#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 2.81 -0.21 1.61 1.04 -1.26 -5.10 113.70 112.59 2dm3 s SER 2 Ca 0.00 0.45 -0.08 0.00 0.48 0.00 0.00 55.95 56.79 2dm3 s SER 2 Cb 0.00 -0.61 0.09 0.00 0.10 0.00 0.00 66.02 65.59 2dm3 s SER 2 CO 0.00 -2.94 0.47 -0.55 0.98 0.00 0.00 173.24 171.20 2dm3 s SER 3 N -4.58 -0.47 0.00 7.02 0.15 -1.26 -5.04 113.70 109.51 2dm3 s SER 3 Ca 0.71 1.09 0.00 0.00 0.70 0.00 0.00 55.95 58.45 2dm3 s SER 3 Cb -0.07 1.36 0.00 0.00 -1.71 0.00 0.00 66.02 65.61 2dm3 s SER 3 CO 0.53 -0.22 0.00 0.61 1.20 0.00 0.00 173.24 175.36 2dm3 n GLY 4 N 5.10 -1.05 2.70 9.45 0.00 -1.26 -5.12 105.19 115.01 2dm3 n GLY 4 Ca -0.13 0.22 -0.29 0.00 0.00 0.00 0.00 46.02 45.83 2dm3 n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2dm3 s SER 5 N 0.00 3.54 0.28 1.61 0.01 -1.26 -5.11 113.70 112.77 2dm3 s SER 5 Ca 0.00 -2.85 0.08 0.00 1.31 0.00 0.00 55.95 54.48 2dm3 s SER 5 Cb 0.00 -1.05 -0.04 0.00 0.21 0.00 0.00 66.02 65.14 2dm3 s SER 5 CO 0.00 -0.23 0.16 -0.55 0.41 0.00 0.00 173.24 173.04 2dm3 s SER 6 N 0.06 5.18 0.04 2.44 0.15 -1.26 -5.14 113.70 115.17 2dm3 s SER 6 Ca 0.21 -0.43 0.02 0.00 0.70 0.00 0.00 55.95 56.44 2dm3 s SER 6 Cb -0.18 -1.14 -0.03 0.00 -1.71 0.00 0.00 66.02 62.97 2dm3 s SER 6 CO -0.05 -0.11 -0.07 -0.83 1.20 0.00 0.00 173.24 173.39 2dm3 s GLY 7 N -3.83 0.48 0.03 9.45 0.00 -1.26 -4.74 107.32 107.45 2dm3 s GLY 7 Ca 0.34 -0.80 0.05 0.00 0.00 0.00 0.00 44.72 44.32 2dm3 s GLY 7 CO 0.24 -0.86 -0.09 -1.36 0.00 0.00 0.00 173.10 171.03 2dm3 s PHE 8 N -1.66 2.79 0.40 1.90 0.08 -1.24 -4.87 117.98 115.37 2dm3 s PHE 8 Ca -0.09 -0.11 -0.27 0.00 0.12 0.00 0.00 56.93 56.58 2dm3 s PHE 8 Cb -0.08 -1.54 -0.10 0.00 -0.57 0.00 0.00 43.02 40.73 2dm3 s PHE 8 CO -0.01 0.36 1.44 0.50 -0.10 0.00 0.00 175.22 177.42 2dm3 s ARG 9 N -1.61 4.00 -0.51 0.44 3.52 -1.26 -3.64 118.95 119.88 2dm3 s ARG 9 Ca 0.18 2.47 -0.27 0.00 -0.13 0.00 0.00 55.73 57.98 2dm3 s ARG 9 Cb -0.11 -2.87 -0.02 0.00 -1.56 0.00 0.00 34.95 30.39 2dm3 s ARG 9 CO 0.09 -0.59 1.80 -1.25 -0.81 0.00 0.00 175.30 174.55 2dm3 s PRO 10 N -2.18 2.92 -0.10 5.12 0.04 -1.24 -4.51 135.00 135.04 2dm3 s PRO 10 Ca 0.55 0.89 0.02 0.00 0.04 0.00 0.00 61.00 62.49 2dm3 s PRO 10 Cb -0.45 -4.30 0.02 0.00 0.04 0.00 0.00 34.50 29.81 2dm3 s PRO 10 CO 0.59 -2.37 -0.14 -1.58 0.04 0.00 0.00 177.00 173.55 2dm3 s HIS 11 N 8.10 1.83 -0.53 0.56 2.46 -1.15 -4.21 115.29 122.35 2dm3 s HIS 11 Ca 0.71 -0.84 -0.28 0.00 0.47 0.00 0.00 55.06 55.11 2dm3 s HIS 11 Cb -0.16 -1.34 0.02 0.00 -0.13 0.00 0.00 32.58 30.97 2dm3 s HIS 11 CO 0.26 -0.45 1.34 -0.06 -2.47 0.00 0.00 174.74 173.36 2dm3 s PHE 12 N 1.02 2.42 0.04 3.88 0.08 -1.26 -2.32 117.98 121.84 2dm3 s PHE 12 Ca -0.06 0.53 -0.17 0.00 0.12 0.00 0.00 56.93 57.34 2dm3 s PHE 12 Cb -0.15 -4.41 -0.23 0.00 -0.57 0.00 0.00 43.02 37.67 2dm3 s PHE 12 CO -0.02 -1.83 1.15 -0.07 -0.10 0.00 0.00 175.22 174.35 2dm3 h LEU 13 N 12.51 0.71 -7.80 -0.37 3.38 -1.10 -3.43 115.31 119.21 2dm3 h LEU 13 Ca -0.26 -0.74 -0.60 0.00 0.09 0.00 0.00 57.88 56.36 2dm3 h LEU 13 Cb 1.08 -0.22 -0.37 0.00 0.09 0.00 0.00 40.66 41.25 2dm3 h LEU 13 CO 1.16 1.36 -0.82 -1.58 0.09 0.00 0.00 178.44 178.65 2dm3 s GLN 14 N -3.30 2.05 0.07 1.13 0.74 -1.17 -4.97 119.66 114.22 2dm3 s GLN 14 Ca -0.12 -0.71 0.08 0.00 0.05 0.00 0.00 55.36 54.66 2dm3 s GLN 14 Cb 0.05 -2.27 -0.03 0.00 1.10 0.00 0.00 33.01 31.87 2dm3 s GLN 14 CO 0.87 -0.36 -0.22 0.00 -0.55 0.00 0.00 175.29 175.02 2dm3 s ALA 15 N 1.45 1.93 1.23 1.58 0.00 -1.26 -0.95 121.76 125.73 2dm3 s ALA 15 Ca 0.01 -1.20 -0.20 0.00 0.00 0.00 0.00 51.96 50.57 2dm3 s ALA 15 Cb -0.15 -0.34 0.30 0.00 0.00 0.00 0.00 23.12 22.93 2dm3 s ALA 15 CO -0.09 0.42 1.11 -1.25 0.00 0.00 0.00 175.76 175.95 2dm3 s PRO 16 N -1.54 -1.41 0.00 0.00 0.04 -1.25 -5.05 135.00 125.78 2dm3 s PRO 16 Ca 0.09 -0.13 0.00 0.00 0.04 0.00 0.00 61.00 61.00 2dm3 s PRO 16 Cb -0.09 -1.58 0.00 0.00 0.04 0.00 0.00 34.50 32.87 2dm3 s PRO 16 CO 0.03 -3.83 0.00 0.41 0.04 0.00 0.00 177.00 173.66 2dm3 n GLY 17 N -0.93 5.55 3.49 0.56 0.00 -1.26 -4.89 105.19 107.71 2dm3 n GLY 17 Ca 0.14 -0.84 -0.43 0.00 0.00 0.00 0.00 46.02 44.89 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 1.04 6.28 0.27 1.61 -4.77 -1.25 -3.65 116.67 116.20 2dm3 s ASP 18 Ca 0.00 -0.61 0.08 0.00 -3.30 0.00 0.00 52.55 48.72 2dm3 s ASP 18 Cb 0.00 -2.38 -0.04 0.00 -1.09 0.00 0.00 42.92 39.41 2dm3 s ASP 18 CO 0.00 -1.13 0.15 -0.76 0.70 0.00 0.00 175.17 174.13 2dm3 s LEU 19 N 3.50 3.59 -0.06 2.11 1.43 -1.20 -4.98 118.68 123.07 2dm3 s LEU 19 Ca 0.24 -0.42 0.03 0.00 -1.03 0.00 0.00 54.13 52.95 2dm3 s LEU 19 Cb -0.15 -2.12 0.01 0.00 0.03 0.00 0.00 46.19 43.95 2dm3 s LEU 19 CO 0.16 -0.08 -0.14 -0.89 0.23 0.00 0.00 176.35 175.62 2dm3 s THR 20 N -2.22 1.29 -0.04 5.49 2.01 -1.26 -0.69 115.64 120.22 2dm3 s THR 20 Ca 0.34 -0.59 -0.02 0.00 0.31 0.00 0.00 61.69 61.73 2dm3 s THR 20 Cb -0.07 -1.16 0.02 0.00 0.01 0.00 0.00 72.50 71.30 2dm3 s THR 20 CO 0.24 0.39 0.09 -0.69 -0.69 0.00 0.00 174.62 173.95 2dm3 s VAL 21 N 0.50 -0.02 0.21 3.82 1.01 -0.75 -5.00 120.40 120.16 2dm3 s VAL 21 Ca -0.13 0.08 -0.30 0.00 0.00 0.00 0.00 61.98 61.63 2dm3 s VAL 21 Cb -0.15 -0.14 -0.08 0.00 0.00 0.00 0.00 36.38 36.00 2dm3 s VAL 21 CO 0.04 0.03 0.93 -1.58 0.00 0.00 0.00 175.10 174.53 2dm3 s GLN 22 N 0.49 4.80 0.11 2.72 0.74 -1.26 -1.93 119.66 125.33 2dm3 s GLN 22 Ca -0.04 1.46 -0.35 0.00 0.05 0.00 0.00 55.36 56.48 2dm3 s GLN 22 Cb -0.05 -3.30 -0.18 0.00 1.10 0.00 0.00 33.01 30.58 2dm3 s GLN 22 CO -0.02 0.45 1.01 -1.91 -0.55 0.00 0.00 175.29 174.27 2dm3 n GLU 23 N 1.80 0.49 -2.37 1.67 2.13 -0.12 -1.72 120.64 122.51 2dm3 n GLU 23 Ca -0.01 0.17 -0.04 0.00 0.66 0.00 0.00 57.16 57.94 2dm3 n GLU 23 Cb 0.48 -1.58 0.01 0.00 0.27 0.00 0.00 31.44 30.61 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 1.86 0.43 3.50 8.31 0.00 -0.19 -4.57 105.19 114.53 2dm3 n GLY 24 Ca 0.18 -0.62 -0.24 0.00 0.00 0.00 0.00 46.02 45.34 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 -4.69 1.77 -0.02 1.61 -0.14 -0.70 -4.76 119.74 112.82 2dm3 s LYS 25 Ca 0.05 -2.01 -0.26 0.00 -1.36 0.00 0.00 55.97 52.40 2dm3 s LYS 25 Cb -0.02 -0.99 -0.04 0.00 -1.68 0.00 0.00 37.83 35.09 2dm3 s LYS 25 CO 0.06 -0.21 0.80 -1.17 -0.76 0.00 0.00 175.35 174.07 2dm3 s LEU 26 N -3.56 4.37 -0.27 3.17 1.98 -1.26 -3.53 118.68 119.57 2dm3 s LEU 26 Ca 0.33 1.40 -0.01 0.00 -2.89 0.00 0.00 54.13 52.96 2dm3 s LEU 26 Cb 0.08 -3.27 0.08 0.00 0.66 0.00 0.00 46.19 43.74 2dm3 s LEU 26 CO 0.15 -0.12 0.05 0.00 -1.89 0.00 0.00 176.35 174.54 2dm3 s ARG 28 N 1.59 2.28 0.24 0.00 1.70 -1.26 -0.70 118.95 122.80 2dm3 s ARG 28 Ca 0.04 -0.88 0.07 0.00 -0.47 0.00 0.00 55.73 54.50 2dm3 s ARG 28 Cb -0.18 -2.33 -0.05 0.00 -0.57 0.00 0.00 34.95 31.83 2dm3 s ARG 28 CO -0.17 0.56 -0.11 -1.64 -1.08 0.00 0.00 175.30 172.87 2dm3 s MET 29 N -1.49 1.43 -0.01 3.89 -1.94 -1.02 -4.99 119.30 115.17 2dm3 s MET 29 Ca 0.16 -1.67 0.00 0.00 -1.71 0.00 0.00 55.69 52.47 2dm3 s MET 29 Cb -0.11 -1.14 0.01 0.00 2.01 0.00 0.00 