#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2yr3 s SER 2 N 0.00 2.44 0.31 1.61 0.15 -1.26 -5.16 113.70 111.78 2yr3 s SER 2 Ca 0.00 -1.35 0.07 0.00 0.70 0.00 0.00 55.95 55.36 2yr3 s SER 2 Cb 0.00 -0.10 -0.02 0.00 -1.71 0.00 0.00 66.02 64.19 2yr3 s SER 2 CO 0.00 -0.57 0.34 -0.94 1.20 0.00 0.00 173.24 173.26 2yr3 s SER 3 N -3.48 5.68 0.00 5.45 1.04 -1.26 -5.10 113.70 116.04 2yr3 s SER 3 Ca 0.35 -0.28 0.00 0.00 0.48 0.00 0.00 55.95 56.51 2yr3 s SER 3 Cb 0.08 -1.25 0.00 0.00 0.10 0.00 0.00 66.02 64.95 2yr3 s SER 3 CO 0.15 -0.28 0.00 0.61 0.98 0.00 0.00 173.24 174.70 2yr3 n GLY 4 N -1.42 2.34 3.41 7.32 0.00 -1.26 -5.15 105.19 110.42 2yr3 n GLY 4 Ca -0.03 -0.20 -0.33 0.00 0.00 0.00 0.00 46.02 45.45 2yr3 n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2yr3 s SER 5 N 2.00 4.10 -0.53 1.61 0.01 -1.26 -5.06 113.70 114.57 2yr3 s SER 5 Ca 0.00 -0.28 -0.27 0.00 1.31 0.00 0.00 55.95 56.71 2yr3 s SER 5 Cb 0.00 -1.48 -0.02 0.00 0.21 0.00 0.00 66.02 64.74 2yr3 s SER 5 CO 0.00 0.20 1.79 -0.55 0.41 0.00 0.00 173.24 175.09 2yr3 s SER 6 N 0.12 5.55 0.00 2.44 0.15 -1.26 -4.63 113.70 116.07 2yr3 s SER 6 Ca -0.06 0.61 0.00 0.00 0.70 0.00 0.00 55.95 57.20 2yr3 s SER 6 Cb -0.15 -2.53 0.00 0.00 -1.71 0.00 0.00 66.02 61.63 2yr3 s SER 6 CO 0.04 -2.11 0.00 0.61 1.20 0.00 0.00 173.24 172.98 2yr3 n GLY 7 N 5.56 2.83 3.74 9.45 0.00 -1.26 -5.12 105.19 120.39 2yr3 n GLY 7 Ca 0.20 -0.75 -0.31 0.00 0.00 0.00 0.00 46.02 45.16 2yr3 n GLY 7 CO 0.00 0.00 0.00 -3.16 0.00 0.00 0.00 173.32 170.16 2yr3 s MET 8 N -2.74 1.98 0.83 1.61 0.00 -1.26 -5.03 119.30 114.68 2yr3 s MET 8 Ca 0.00 1.34 -0.12 0.00 0.00 0.00 0.00 55.69 56.92 2yr3 s MET 8 Cb 0.00 -1.85 0.12 0.00 0.00 0.00 0.00 34.83 33.10 2yr3 s MET 8 CO 0.00 -1.88 1.18 -1.21 0.00 0.00 0.00 175.02 173.11 2yr3 s GLU 9 N -4.66 1.56 0.26 3.16 2.02 -1.26 -4.99 118.70 114.79 2yr3 s GLU 9 Ca 0.64 -0.20 -0.15 0.00 0.02 0.00 0.00 54.97 55.28 2yr3 s GLU 9 Cb -0.20 -1.98 0.00 0.00 0.10 0.00 0.00 34.13 32.05 2yr3 s GLU 9 CO 0.54 -1.79 0.56 0.14 0.02 0.00 0.00 175.26 174.73 2yr3 s VAL 10 N -3.59 0.00 0.23 2.63 -7.23 -0.43 -4.92 120.40 107.08 2yr3 s VAL 10 Ca 0.66 -1.28 -0.05 0.00 -1.81 0.00 0.00 61.98 59.50 2yr3 s VAL 10 Cb -0.08 -2.17 -0.06 0.00 0.56 0.00 0.00 36.38 34.63 2yr3 s VAL 10 CO 0.49 0.00 0.49 0.00 -0.31 0.00 0.00 175.10 175.77 2yr3 s ALA 11 N -3.91 3.68 0.32 1.32 0.00 -1.26 -2.45 121.76 119.47 2yr3 s ALA 11 Ca 0.19 -0.54 -0.28 0.00 0.00 0.00 0.00 51.96 51.33 2yr3 s