.55 0.00 0.00 176.35 174.18 2dm3 s GLU 97 N -3.79 1.78 -0.05 1.48 2.56 -1.04 -3.00 118.70 116.64 2dm3 s GLU 97 Ca 0.03 -1.13 -0.02 0.00 0.00 0.00 0.00 54.97 53.84 2dm3 s GLU 97 Cb 0.02 -2.01 0.04 0.00 2.00 0.00 0.00 34.13 34.18 2dm3 s GLU 97 CO -0.12 0.51 0.10 -1.17 -0.56 0.00 0.00 175.26 174.01 2dm3 s LEU 98 N -1.45 0.16 -0.09 2.70 2.96 -1.19 -2.78 118.68 118.99 2dm3 s LEU 98 Ca 0.13 0.17 -0.07 0.00 -0.22 0.00 0.00 54.13 54.14 2dm3 s LEU 98 Cb -0.10 0.03 -0.04 0.00 0.50 0.00 0.00 46.19 46.58 2dm3 s LEU 98 CO 0.04 -0.23 0.18 -0.69 -1.32 0.00 0.00 176.35 174.32 2dm3 s VAL 99 N 2.08 5.45 -0.07 1.68 1.01 0.60 -3.43 120.40 127.72 2dm3 s VAL 99 Ca 0.03 0.23 -0.01 0.00 0.00 0.00 0.00 61.98 62.23 2dm3 s VAL 99 Cb -0.12 -3.45 0.03 0.00 0.00 0.00 0.00 36.38 32.83 2dm3 s VAL 99 CO -0.04 0.57 -0.00 -0.69 0.00 0.00 0.00 175.10 174.94 2dm3 s VAL 100 N -1.08 0.41 -0.19 2.92 1.01 -1.26 -1.47 120.40 120.74 2dm3 s VAL 100 Ca 0.18 0.09 -0.06 0.00 0.00 0.00 0.00 61.98 62.19 2dm3 s VAL 100 Cb -0.13 -0.56 -0.03 0.00 0.00 0.00 0.00 36.38 35.67 2dm3 s VAL 100 CO 0.07 0.26 0.02 0.00 0.00 0.00 0.00 175.10 175.45 2dm3 s ALA 101 N 1.91 3.16 0.91 5.51 0.00 -1.21 -4.84 121.76 127.21 2dm3 s ALA 101 Ca 0.04 -0.90 -0.15 0.00 0.00 0.00 0.00 51.96 50.96 2dm3 s ALA 101 Cb -0.12 -1.82 -0.04 0.00 0.00 0.00 0.00 23.12 21.14 2dm3 s ALA 101 CO -0.05 -0.02 0.06 0.00 0.00 0.00 0.00 175.76 175.75 2dm3 n ALA 102 N 3.96 -3.27 0.07 0.00 0.00 -1.26 0.01 120.51 120.02 2dm3 n ALA 102 Ca -0.17 -0.55 -0.06 0.00 0.00 0.00 0.00 53.44 52.66 2dm3 n ALA 102 Cb 0.52 -1.60 -0.07 0.00 0.00 0.00 0.00 19.45 18.30 2dm3 n ALA 102 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 177.50 179.07 2dm3 h LYS 103 N -1.15 0.00 -4.40 0.00 2.10 -1.92 -3.41 116.57 107.79 2dm3 h LYS 103 Ca -0.44 0.00 -0.21 0.00 -2.00 0.00 0.00 60.65 58.00 2dm3 h LYS 103 Cb 1.30 0.00 -0.14 0.00 -0.90 0.00 0.00 32.23 32.50 2dm3 h LYS 103 CO 0.33 0.93 -0.51 -1.21 -2.00 0.00 0.00 179.45 176.98 2dm3 s GLU 104 N -2.88 1.29 -0.30 0.07 2.02 -1.26 -5.07 118.70 112.57 2dm3 s GLU 104 Ca 0.01 -1.56 -0.08 0.00 0.02 0.00 0.00 54.97 53.35 2dm3 s GLU 104 Cb 0.10 0.31 0.18 0.00 0.10 0.00 0.00 34.13 34.83 2dm3 s GLU 104 CO 0.81 -0.45 0.85 0.45 0.02 0.00 0.00 175.26 176.94 2dm3 s SER 105 N -3.14 -0.87 0.00 -0.19 0.15 -1.26 -5.17 113.70 103.23 2dm3 s SER 105 Ca 0.36 0.59 0.00 0.00 0.70 0.00 0.00 55.95 57.60 2dm3 s SER 105 Cb 0.05 1.75 0.00 0.00 -1.71 0.00 0.00 66.02 66.11 2dm3 s SER 105 CO 0.12 -0.16 0.00 0.61 1.20 0.00 0.00 173.24 175.00 2dm3 n GLY 106 N 5.43 3.09 3.56 9.45 0.00 -1.26 -5.09 105.19 120.37 2dm3 n GLY 106 Ca -0.05 -0.36 -0.39 0.00 0.00 0.00 0.00 46.02 45.22 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 -1.62 2.76 -0.13 1.61 0.04 -1.26 -4.97 135.00 131.43 2dm3 s PRO 107 Ca 0.00 0.73 -0.19 0.00 0.04 0.00 0.00 61.00 61.58 2dm3 s PRO 107 Cb 0.00 -4.35 -0.04 0.00 0.04 0.00 0.00 34.50 30.15 2dm3 s PRO 107 CO 0.00 -2.57 0.52 -1.54 0.04 0.00 0.00 177.00 173.45 2dm3 s SER 108 N 7.66 6.70 0.28 6.66 1.04 -1.26 -4.96 113.70 129.82 2dm3 s SER 108 Ca 0.69 0.84 0.01 0.00 0.48 0.00 0.00 55.95 57.97 2dm3 s SER 108 Cb -0.14 -2.31 0.66 0.00 0.10 0.00 0.00 66.02 64.34 2dm3 s SER 108 CO 0.23 -0.05 1.68 0.77 0.98 0.00 0.00 173.24 176.84 2dm3 h SER 109 N 6.87 0.16 0.00 7.02 4.64 -2.08 -3.56 113.55 126.60 2dm3 h SER 109 Ca -0.39 0.17 0.00 0.00 -0.47 0.00 0.00 61.79 61.09 2dm3 h SER 109 Cb 1.18 0.19 0.00 0.00 -0.31 0.00 0.00 62.40 63.45 2dm3 h SER 109 CO 0.75 -0.06 0.00 0.61 -0.87 0.00 0.00 176.83 177.27