34.83 35.59 2dm3 s MET 29 CO 0.07 0.13 -0.01 0.16 -0.01 0.00 0.00 175.02 175.36 2dm3 s ASP 30 N -3.37 0.18 -0.09 3.03 -4.77 -1.26 -3.62 116.67 106.77 2dm3 s ASP 30 Ca 0.26 -0.02 -0.04 0.00 -3.30 0.00 0.00 52.55 49.45 2dm3 s ASP 30 Cb 0.01 -0.05 0.04 0.00 -1.09 0.00 0.00 42.92 41.83 2dm3 s ASP 30 CO 0.09 -0.02 0.19 0.00 0.70 0.00 0.00 175.17 176.13 2dm3 s LYS 32 N 1.52 3.74 -0.03 0.00 2.36 -0.13 -2.89 119.74 124.32 2dm3 s LYS 32 Ca -0.06 -0.45 0.03 0.00 -2.55 0.00 0.00 55.97 52.94 2dm3 s LYS 32 Cb -0.11 -3.22 -0.00 0.00 -1.05 0.00 0.00 37.83 33.45 2dm3 s LYS 32 CO -0.07 0.01 -0.12 0.54 1.55 0.00 0.00 175.35 177.27 2dm3 s VAL 33 N 1.06 0.97 -0.12 4.02 0.11 -1.26 -0.39 120.40 124.80 2dm3 s VAL 33 Ca 0.03 -0.47 -0.04 0.00 -2.93 0.00 0.00 61.98 58.57 2dm3 s VAL 33 Cb -0.14 -0.85 -0.04 0.00 -1.53 0.00 0.00 36.38 33.82 2dm3 s VAL 33 CO 0.03 0.29 0.04 -0.55 -3.33 0.00 0.00 175.10 171.58 2dm3 s SER 34 N 0.08 5.50 0.00 3.54 0.15 -0.98 -4.75 113.70 117.24 2dm3 s SER 34 Ca -0.02 0.17 0.00 0.00 0.70 0.00 0.00 55.95 56.80 2dm3 s SER 34 Cb -0.09 -1.71 0.00 0.00 -1.71 0.00 0.00 66.02 62.51 2dm3 s SER 34 CO 0.01 0.33 0.00 0.61 1.20 0.00 0.00 173.24 175.38 2dm3 n GLY 35 N 2.51 2.21 2.86 9.45 0.00 -1.26 -2.92 105.19 118.03 2dm3 n GLY 35 Ca -0.18 -0.56 -0.16 0.00 0.00 0.00 0.00 46.02 45.12 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 0.14 1.20 0.99 2.96 -1.24 -3.69 118.68 119.04 2dm3 s LEU 36 Ca 0.00 0.32 -0.19 0.00 -0.22 0.00 0.00 54.13 54.04 2dm3 s LEU 36 Cb 0.00 0.29 0.29 0.00 0.50 0.00 0.00 46.19 47.27 2dm3 s LEU 36 CO 0.00 -0.22 1.11 -2.16 -1.32 0.00 0.00 176.35 173.76 2dm3 s PRO 37 N 1.99 -1.20 0.02 0.98 0.04 -1.26 -3.70 135.00 131.87 2dm3 s PRO 37 Ca -0.00 -0.06 -0.39 0.00 0.04 0.00 0.00 61.00 60.59 2dm3 s PRO 37 Cb -0.12 -1.60 -0.19 0.00 0.04 0.00 0.00 34.50 32.64 2dm3 s PRO 37 CO -0.06 -3.70 1.18 0.25 0.04 0.00 0.00 177.00 174.72 2dm3 n THR 38 N -4.75 0.00 -2.18 1.26 -2.24 -1.24 -4.82 114.28 100.31 2dm3 n THR 38 Ca 0.13 -0.00 -0.42 0.00 -2.27 0.00 0.00 64.05 61.49 2dm3 n THR 38 Cb 0.59 -0.32 -0.03 0.00 -2.10 0.00 0.00 70.33 68.48 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 0.27 4.27 -0.65 -0.78 0.04 -1.26 -4.93 135.00 131.95 2dm3 s PRO 39 Ca 0.89 2.02 -0.24 0.00 0.04 0.00 0.00 61.00 63.71 2dm3 s PRO 39 Cb -1.16 -3.58 0.05 0.00 0.04 0.00 0.00 34.50 29.85 2dm3 s PRO 39 CO 0.54 -0.60 1.05 -0.51 0.04 0.00 0.00 177.00 177.52 2dm3 s ASP 40 N 1.97 6.22 0.22 6.66 1.01 -1.08 -4.82 116.67 126.86 2dm3 s ASP 40 Ca 0.65 -0.66 0.06 0.00 0.71 0.00 0.00 52.55 53.32 2dm3 s ASP 40 Cb -0.33 -2.47 -0.04 0.00 1.01 0.00 0.00 42.92 41.10 2dm3 s ASP 40 CO 0.27 -1.50 0.16 -1.48 0.21 0.00 0.00 175.17 172.84 2dm3 s LEU 41 N 4.52 3.78 -0.03 1.23 2.34 -1.26 -1.34 118.68 127.91 2dm3 s LEU 41 Ca 0.28 -0.23 0.01 0.00 0.06 0.00 0.00 54.13 54.25 2dm3 s LEU 41 Cb -0.13 -2.34 0.02 0.00 -0.56 0.00 0.00 46.19 43.19 2dm3 s LEU 41 CO 0.14 0.00 -0.03 -0.44 -1.06 0.00 0.00 176.35 174.97 2dm3 s SER 42 N -3.57 0.67 0.37 1.48 0.01 -1.17 -4.94 113.70 106.55 2dm3 s SER 42 Ca 0.32 -0.08 -0.25 0.00 1.31 0.00 0.00 55.95 57.25 2dm3 s SER 42 Cb -0.09 -0.33 -0.10 0.00 0.21 0.00 0.00 66.02 65.72 2dm3 s SER 42 CO 0.24 -0.07 1.00 0.26 0.41 0.00 0.00 173.24 175.09 2dm3 s TRP 43 N 0.88 3.44 -0.04 2.43 0.52 -1.26 -2.88 118.94 122.03 2dm3 s TRP 43 Ca -0.10 1.70 -0.02 0.00 0.02 0.00 0.00 56.10 57.69 2dm3 s TRP 43 Cb -0.13 -3.03 0.03 0.00 -1.15 0.00 0.00 33.47 29.19 2dm3 s TRP 43 CO -0.01 -0.26 0.08 -0.65 0.02 0.00 0.00 176.95 176.13 2dm3 s GLN 44 N -2.35 -0.03 -0.35 4.98 -0.21 -0.69 -2.60 119.66 118.40 2dm3 s GLN 44 Ca 0.55 0.35 -0.07 0.00 0.02 0.00 0.00 55.36 56.21 2dm3 s GLN 44 Cb -0.20 -0.36 0.04 0.00 1.00 0.00 0.00 33.01 33.50 2dm3 s GLN 44 CO 0.25 -0.26 0.13 -1.17 -2.12 0.00 0.00 175.29 172.13 2dm3 s LEU 45 N 1.75 4.46 -0.52 2.90 2.96 0.41 -1.44 118.68 129.20 2dm3 s LEU 45 Ca -0.01 -1.15 -0.00 0.00 -0.22 0.00 0.00 54.13 52.74 2dm3 s LEU 45 Cb -0.12 -1.90 -0.00 0.00 0.50 0.00 0.00 46.19 44.66 2dm3 s LEU 45 CO -0.04 -0.35 0.44 -0.67 -1.32 0.00 0.00 176.35 174.40 2dm3 n ASP 46 N 4.85 -2.11 0.00 3.68 2.03 -1.25 -2.89 116.55 120.86 2dm3 n ASP 46 Ca -0.12 -0.27 0.00 0.00 0.52 0.00 0.00 54.79 54.92 2dm3 n ASP 46 Cb 0.45 -2.53 0.00 0.00 -0.72 0.00 0.00 41.12 38.32 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 -1.07 0.06 3.34 0.27 0.00 -1.26 -4.94 105.19 101.59 2dm3 n GLY 47 Ca -0.12 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.67 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 -1.72 1.30 -0.07 1.61 -0.14 -1.14 -5.10 119.74 114.48 2dm3 s LYS 48 Ca 0.00 -1.41 -0.30 0.00 -1.36 0.00 0.00 55.97 52.91 2dm3 s LYS 48 Cb 0.00 -1.42 -0.04 0.00 -1.68 0.00 0.00 37.83 34.69 2dm3 s LYS 48 CO 0.00 0.30 1.50 -1.25 -0.76 0.00 0.00 175.35 175.14 2dm3 s PRO 49 N -2.70 4.21 -0.50 -1.68 0.04 -1.26 0.16 135.00 133.27 2dm3 s PRO 49 Ca 0.16 2.01 -0.21 0.00 0.04 0.00 0.00 61.00 63.00 2dm3 s PRO 49 Cb -0.06 -3.84 0.04 0.00 0.04 0.00 0.00 34.50 30.67 2dm3 s PRO 49 CO 0.07 -0.76 0.71 0.54 0.04 0.00 0.00 177.00 177.60 2dm3 s VAL 50 N 3.58 4.73 0.33 -0.36 0.11 -1.07 -4.76 120.40 122.95 2dm3 s VAL 50 Ca 0.67 -0.12 -0.13 0.00 -2.93 0.00 0.00 61.98 59.47 2dm3 s VAL 50 Cb -0.30 -4.34 -0.08 0.00 -1.53 0.00 0.00 36.38 30.13 2dm3 s VAL 50 CO 0.25 -0.83 0.71 -0.13 -3.33 0.00 0.00 175.10 171.77 2dm3 s ARG 51 N 3.03 3.91 0.31 1.54 3.00 -1.26 -4.80 118.95 124.68 2dm3 s ARG 51 Ca 0.21 0.55 -0.29 0.00 0.00 0.00 0.00 55.73 56.21 2dm3 s ARG 51 Cb -0.16 -2.46 -0.10 0.00 0.00 0.00 0.00 34.95 32.23 2dm3 s ARG 51 CO 0.16 0.14 1.23 -1.25 0.00 0.00 0.00 175.30 175.58 2dm3 s PRO 52 N -3.17 4.46 0.20 3.54 0.04 -1.26 -4.90 135.00 133.91 2dm3 s PRO 52 Ca 0.52 2.06 -0.00 0.00 0.04 0.00 0.00 61.00 63.62 2dm3 s PRO 52 Cb -0.10 -3.12 -0.04 0.00 0.04 0.00 0.00 34.50 31.27 2dm3 s PRO 52 CO 0.21 -0.04 0.11 0.34 0.04 0.00 0.00 177.00 177.66 2dm3 s ASP 53 N -0.59 0.40 0.61 6.66 2.15 0.14 -4.93 116.67 121.11 2dm3 s ASP 53 Ca 0.48 -1.36 0.26 0.00 0.43 0.00 0.00 52.55 52.35 2dm3 s ASP 53 Cb -0.37 0.32 0.91 0.00 -0.30 0.00 0.00 42.92 43.48 2dm3 s ASP 53 CO 0.48 -0.80 1.32 0.77 -0.17 0.00 0.00 175.17 176.77 2dm3 h SER 54 N 2.61 0.00 0.00 -0.34 4.64 -1.96 0.20 113.55 118.70 2dm3 h SER 54 Ca -0.36 0.00 -0.36 0.00 -0.47 0.00 0.00 61.79 60.60 2dm3 h SER 54 Cb 1.24 0.00 -0.05 0.00 -0.31 0.00 0.00 62.40 63.28 2dm3 h SER 54 CO 0.56 0.00 -2.18 0.00 -0.87 0.00 0.00 176.83 174.33 2dm3 n ALA 55 N -2.22 1.36 -2.58 5.18 0.00 -1.26 -4.85 120.51 116.13 2dm3 n ALA 55 Ca 0.22 -0.95 -0.43 0.00 0.00 0.00 0.00 53.44 52.28 2dm3 n ALA 55 Cb 1.48 0.16 -0.02 0.00 0.00 0.00 0.00 19.45 21.07 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 -2.50 2.72 -0.18 0.00 3.76 0.06 -2.16 115.29 116.99 2dm3 s HIS 56 Ca -0.34 0.61 -0.02 0.00 -0.15 0.00 0.00 55.06 55.16 2dm3 s HIS 56 Cb 0.12 -4.47 -0.01 0.00 1.11 0.00 0.00 32.58 29.33 2dm3 s HIS 56 CO 0.43 -1.41 -0.09 0.21 -0.85 0.00 0.00 174.74 173.02 2dm3 s LYS 57 N 4.66 