ALA 11 Cb -0.02 -2.24 -0.10 0.00 0.00 0.00 0.00 23.12 20.76 2yr3 s ALA 11 CO 0.09 0.43 1.22 -1.25 0.00 0.00 0.00 175.76 176.25 2yr3 s PRO 12 N -3.15 4.41 0.15 0.00 0.04 -1.26 -4.12 135.00 131.06 2yr3 s PRO 12 Ca 0.43 2.04 -0.24 0.00 0.04 0.00 0.00 61.00 63.27 2yr3 s PRO 12 Cb -0.11 -3.06 0.07 0.00 0.04 0.00 0.00 34.50 31.44 2yr3 s PRO 12 CO 0.27 -0.08 0.68 0.45 0.04 0.00 0.00 177.00 178.36 2yr3 s SER 13 N -0.69 -0.48 -0.19 6.66 0.15 0.08 -4.54 113.70 114.70 2yr3 s SER 13 Ca 0.48 -0.09 -0.03 0.00 0.70 0.00 0.00 55.95 57.01 2yr3 s SER 13 Cb -0.36 0.57 -0.01 0.00 -1.71 0.00 0.00 66.02 64.51 2yr3 s SER 13 CO 0.47 -0.95 -0.07 -0.36 1.20 0.00 0.00 173.24 173.53 2yr3 s PHE 14 N -3.64 2.93 -0.13 3.44 0.08 -1.26 -0.29 117.98 119.10 2yr3 s PHE 14 Ca 0.03 -0.79 0.12 0.00 0.12 0.00 0.00 56.93 56.41 2yr3 s PHE 14 Cb -0.02 -2.01 -0.24 0.00 -0.57 0.00 0.00 43.02 40.19 2yr3 s PHE 14 CO -0.09 -0.40 0.33 0.45 -0.10 0.00 0.00 175.22 175.42 2yr3 n SER 15 N 4.29 0.79 -2.57 1.36 2.88 -0.72 -4.50 113.62 115.15 2yr3 n SER 15 Ca -0.18 0.19 -0.20 0.00 -1.33 0.00 0.00 58.87 57.35 2yr3 n SER 15 Cb 0.52 0.21 0.01 0.00 -0.75 0.00 0.00 64.21 64.19 2yr3 n SER 15 CO 0.00 0.00 0.00 -0.24 -1.23 0.00 0.00 175.04 173.57 2yr3 n SER 16 N -3.00 3.47 -3.28 -3.46 2.88 -1.17 -4.97 113.62 104.08 2yr3 n SER 16 Ca -0.27 -3.34 -0.30 0.00 -1.33 0.00 0.00 58.87 53.63 2yr3 n SER 16 Cb 1.09 -0.49 0.02 0.00 -0.75 0.00 0.00 64.21 64.07 2yr3 n SER 16 CO 0.00 0.00 0.00 1.33 -1.23 0.00 0.00 175.04 175.14 2yr3 n VAL 17 N -0.31 0.00 -1.79 2.46 0.24 -1.26 -3.82 118.33 113.85 2yr3 n VAL 17 Ca 0.28 -0.39 -0.38 0.00 -2.04 0.00 0.00 64.34 61.81 2yr3 n VAL 17 Cb 0.71 0.00 0.05 0.00 -1.47 0.00 0.00 33.84 33.13 2yr3 n VAL 17 CO 0.00 0.00 0.00 -0.76 -2.14 0.00 0.00 176.83 173.93 2yr3 s LEU 18 N 4.70 3.73 0.22 1.34 1.43 -1.26 -4.93 118.68 123.90 2yr3 s LEU 18 Ca 0.40 2.67 0.05 0.00 -1.03 0.00 0.00 54.13 56.23 2yr3 s LEU 18 Cb -0.31 -4.44 -0.05 0.00 0.03 0.00 0.00 46.19 41.42 2yr3 s LEU 18 CO 0.56 -1.74 -0.06 -0.54 0.23 0.00 0.00 176.35 174.80 2yr3 s LYS 19 N -3.13 1.31 0.40 1.70 1.02 -1.26 -4.91 119.74 114.87 2yr3 s LYS 19 Ca 0.76 -1.63 -0.17 0.00 0.02 0.00 0.00 55.97 54.96 2yr3 s LYS 19 Cb -0.38 -0.79 -0.13 0.00 -0.52 0.00 0.00 37.83 36.00 2yr3 s LYS 19 CO 0.43 0.01 -0.03 -0.40 -0.92 0.00 0.00 175.35 174.44 2yr3 n ASP 20 N -0.39 -2.89 -3.84 2.83 5.68 -1.26 -4.81 116.55 111.87 2yr3 n ASP 20 Ca -0.07 0.63 -0.09 0.00 -0.50 0.00 0.00 54.79 54.76 2yr3 n ASP 