3.34 -0.23 1.40 2.20 0.00 0.24 119.74 131.35 2dm3 s LYS 57 Ca 0.47 -0.67 -0.12 0.00 -0.36 0.00 0.00 55.97 55.29 2dm3 s LYS 57 Cb -0.07 -2.81 -0.05 0.00 -1.51 0.00 0.00 37.83 33.39 2dm3 s LYS 57 CO 0.30 -0.04 0.23 -1.64 -0.36 0.00 0.00 175.35 173.84 2dm3 s MET 58 N 1.01 4.09 -0.03 4.03 -1.94 -1.26 -1.71 119.30 123.50 2dm3 s MET 58 Ca -0.01 -0.13 -0.02 0.00 -1.71 0.00 0.00 55.69 53.82 2dm3 s MET 58 Cb -0.15 -3.55 -0.04 0.00 2.01 0.00 0.00 34.83 33.11 2dm3 s MET 58 CO -0.01 0.02 0.10 -0.51 -0.01 0.00 0.00 175.02 174.60 2dm3 s LEU 59 N 1.18 4.00 -0.24 -0.03 1.02 -0.38 -5.02 118.68 119.21 2dm3 s LEU 59 Ca 0.11 0.22 -0.02 0.00 0.02 0.00 0.00 54.13 54.45 2dm3 s LEU 59 Cb -0.14 -2.26 0.08 0.00 0.02 0.00 0.00 46.19 43.89 2dm3 s LEU 59 CO 0.06 0.30 0.06 -0.69 0.02 0.00 0.00 176.35 176.10 2dm3 s VAL 60 N -1.16 0.54 0.30 -1.59 1.01 -1.26 -2.92 120.40 115.31 2dm3 s VAL 60 Ca 0.22 -0.81 -0.23 0.00 0.00 0.00 0.00 61.98 61.15 2dm3 s VAL 60 Cb -0.12 -1.19 -0.09 0.00 0.00 0.00 0.00 36.38 34.97 2dm3 s VAL 60 CO 0.12 -0.40 0.87 -0.13 0.00 0.00 0.00 175.10 175.56 2dm3 s ARG 61 N 1.83 4.45 0.16 2.72 3.00 -0.89 -4.97 118.95 125.24 2dm3 s ARG 61 Ca 0.03 1.15 -0.19 0.00 0.00 0.00 0.00 55.73 56.73 2dm3 s ARG 61 Cb -0.17 -2.79 0.08 0.00 0.00 0.00 0.00 34.95 32.08 2dm3 s ARG 61 CO -0.16 0.30 1.65 1.49 0.00 0.00 0.00 175.30 178.57 2dm3 h GLU 62 N 3.17 -0.10 -0.68 3.54 4.57 -2.01 -1.70 114.58 121.37 2dm3 h GLU 62 Ca -0.47 0.01 0.14 0.00 -1.18 0.00 0.00 59.36 57.85 2dm3 h GLU 62 Cb 1.19 0.02 -0.13 0.00 -0.16 0.00 0.00 28.75 29.67 2dm3 h GLU 62 CO 0.65 -0.07 -0.17 -2.95 -1.18 0.00 0.00 179.01 175.29 2dm3 h ASN 63 N -0.10 -0.64 0.00 1.04 7.08 -2.03 -3.45 115.58 117.47 2dm3 h ASN 63 Ca 0.18 0.21 0.00 0.00 -3.08 0.00 0.00 56.30 53.61 2dm3 h ASN 63 Cb 0.38 0.43 0.00 0.00 -2.08 0.00 0.00 38.32 37.05 2dm3 h ASN 63 CO -0.43 -0.23 0.00 0.61 -2.08 0.00 0.00 177.43 175.30 2dm3 n GLY 64 N -1.46 0.63 3.72 9.14 0.00 -0.64 -4.89 105.19 111.69 2dm3 n GLY 64 Ca 0.09 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.69 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 2.56 0.11 1.61 1.01 -1.26 -4.73 120.40 119.71 2dm3 s VAL 65 Ca 0.00 0.42 0.08 0.00 0.00 0.00 0.00 61.98 62.47 2dm3 s VAL 65 Cb 0.00 -3.27 -0.04 0.00 0.00 0.00 0.00 36.38 33.07 2dm3 s VAL 65 CO 0.00 0.04 -0.12 -1.00 0.00 0.00 0.00 175.10 174.02 2dm3 s HIS 66 N 0.90 2.68 -0.05 5.22 3.76 -1.14 -2.10 115.29 124.55 2dm3 s HIS 66 Ca 0.68 -0.19 -0.07 0.00 -0.15 0.00 0.00 55.06 55.33 2dm3 s HIS 66 Cb -0.44 -1.40 0.01 0.00 1.11 0.00 0.00 32.58 31.86 2dm3 s HIS 66 CO 0.34 0.42 0.18 -1.12 -0.85 0.00 0.00 174.74 173.71 2dm3 s SER 67 N -2.21 -0.14 -0.28 1.40 0.01 -1.15 -2.43 113.70 108.89 2dm3 s SER 67 Ca 0.20 0.23 0.00 0.00 1.31 0.00 0.00 55.95 57.70 2dm3 s SER 67 Cb -0.11 0.34 0.05 0.00 0.21 0.00 0.00 66.02 66.52 2dm3 s SER 67 CO 0.13 -0.15 -0.05 -0.22 0.41 0.00 0.00 173.24 173.36 2dm3 s LEU 68 N -0.30 3.71 -0.22 2.44 2.96 -1.24 -1.24 118.68 124.79 2dm3 s LEU 68 Ca -0.04 -1.32 -0.07 0.00 -0.22 0.00 0.00 54.13 52.48 2dm3 s LEU 68 Cb -0.03 -1.64 -0.03 0.00 0.50 0.00 0.00 46.19 44.98 2dm3 s LEU 68 CO 0.01 -0.23 0.06 -0.63 -1.32 0.00 0.00 176.35 174.24 2dm3 s ILE 69 N 1.19 4.47 -0.15 6.68 1.01 -0.69 -2.45 121.20 131.26 2dm3 s ILE 69 Ca -0.07 -0.13 0.01 0.00 0.00 0.00 0.00 60.65 60.46 2dm3 s ILE 69 Cb -0.20 -3.05 -0.00 0.00 0.01 0.00 0.00 42.46 39.22 2dm3 s ILE 69 CO -0.03 0.39 -0.16 -0.63 0.00 0.00 0.00 174.94 174.51 2dm3 s ILE 70 N 1.05 