20 Cb 0.62 -0.75 -0.07 0.00 -1.14 0.00 0.00 41.12 39.79 2yr3 n ASP 20 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 2yr3 s ALA 22 N -3.86 -0.98 0.15 0.00 0.00 -1.26 -3.92 121.76 111.88 2yr3 s ALA 22 Ca 0.05 1.30 -0.09 0.00 0.00 0.00 0.00 51.96 53.22 2yr3 s ALA 22 Cb 0.05 -0.78 -0.00 0.00 0.00 0.00 0.00 23.12 22.38 2yr3 s ALA 22 CO -0.11 -0.22 0.27 0.54 0.00 0.00 0.00 175.76 176.24 2yr3 s VAL 23 N 0.85 0.08 0.25 0.00 0.11 -0.99 -5.02 120.40 115.68 2yr3 s VAL 23 Ca -0.05 -1.29 0.09 0.00 -2.93 0.00 0.00 61.98 57.80 2yr3 s VAL 23 Cb -0.06 -1.69 -0.04 0.00 -1.53 0.00 0.00 36.38 33.06 2yr3 s VAL 23 CO -0.06 -0.38 0.03 -0.63 -3.33 0.00 0.00 175.10 170.73 2yr3 s ILE 24 N -3.93 3.64 0.29 7.04 1.01 -1.26 0.70 121.20 128.69 2yr3 s ILE 24 Ca 0.13 -1.76 -0.30 0.00 0.00 0.00 0.00 60.65 58.73 2yr3 s ILE 24 Cb 0.03 -2.93 -0.12 0.00 0.01 0.00 0.00 42.46 39.45 2yr3 s ILE 24 CO -0.03 -0.33 1.46 1.21 0.00 0.00 0.00 174.94 177.25 2yr3 n GLU 25 N -0.81 2.35 0.00 2.79 0.00 -1.24 -1.58 120.64 122.15 2yr3 n GLU 25 Ca -0.07 0.83 0.00 0.00 0.00 0.00 0.00 57.16 57.92 2yr3 n GLU 25 Cb 0.58 -2.53 0.00 0.00 0.00 0.00 0.00 31.44 29.49 2yr3 n GLU 25 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 2yr3 n GLY 26 N 1.77 2.66 3.48 8.31 0.00 -1.08 -4.98 105.19 115.35 2yr3 n GLY 26 Ca 0.08 -0.01 -0.31 0.00 0.00 0.00 0.00 46.02 45.79 2yr3 n GLY 26 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2yr3 s GLN 27 N 0.00 -2.06 0.06 1.61 -1.52 -0.61 -4.17 119.66 112.97 2yr3 s GLN 27 Ca 0.00 -0.10 0.07 0.00 -1.95 0.00 0.00 55.36 53.37 2yr3 s GLN 27 Cb 0.00 -1.50 -0.03 0.00 -0.22 0.00 0.00 33.01 31.26 2yr3 s GLN 27 CO 0.00 -4.26 -0.18 -0.51 -0.25 0.00 0.00 175.29 170.09 2yr3 s ASP 28 N -3.74 2.22 -0.18 5.90 1.01 -1.26 -1.39 116.67 119.23 2yr3 s ASP 28 Ca 0.71 -0.57 -0.11 0.00 0.71 0.00 0.00 52.55 53.29 2yr3 s ASP 28 Cb -0.09 -0.14 0.06 0.00 1.01 0.00 0.00 42.92 43.75 2yr3 s ASP 28 CO 0.56 0.07 0.44 0.72 0.21 0.00 0.00 175.17 177.17 2yr3 s PHE 29 N -0.97 -0.60 -0.24 4.23 -0.12 -1.08 -5.01 117.98 114.18 2yr3 s PHE 29 Ca 0.05 1.32 0.02 0.00 -0.05 0.00 0.00 56.93 58.27 2yr3 s PHE 29 Cb -0.09 0.27 0.06 0.00 -0.63 0.00 0.00 43.02 42.62 2yr3 s PHE 29 CO 0.02 -0.33 -0.09 0.54 -0.05 0.00 0.00 175.22 175.32 2yr3 s VAL 30 N 1.12 1.90 -0.39 -2.49 0.11 -1.26 -2.15 120.40 117.24 2yr3 s VAL 30 Ca -0.07 -1.43 -0.28 0.00 -2.93 0.00 0.00 61.98 57.27 2yr3 s VAL 30 Cb -0.07 -2.06 -0.01 0.00 -1.53 0.00 0.00 36.38 32.71 2yr3 s VAL 30 CO -0.10 -0.03 1.75 -0.76 -3.33 0.00 0.00 175.10 172.63 2yr3 s LEU 31 N 1.23 3.48 -0.14 2.54 1.43 -1.12 -4.79 118.68 121.31 2yr3 s LEU 31 Ca -0.07 1.06 -0.05 0.00 -1.03 0.00 0.00 54.13 54.05 2yr3 s LEU 31 Cb -0.19 -3.34 -0.04 0.00 0.03 0.00 0.00 46.19 42.65 2yr3 s LEU 31 CO -0.06 -1.79 0.03 -1.58 0.23 0.00 0.00 176.35 173.19 2yr3 s GLN 32 N 5.80 3.55 0.06 1.70 0.74 -1.26 -2.13 119.66 128.12 2yr3 s GLN 32 Ca 0.75 -0.38 -0.08 0.00 0.05 0.00 0.00 55.36 55.71 2yr3 s GLN 32 Cb -0.19 -3.02 -0.01 0.00 1.10 0.00 0.00 33.01 30.89 2yr3 s GLN 32 CO 0.31 0.45 0.15 0.00 -0.55 0.00 0.00 175.29 175.66 2yr3 s SER 34 N -2.49 4.82 -0.03 0.00 0.15 -1.25 -2.23 113.70 112.67 2yr3 s SER 34 Ca 0.00 -0.10 0.01 0.00 0.70 0.00 0.00 55.95 56.56 2yr3 s SER 34 Cb 0.02 -1.72 0.02 0.00 -1.71 0.00 0.00 66.02 62.63 2yr3 s SER 34 CO -0.07 0.20 -0.03 0.54 1.20 0.00 0.00 173.24 175.07 2yr3 s VAL 35 N 0.20 0.39 0.21 4.45 0.11 -0.75 -1.75 120.40 123.25 2yr3 s VAL 35 Ca -0.02 -0.05 0.07 0.00 -2.93 0.00 0.00 61.98 59.05 2yr3 s VAL 35 Cb -0.14 -0.43 -0.04 0.00 -1.53 0.00 0.00 36.38 34.24 2yr3 s VAL 35 CO 0.03 0.18 0.10 -0.13 -3.33 0.00 0.00 175.10 171.95 2yr3 s ARG 36 N 0.85 2.68 0.00 1.54 0.52 0.60 -4.63 118.95 120.51 2yr3 s ARG 36 Ca -0.10 -1.08 0.00 0.00 -0.52 0.00 0.00 55.73 54.03 2yr3 s ARG 36 Cb -0.13 -2.47 0.00 0.00 0.52 0.00 0.00 34.95 32.87 2yr3 s ARG 36 CO -0.00 0.43 0.00 0.41 0.02 0.00 0.00 175.30 176.16 2yr3 n GLY 37 N -0.64 2.10 3.52 -3.53 0.00 -1.26 -0.74 105.19 104.64 2yr3 n GLY 37 Ca -0.08 -1.07 0.00 0.00 0.00 0.00 0.00 46.02 44.87 2yr3 n GLY 37 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2yr3 s THR 38 N -2.00 -0.73 0.64 2.61 2.01 -1.02 -3.93 115.64 113.22 2yr3 s THR 38 Ca 0.00 0.00 -0.16 0.00 0.31 0.00 0.00 61.69 61.84 2yr3 s THR 38 Cb 0.00 -1.00 -0.01 0.00 0.01 0.00 0.00 72.50 71.50 2yr3 s THR 38 CO 0.00 0.00 1.11 -2.16 -0.69 0.00 0.00 174.62 172.88 2yr3 s PRO 39 N 2.65 2.90 -0.06 4.92 0.04 -1.26 -1.32 135.00 142.86 2yr3 s PRO 39 Ca -0.04 1.43 -0.35 0.00 0.04 0.00 0.00 61.00 62.07 2yr3 s PRO 39 Cb -0.09 -1.96 -0.17 0.00 0.04 0.00 0.00 34.50 32.32 2yr3 s PRO 39 CO -0.18 -1.18 0.98 1.55 0.04 0.00 0.00 177.00 178.20 2yr3 n VAL 40 N -2.23 0.00 -1.17 -0.36 3.14 -1.25 -4.78 118.33 111.68 2yr3 n VAL 40 Ca 0.11 0.00 -0.29 0.00 -2.96 0.00 0.00 64.34 61.20 2yr3 n VAL 40 Cb 0.52 -0.06 0.17 0.00 -1.06 0.00 0.00 33.84 33.41 2yr3 n VAL 40 CO 0.00 0.00 0.00 -2.16 -6.46 0.00 0.00 176.83 168.21 2yr3 s PRO 41 N 0.35 0.53 -0.10 1.45 0.04 -1.26 -4.90 135.00 131.11 2yr3 s PRO 41 Ca 0.79 0.56 -0.21 0.00 0.04 0.00 0.00 61.00 62.19 2yr3 s PRO 41 Cb -1.11 -1.75 -0.04 0.00 0.04 0.00 0.00 34.50 31.64 2yr3 s PRO 41 CO 0.52 -2.67 0.58 1.03 0.04 0.00 0.00 177.00 176.50 2yr3 s ARG 42 N -4.96 4.37 -0.39 4.56 3.00 -0.89 -4.84 118.95 119.80 2yr3 s ARG 42 Ca 0.65 0.65 -0.14 0.00 0.00 0.00 0.00 55.73 56.88 2yr3 s ARG 42 Cb -0.18 -3.45 0.01 0.00 0.00 0.00 0.00 34.95 31.32 2yr3 s ARG 42 CO 0.57 0.09 0.29 0.42 0.00 0.00 0.00 175.30 176.67 2yr3 s ILE 43 N 0.78 5.26 -0.13 1.52 -1.09 -1.26 -3.68 121.20 122.61 2yr3 s ILE 43 Ca 0.31 -0.50 -0.02 0.00 -2.23 0.00 0.00 60.65 58.21 2yr3 s ILE 43 Cb -0.16 -3.87 0.04 0.00 -1.58 0.00 0.00 42.46 36.89 2yr3 s ILE 43 CO 0.14 -0.22 0.02 -0.89 -1.23 0.00 0.00 174.94 172.75 2yr3 s THR 44 N 1.72 0.46 0.06 2.92 2.01 -1.19 -5.01 115.64 116.60 2yr3 s THR 44 Ca 0.06 -0.21 -0.08 0.00 0.31 0.00 0.00 61.69 61.77 2yr3 s THR 44 Cb -0.18 -0.78 -0.05 0.00 0.01 0.00 0.00 72.50 71.49 2yr3 s THR 44 CO 0.10 0.04 0.35 0.26 -0.69 0.00 0.00 174.62 174.69 2yr3 s TRP 45 N 1.92 3.57 0.02 4.92 0.52 -1.26 -2.95 118.94 125.68 2yr3 s TRP 45 Ca 0.02 0.70 -0.03 0.00 0.02 0.00 0.00 56.10 56.81 2yr3 s TRP 45 Cb -0.14 -2.09 -0.02 0.00 -1.15 0.00 0.00 33.47 30.07 2yr3 s TRP 45 CO -0.07 0.54 0.03 -0.51 0.02 0.00 0.00 176.95 176.97 2yr3 s LEU 46 N -1.92 2.03 -0.82 2.99 1.02 -1.13 -0.00 118.68 120.84 2yr3 s LEU 46 Ca 0.32 -0.48 -0.10 0.00 0.02 0.00 0.00 54.13 53.89 2yr3 s LEU 46 Cb -0.14 0.33 0.21 0.00 0.02 0.00 0.00 46.19 46.62 2yr3 s LEU 46 CO 0.18 -0.38 0.74 -0.22 0.02 0.00 0.00 176.35 176.69 2yr3 s LEU 47 N -1.68 6.29 -1.44 1.79 2.96 -0.75 -2.43 118.68 123.42 2yr3 s LEU 47 Ca -0.12 -2.92 -0.01 0.00 -0.22 0.00 0.00 54.13 50.86 2yr3 s LEU 47 Cb -0.06 -2.11 0.00 0.00 0.50 0.00 0.00 46.19 44.52 2yr3 s LEU 47 CO -0.02 -0.46 0.03 0.59 -1.32 0.00 0.00 176.35 175.17 2yr3 n ASN 48 N 3.58 0.70 0.00 3.68 3.02 -1.20 -4.28 115.26 120.77 2yr3 n ASN 48 Ca 0.14 -1.21 0.00 0.00 -0.03 0.00 0.00 54.58 53.49 2yr3 n ASN 48 Cb 0.43 -1.49 0.00 0.00 -0.61 0.00 0.00 39.78 38.11 2yr3 n ASN 48 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2yr3 n GLY 49 N -2.48 -1.15 3.93 7.41 0.00 -1.26 -5.10 105.19 106.54 2yr3 n GLY 49 Ca -0.30 0.46 -0.25 0.00 0.00 0.00 0.00 46.02 45.92 2yr3 n GLY 49 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 2yr3 s GLN 50 N 0.00 3.40 0.47 1.61 0.00 -1.26 -4.97 119.66 118.91 2yr3 s GLN 50 Ca 0.00 -0.13 -0.22 0.00 -0.00 0.00 0.00 55.36 55.01 2yr3 s GLN 50 Cb 0.00 -2.51 -0.07 0.00 0.00 0.00 0.00 33.01 30.43 2yr3 s GLN 50 CO 0.00 -0.11 1.16 -1.25 0.00 0.00 0.00 175.29 175.09 2yr3 s PRO 51 N -4.56 3.70 0.11 9.60 0.04 -1.26 -1.81 135.00 140.82 2yr3 s PRO 51 Ca 0.45 1.75 -0.31 0.00 0.04 0.00 0.00 61.00 62.93 2yr3 s PRO 51 Cb -0.10 -2.35 -0.08 0.00 0.04 0.00 0.00 34.50 32.00 2yr3 s PRO 51 CO 0.40 -0.59 1.47 0.42 0.04 0.00 0.00 177.00 178.74 2yr3 s ILE 52 N -1.57 3.13 -0.12 0.56 1.01 1.00 -4.85 121.20 120.35 2yr3 s ILE 52 Ca 0.65 0.77 -0.11 0.00 0.00 0.00 0.00 60.65 61.96 2yr3 s ILE 52 Cb -0.28 -3.49 -0.10 0.00 0.01 0.00 0.00 42.46 38.60 2yr3 s ILE 52 CO 0.34 0.05 0.26 1.56 0.00 0.00 0.00 174.94 177.15 2yr3 h GLN 53 N 7.05 0.00 -1.56 2.79 4.20 -1.93 -3.33 115.11 122.33 2yr3 h GLN 53 Ca -0.42 0.00 -0.15 0.00 0.06 0.00 0.00 58.65 58.14 2yr3 h GLN 53 Cb 1.20 0.00 -0.07 0.00 0.30 0.00 0.00 27.48 28.91 2yr3 h GLN 53 CO 0.89 0.37 0.19 2.48 -0.67 0.00 0.00 178.83 182.09 2yr3 n TYR 54 N -4.70 0.76 -2.78 2.96 4.11 -1.26 -4.84 117.16 111.40 2yr3 n TYR 54 Ca -0.05 -1.30 -0.43 0.00 -0.00 0.00 0.00 57.90 56.12 2yr3 n TYR 54 Cb 0.20 -0.64 -0.04 0.00 -0.00 0.00 0.00 39.34 38.86 2yr3 n TYR 54 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.86 176.86 2yr3 s ALA 55 N -0.87 3.04 0.00 -3.48 0.00 -1.25 -4.90 121.76 114.29 2yr3 s ALA 55 Ca 0.15 -1.61 -0.03 0.00 0.00 0.00 0.00 51.96 50.46 2yr3 s ALA 55 Cb 0.12 -3.93 -0.14 0.00 0.00 0.00 0.00 23.12 19.17 2yr3 s ALA 55 CO 0.01 -2.82 2.83 0.54 0.00 0.00 0.00 175.76 176.31 2yr3 n ARG 56 N 8.05 1.51 -2.11 0.00 1.74 -1.26 -4.92 116.66 119.67 2yr3 n ARG 56 Ca -0.01 -0.52 -0.37 0.00 -0.77 0.00 0.00 57.85 56.17 2yr3 n ARG 56 Cb 0.47 -1.53 0.01 0.00 -1.02 0.00 0.00 32.46 30.38 2yr3 n ARG 56 CO 0.00 0.00 0.00 -1.54 -1.52 0.00 0.00 177.63 174.57 2yr3 s SER 57 N 2.01 5.91 -0.14 0.55 1.04 -1.26 -4.27 113.70 117.54 2yr3 s SER 57 Ca 0.35 2.45 -0.04 0.00 0.48 0.00 0.00 55.95 59.19 2yr3 s SER 57 Cb 0.17 -2.61 0.05 0.00 0.10 0.00 0.00 66.02 63.73 2yr3 s SER 57 CO 0.00 -1.11 0.07 0.42 0.98 0.00 0.00 173.24 173.60 2yr3 s THR 58 N -1.46 0.07 -0.41 2.02 -4.23 0.05 -4.97 115.64 106.71 2yr3 s THR 58 Ca 0.66 -0.11 -0.10 0.00 -1.18 0.00 0.00 61.69 60.95 2yr3 s THR 58 Cb -0.32 -0.58 0.06 0.00 1.34 0.00 0.00 72.50 72.99 2yr3 s THR 58 CO 0.39 -0.14 0.25 0.00 -0.54 0.00 0.00 174.62 174.58 2yr3 s GLU 60 N 1.49 2.16 -1.28 0.00 4.04 -1.00 -4.70 118.70 119.40 2yr3 s GLU 60 Ca 0.03 -0.80 -0.08 0.00 0.04 