2.58 -0.29 2.92 1.01 0.13 -0.82 121.20 127.77 2dm3 s ILE 70 Ca 0.04 -0.80 -0.15 0.00 0.00 0.00 0.00 60.65 59.74 2dm3 s ILE 70 Cb -0.14 -2.08 0.15 0.00 0.01 0.00 0.00 42.46 40.39 2dm3 s ILE 70 CO 0.03 0.52 0.91 -0.70 0.00 0.00 0.00 174.94 175.70 2dm3 s GLU 71 N 0.80 0.40 0.56 2.79 -6.30 -0.92 -1.97 118.70 114.06 2dm3 s GLU 71 Ca -0.06 0.85 -0.09 0.00 -2.50 0.00 0.00 54.97 53.17 2dm3 s GLU 71 Cb -0.15 0.34 0.14 0.00 0.00 0.00 0.00 34.13 34.46 2dm3 s GLU 71 CO -0.00 -0.11 0.49 -0.35 0.02 0.00 0.00 175.26 175.31 2dm3 n PRO 72 N 4.52 -1.98 -5.09 4.30 -0.04 -1.26 -4.28 135.00 131.17 2dm3 n PRO 72 Ca -0.14 -0.79 -0.28 0.00 -0.04 0.00 0.00 63.50 62.25 2dm3 n PRO 72 Cb 0.54 -0.74 -0.16 0.00 -0.04 0.00 0.00 33.50 33.11 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 -1.90 1.74 0.49 0.52 1.01 -1.23 -4.85 120.40 116.19 2dm3 s VAL 73 Ca 0.32 -0.93 0.03 0.00 0.00 0.00 0.00 61.98 61.40 2dm3 s VAL 73 Cb -0.03 -1.46 -0.02 0.00 0.00 0.00 0.00 36.38 34.87 2dm3 s VAL 73 CO 0.25 0.49 0.09 0.42 0.00 0.00 0.00 175.10 176.35 2dm3 s THR 74 N -0.43 1.48 0.29 3.92 -4.23 -1.26 -1.03 115.64 114.39 2dm3 s THR 74 Ca 0.06 -1.88 0.27 0.00 -1.18 0.00 0.00 61.69 58.95 2dm3 s THR 74 Cb -0.09 -2.37 0.28 0.00 1.34 0.00 0.00 72.50 71.66 2dm3 s THR 74 CO -0.00 0.00 1.97 -1.28 -0.54 0.00 0.00 174.62 174.77 2dm3 h SER 75 N 1.32 0.00 1.31 3.99 0.87 -1.99 -1.99 113.55 117.06 2dm3 h SER 75 Ca -0.43 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.13 2dm3 h SER 75 Cb 1.30 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.26 2dm3 h SER 75 CO 0.72 0.16 0.00 -0.09 -0.53 0.00 0.00 176.83 177.09 2dm3 h ARG 76 N 0.00 0.00 0.00 2.24 9.65 -2.03 -3.04 114.38 121.20 2dm3 h ARG 76 Ca -0.00 0.00 -0.02 0.00 -1.10 0.00 0.00 59.98 58.86 2dm3 h ARG 76 Cb 0.51 0.00 -0.00 0.00 -1.39 0.00 0.00 29.97 29.08 2dm3 h ARG 76 CO 0.02 0.00 -0.09 0.22 2.80 0.00 0.00 179.97 182.92 2dm3 h ASP 77 N 0.00 0.00 -3.11 -3.80 3.58 -1.76 -3.42 116.42 107.91 2dm3 h ASP 77 Ca 0.00 0.00 -0.53 0.00 0.42 0.00 0.00 57.03 56.92 2dm3 h ASP 77 Cb 0.66 0.00 0.01 0.00 1.72 0.00 0.00 39.33 41.72 2dm3 h ASP 77 CO 0.00 0.09 0.63 0.00 -2.88 0.00 0.00 179.24 177.08 2dm3 s ALA 78 N -4.19 3.47 0.00 -0.78 0.00 -1.15 -4.94 121.76 114.18 2dm3 s ALA 78 Ca -0.03 0.96 0.00 0.00 0.00 0.00 0.00 51.96 52.89 2dm3 s ALA 78 Cb 0.13 -3.48 0.00 0.00 0.00 0.00 0.00 23.12 19.77 2dm3 s ALA 78 CO 0.56 -0.51 0.00 0.41 0.00 0.00 0.00 175.76 176.22 2dm3 n GLY 79 N 3.33 -1.83 3.33 0.00 0.00 -1.25 -5.03 105.19 103.75 2dm3 n GLY 79 Ca 0.10 -1.14 -0.46 0.00 0.00 0.00 0.00 46.02 44.52 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 -2.45 5.12 -0.64 -0.61 -1.09 -1.26 -3.34 121.20 116.93 2dm3 s ILE 80 Ca 0.00 -1.44 -0.27 0.00 -2.23 0.00 0.00 60.65 56.70 2dm3 s ILE 80 Cb 0.00 -4.40 0.02 0.00 -1.58 0.00 0.00 42.46 36.50 2dm3 s ILE 80 CO 0.00 -0.97 1.36 -0.31 -1.23 0.00 0.00 174.94 173.79 2dm3 s TYR 81 N 1.81 2.29 -0.24 3.97 2.02 -1.15 -3.89 117.35 122.16 2dm3 s TYR 81 Ca 0.07 0.28 -0.08 0.00 -0.37 0.00 0.00 57.07 56.97 2dm3 s TYR 81 Cb -0.26 -4.49 -0.04 0.00 -0.40 0.00 0.00 41.96 36.77 2dm3 s TYR 81 CO 0.03 -1.97 0.10 0.99 -1.57 0.00 0.00 175.55 173.12 2dm3 s THR 82 N 6.00 4.72 0.04 -0.71 2.01 -0.52 -3.52 115.64 123.65 2dm3 s THR 82 Ca 0.45 -0.04 0.07 0.00 0.31 0.00 0.00 61.69 62.48 2dm3 s THR 82 Cb -0.09 -3.20 -0.03 0.00 0.01 0.00 0.00 72.50 69.19 2dm3 s THR 82 CO 0.21 0.34 -0.17 0.00 -0.69 0.00 0.00 174.62 174.31 2dm3 s ILE 84 N -0.93 1.77 -0.48 0.00 1.09 -1.14 -2.21 121.20 119.30 2dm3 s ILE 84 Ca 0.15 -1.59 -0.23 0.00 -1.10 0.00 0.00 60.65 57.87 2dm3 s ILE 84 Cb -0.11 -2.09 0.03 0.00 -1.06 0.00 0.00 42.46 39.23 2dm3 s ILE 84 CO 0.06 -0.26 0.83 0.00 -0.10 0.00 0.00 174.94 175.46 2dm3 s ALA 85 N 1.24 3.26 -0.30 9.38 0.00 0.28 -3.04 121.76 132.59 2dm3 s ALA 85 Ca -0.01 -1.06 -0.07 0.00 0.00 0.00 0.00 51.96 50.82 2dm3 s ALA 85 Cb -0.19 -3.55 0.01 0.00 0.00 0.00 0.00 23.12 19.40 2dm3 s ALA 85 CO -0.08 -2.05 0.08 0.99 0.00 0.00 0.00 175.76 174.69 2dm3 s THR 86 N 3.46 3.90 0.17 0.00 2.01 -0.45 0.05 115.64 124.78 2dm3 s THR 86 Ca 0.30 -0.74 0.10 0.00 0.31 0.00 0.00 61.69 61.67 2dm3 s THR 86 Cb -0.12 -3.02 -0.04 0.00 0.01 0.00 0.00 72.50 69.32 2dm3 s THR 86 CO 0.22 0.07 -0.20 0.21 -0.69 0.00 0.00 174.62 174.23 2dm3 s ASN 87 N 1.48 3.69 0.36 3.53 2.47 0.12 -2.62 114.94 123.97 2dm3 s ASN 87 Ca 0.02 -0.73 0.25 0.00 0.42 0.00 0.00 52.86 52.82 2dm3 s ASN 87 Cb -0.17 -0.41 1.24 0.00 -1.45 0.00 0.00 41.25 40.46 2dm3 s ASN 87 CO 0.02 0.13 1.33 0.54 -3.72 0.00 0.00 177.10 175.41 2dm3 n ARG 88 N 0.39 -0.04 0.23 0.43 5.12 -1.26 -0.21 116.66 121.32 2dm3 n ARG 88 Ca -0.13 1.10 -0.09 0.00 -1.93 0.00 0.00 57.85 56.79 2dm3 n ARG 88 Cb 0.55 -2.11 -0.04 0.00 -1.16 0.00 0.00 32.46 29.70 2dm3 n ARG 88 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 2dm3 h ALA 89 N 1.45 -0.78 -3.00 7.54 0.00 -1.86 -3.50 119.26 119.12 2dm3 h ALA 89 Ca 0.74 -0.13 0.00 0.00 0.00 0.00 0.00 54.91 55.52 2dm3 h ALA 89 Cb 2.28 0.24 0.00 0.00 0.00 0.00 0.00 17.79 20.31 2dm3 h ALA 89 CO -0.47 -0.73 0.00 0.41 0.00 0.00 0.00 179.25 178.46 2dm3 n GLY 90 N -0.20 4.35 3.55 0.00 0.00 0.71 -4.98 105.19 108.62 2dm3 n GLY 90 Ca -0.08 -0.41 -0.16 0.00 0.00 0.00 0.00 46.02 45.37 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 4.80 0.96 0.18 1.61 0.74 -1.26 0.11 119.66 126.79 2dm3 s GLN 91 Ca 0.00 0.52 -0.06 0.00 0.05 0.00 0.00 55.36 55.87 2dm3 s GLN 91 Cb 0.00 0.46 -0.02 0.00 1.10 0.00 0.00 33.01 34.54 2dm3 s GLN 91 CO 0.00 -0.24 0.23 -0.80 -0.55 0.00 0.00 175.29 173.93 2dm3 s ASN 92 N -0.60 0.11 0.05 6.67 -0.87 0.11 -4.90 114.94 115.50 2dm3 s ASN 92 Ca -0.07 -1.08 -0.19 0.00 -1.57 0.00 0.00 52.86 49.95 2dm3 s ASN 92 Cb -0.02 0.42 0.04 0.00 -0.02 0.00 0.00 41.25 41.66 2dm3 s ASN 92 CO 0.06 -0.88 0.43 -0.44 -2.57 0.00 0.00 177.10 173.70 2dm3 s SER 93 N -3.04 -0.31 0.05 -1.22 0.01 -1.26 0.10 113.70 108.03 2dm3 s SER 93 Ca 0.25 0.02 -0.02 0.00 1.31 0.00 0.00 55.95 57.51 2dm3 s SER 93 Cb 0.04 0.44 -0.03 0.00 0.21 0.00 0.00 66.02 66.68 2dm3 s SER 93 CO 0.05 -0.68 0.01 0.72 0.41 0.00 0.00 173.24 173.74 2dm3 s PHE 94 N -2.52 0.44 0.15 2.43 -0.12 -0.94 -5.01 117.98 112.41 2dm3 s PHE 94 Ca -0.05 -0.94 0.11 0.00 -0.05 0.00 0.00 56.93 56.00 2dm3 s PHE 94 Cb -0.01 -0.32 -0.04 0.00 -0.63 0.00 0.00 43.02 42.02 2dm3 s PHE 94 CO -0.03 -0.39 -0.24 -1.54 -0.05 0.00 0.00 175.22 172.97 2dm3 s SER 95 N -2.79 3.49 0.08 1.98 1.04 -1.26 -2.96 113.70 113.28 2dm3 s SER 95 Ca 0.05 -0.75 -0.14 0.00 0.48 0.00 0.00 55.95 55.59 2dm3 s SER 95 Cb 0.06 -0.30 0.02 0.00 0.10 0.00 0.00 66.02 65.90 2dm3 s SER 95 CO -0.09 0.16 0.33 -1.48 0.98 0.00 0.00 173.24 173.13 2dm3 s LEU 96 N -2.30 0.75 0.04 2.42 0.05 -1.23 -4.94 118.68 113.47 2dm3 s LEU 96 Ca 0.17 -0.30 0.07 0.00 0.05 0.00 0.00 54.13 54.12 2dm3 s LEU 96 Cb -0.09 1.52 -0.02 0.00 -2.05 0.00 0.00 46.19 45.54 2dm3 s LEU 96 CO 0.08 -0.73 -0.20 -0.70 -0.55 0.00 0.00 176.35 174.25 2dm3 s GLU 97 N -3.24 1.37 -0.05 1.48 2.12 -1.24 -2.92 118.70 116.22 2dm3 s GLU 97 Ca -0.00 -0.93 0.01 0.00 0.36 0.00 0.00 54.97 54.41 2dm3 s GLU 97 Cb 0.01 -1.48 0.02 0.00 0.26 0.00 0.00 34.13 32.94 2dm3 s GLU 97 CO -0.08 0.38 -0.05 -1.17 -0.54 0.00 0.00 175.26 173.80 2dm3 s LEU 98 N -1.17 1.31 -0.01 2.70 2.96 -1.21 -3.26 118.68 120.01 2dm3 s LEU 98 Ca 0.07 -0.15 -0.01 0.00 -0.22 0.00 0.00 54.13 53.83 2dm3 s LEU 98 Cb -0.09 -0.51 -0.04 0.00 0.50 0.00 0.00 46.19 46.06 2dm3 s LEU 98 CO 0.02 -0.06 0.08 -0.69 -1.32 0.00 0.00 176.35 174.38 2dm3 s VAL 99 N 0.98 4.73 -0.03 1.68 1.01 0.13 -3.83 120.40 125.08 2dm3 s VAL 99 Ca -0.10 -0.40 0.02 0.00 0.00 0.00 0.00 61.98 61.51 2dm3 s VAL 99 Cb -0.14 -3.16 0.00 0.00 0.00 0.00 0.00 36.38 33.08 2dm3 s VAL 99 CO -0.00 0.36 -0.09 0.54 0.00 0.00 0.00 175.10 175.90 2dm3 s VAL 100 N -1.19 0.82 -0.20 2.92 0.11 -1.26 -1.81 120.40 119.80 2dm3 s VAL 100 Ca 0.23 -0.37 0.01 0.00 -2.93 0.00 0.00 61.98 58.91 2dm3 s VAL 100 Cb -0.12 -0.73 0.02 0.00 -1.53 0.00 0.00 36.38 34.02 2dm3 s VAL 100 CO 0.14 0.26 -0.17 0.00 -3.33 0.00 0.00 175.10 171.99 2dm3 s ALA 101 N 0.23 2.42 0.37 1.54 0.00 -0.81 -4.94 121.76 120.56 2dm3 s ALA 101 Ca -0.04 -1.28 -0.27 0.00 0.00 0.00 0.00 51.96 50.38 2dm3 s ALA 101 Cb -0.09 -1.30 -0.12 0.00 0.00 0.00 0.00 23.12 21.61 2dm3 s ALA 101 CO 0.01 -0.46 1.18 0.00 0.00 0.00 0.00 175.76 176.49 2dm3 n ALA 102 N 4.63 0.81 -0.27 0.00 0.00 -1.26 -0.95 120.51 123.46 2dm3 n ALA 102 Ca -0.20 0.32 0.04 0.00 0.00 0.00 0.00 53.44 53.59 2dm3 n ALA 102 Cb 0.49 -2.18 0.09 0.00 0.00 0.00 0.00 19.45 17.85 2dm3 n ALA 102 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.50 177.86 2dm3 n LYS 103 N 0.38 -0.09 -3.55 0.00 2.85 -1.26 -4.67 118.16 111.83 2dm3 n LYS 103 Ca 0.07 1.16 -0.08 0.00 -1.05 0.00 0.00 58.31 58.41 2dm3 n LYS 103 Cb 0.37 -1.74 -0.03 0.00 -0.65 0.00 0.00 35.03 32.98 2dm3 n LYS 103 CO 0.00 0.00 0.00 -1.83 -0.05 0.00 0.00 177.40 175.52 2dm3 s GLU 104 N -5.90 0.65 -0.54 -1.58 -1.05 -1.26 -5.03 118.70 103.98 2dm3 s GLU 104 Ca -0.11 -0.11 0.04 0.00 -0.15 0.00 0.00 54.97 54.65 2dm3 s GLU 104 Cb 0.19 0.30 0.39 0.00 -0.44 0.00 0.00 34.13 34.57 2dm3 s GLU 104 CO 0.57 -0.26 1.16 0.43 0.95 0.00 0.00 175.26 178.12 2dm3 n SER 105 N 0.14 4.96 -2.73 0.83 7.64 -1.26 -4.86 113.62 118.34 2dm3 n SER 105 Ca -0.08 -3.72 -0.03 0.00 1.01 0.00 0.00 58.87 56.05 2dm3 n SER 105 Cb 0.60 -0.56 0.02 0.00 -1.01 0.00 0.00 64.21 63.25 2dm3 n SER 105 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 2dm3 s GLY 106 N -3.25 -1.59 -0.31 0.23 0.00 -1.26 -5.08 107.32 96.06 2dm3 s GLY 106 Ca 0.48 0.14 -0.29 0.00 0.00 0.00 0.00 44.72 45.05 2dm3 s GLY 106 CO -0.19 4.00 1.67 2.56 0.00 0.00 0.00 173.10 181.13 2dm3 s PRO 107 N 0.98 3.54 -1.42 2.90 0.04 -1.26 -3.36 135.00 136.42 2dm3 s PRO 107 Ca 0.26 1.42 -0.15 0.00 0.04 0.00 0.00 61.00 62.58 2dm3 s PRO 107 Cb 0.06 -4.11 0.13 0.00 0.04 0.00 0.00 34.50 30.62 2dm3 s PRO 107 CO -0.08 -1.61 0.56 0.43 0.04 0.00 0.00 177.00 176.34 2dm3 n SER 108 N 9.39 -2.89 -4.83 6.66 7.64 -1.26 -4.90 113.62 123.43 2dm3 n SER 108 Ca 0.20 -0.69 -0.38 0.00 1.01 0.00 0.00 58.87 59.01 2dm3 n SER 108 Cb 0.46 -2.42 -0.06 0.00 -1.01 0.00 0.00 64.21 61.18 2dm3 n SER 108 CO 0.00 0.00 0.00 -0.94 -3.01 0.00 0.00 175.04 171.09 2dm3 s SER 109 N -2.94 6.91 0.00 6.43 1.04 -1.21 -5.32 113.70 118.61 2dm3 s SER 109 Ca 0.57 1.09 0.00 0.00 0.48 0.00 0.00 55.95 58.09 2dm3 s SER 109 Cb -0.32 -2.30 0.00 0.00 0.10 0.00 0.00 66.02 63.51 2dm3 s SER 109 CO 0.70 0.29 0.00 0.61 0.98 0.00 0.00 173.24 175.82