0.00 0.00 54.97 54.15 2yr3 s GLU 60 Cb -0.22 -1.90 0.06 0.00 0.02 0.00 0.00 34.13 32.09 2yr3 s GLU 60 CO 0.04 0.38 0.45 0.00 -1.84 0.00 0.00 175.26 174.29 2yr3 n ALA 61 N 2.88 -1.03 -2.21 -0.84 0.00 -1.26 -0.22 120.51 117.83 2yr3 n ALA 61 Ca -0.17 0.11 -0.06 0.00 0.00 0.00 0.00 53.44 53.32 2yr3 n ALA 61 Cb 0.52 -2.78 0.00 0.00 0.00 0.00 0.00 19.45 17.20 2yr3 n ALA 61 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2yr3 n GLY 62 N -1.18 0.21 2.83 0.00 0.00 -1.26 -4.98 105.19 100.82 2yr3 n GLY 62 Ca -0.04 -0.63 -0.30 0.00 0.00 0.00 0.00 46.02 45.06 2yr3 n GLY 62 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2yr3 s VAL 63 N -2.40 1.87 -0.03 1.61 1.01 0.69 -1.82 120.40 121.34 2yr3 s VAL 63 Ca 0.02 -2.71 -0.30 0.00 0.00 0.00 0.00 61.98 58.99 2yr3 s VAL 63 Cb -0.01 -2.32 -0.03 0.00 0.00 0.00 0.00 36.38 34.02 2yr3 s VAL 63 CO 0.03 -0.81 1.06 0.00 0.00 0.00 0.00 175.10 175.38 2yr3 s ALA 64 N 0.29 3.32 0.02 5.51 0.00 -0.95 -2.38 121.76 127.56 2yr3 s ALA 64 Ca 0.16 0.56 0.01 0.00 0.00 0.00 0.00 51.96 52.69 2yr3 s ALA 64 Cb -0.24 -3.41 -0.01 0.00 0.00 0.00 0.00 23.12 19.46 2yr3 s ALA 64 CO -0.03 -0.45 -0.03 -1.21 0.00 0.00 0.00 175.76 174.04 2yr3 s GLU 65 N 1.47 0.28 -0.32 0.00 2.02 -1.01 -1.60 118.70 119.54 2yr3 s GLU 65 Ca 0.53 -0.42 0.02 0.00 0.02 0.00 0.00 54.97 55.12 2yr3 s GLU 65 Cb -0.22 -0.05 0.10 0.00 0.10 0.00 0.00 34.13 34.05 2yr3 s GLU 65 CO 0.25 0.00 0.06 -1.17 0.02 0.00 0.00 175.26 174.42 2yr3 s LEU 66 N -0.93 3.77 -0.24 1.80 2.96 -0.90 -0.77 118.68 124.36 2yr3 s LEU 66 Ca -0.08 -1.93 -0.29 0.00 -0.22 0.00 0.00 54.13 51.60 2yr3 s LEU 66 Cb -0.06 -1.34 -0.01 0.00 0.50 0.00 0.00 46.19 45.28 2yr3 s LEU 66 CO -0.00 -0.39 1.33 -1.00 -1.32 0.00 0.00 176.35 174.97 2yr3 s HIS 67 N 1.18 2.66 -0.41 5.38 3.76 -1.26 -2.80 115.29 123.80 2yr3 s HIS 67 Ca 0.10 0.87 0.04 0.00 -0.15 0.00 0.00 55.06 55.91 2yr3 s HIS 67 Cb -0.18 -3.78 0.11 0.00 1.11 0.00 0.00 32.58 29.84 2yr3 s HIS 67 CO -0.14 -1.88 0.14 0.42 -0.85 0.00 0.00 174.74 172.42 2yr3 s ILE 68 N 4.15 2.35 0.41 0.60 -1.09 -0.91 -4.63 121.20 122.08 2yr3 s ILE 68 Ca 0.58 -2.71 -0.12 0.00 -2.23 0.00 0.00 60.65 56.17 2yr3 s ILE 68 Cb -0.20 -2.69 -0.07 0.00 -1.58 0.00 0.00 42.46 37.92 2yr3 s ILE 68 CO 0.21 -0.68 0.79 0.00 -1.23 0.00 0.00 174.94 174.03 2yr3 s GLN 69 N 0.44 3.82 -1.34 2.79 -2.07 -1.26 -2.64 119.66 119.40 2yr3 s GLN 69 Ca 0.13 0.55 -0.05 0.00 -1.82 0.00 0.00 55.36 54.17 2yr3 s GLN 69 Cb -0.22 -2.36 0.02 0.00 -1.09 0.00 0.00 33.01 29.36 2yr3 s GLN 69 CO -0.05 -0.05 0.99 -0.25 -1.32 0.00 0.00 175.29 174.61 2yr3 n ASP 70 N -1.24 -3.70 -4.45 12.60 8.00 -1.19 -4.75 116.55 121.82 2yr3 n ASP 70 Ca 0.03 -0.67 -0.46 0.00 0.71 0.00 0.00 54.79 54.40 2yr3 n ASP 70 Cb 0.54 -4.62 -0.11 0.00 -0.02 0.00 0.00 41.12 36.91 2yr3 n ASP 70 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 2yr3 n ALA 71 N -4.54 0.50 -2.25 2.24 0.00 -0.49 -4.63 120.51 111.35 2yr3 n ALA 71 Ca -0.14 -0.25 -0.30 0.00 0.00 0.00 0.00 53.44 52.76 2yr3 n ALA 71 Cb 0.61 -2.43 -0.03 0.00 0.00 0.00 0.00 19.45 17.60 2yr3 n ALA 71 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 2yr3 s LEU 72 N 8.59 3.88 0.00 0.00 1.43 -1.26 -2.64 118.68 128.67 2yr3 s LEU 72 Ca 1.22 1.06 0.15 0.00 -1.03 0.00 0.00 54.13 55.52 2yr3 s LEU 72 Cb -1.07 -3.92 0.74 0.00 0.03 0.00 0.00 46.19 41.97 2yr3 s LEU 72 CO 0.49 -0.36 1.41 -0.81 0.23 0.00 0.00 176.35 177.31 2yr3 n PRO 73 N -1.22 0.20 0.00 1.29 -0.04 -1.26 -1.91 135.00 132.07 2yr3 n PRO 73 Ca 0.02 0.15 0.11 0.00 -0.04 0.00 0.00 63.50 63.73 2yr3 n PRO 73 Cb 0.54 -1.50 -0.02 0.00 -0.04 0.00 0.00 33.50 32.48 2yr3 n PRO 73 CO 0.00 0.00 0.00 -0.85 -0.04 0.00 0.00 175.50 174.61 2yr3 n GLU 74 N -1.29 0.07 0.14 0.54 0.28 -1.26 -4.09 120.64 115.03 2yr3 n GLU 74 Ca 0.07 -0.01 0.06 0.00 -0.16 0.00 0.00 57.16 57.12 2yr3 n GLU 74 Cb 0.12 -1.51 0.05 0.00 1.43 0.00 0.00 31.44 31.52 2yr3 n GLU 74 CO 0.00 0.00 0.00 -0.44 -0.16 0.00 0.00 177.13 176.53 2yr3 h ASP 75 N 0.00 0.00 -1.18 -1.84 5.19 -1.78 -3.46 116.42 113.35 2yr3 h ASP 75 Ca 0.00 0.00 -0.82 0.00 -0.62 0.00 0.00 57.03 55.59 2yr3 h ASP 75 Cb 0.55 0.00 0.02 0.00 0.18 0.00 0.00 39.33 40.08 2yr3 h ASP 75 CO 0.00 0.28 0.68 1.57 -3.12 0.00 0.00 179.24 178.65 2yr3 n HIS 76 N -3.05 1.72 -1.23 4.55 -0.00 -1.25 -4.79 115.22 111.17 2yr3 n HIS 76 Ca 0.00 0.95 0.00 0.00 -0.00 0.00 0.00 57.72 58.67 2yr3 n HIS 76 Cb 0.66 -2.28 0.00 0.00 -0.00 0.00 0.00 29.99 28.37 2yr3 n HIS 76 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.34 176.75 2yr3 n GLY 77 N 3.75 1.78 2.86 1.57 0.00 -1.19 -5.05 105.19 108.91 2yr3 n GLY 77 Ca 0.28 -0.23 -0.30 0.00 0.00 0.00 0.00 46.02 45.77 2yr3 n GLY 77 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2yr3 s THR 78 N -0.57 1.26 -0.14 2.61 2.01 -1.26 -2.87 115.64 116.68 2yr3 s THR 78 Ca 0.00 -1.29 -0.29 0.00 0.31 0.00 0.00 61.69 60.42 2yr3 s THR 78 Cb 0.00 -1.73 -0.01 0.00 0.01 0.00 0.00 72.50 70.77 2yr3 s THR 78 CO 0.00 -0.34 1.11 -0.31 -0.69 0.00 0.00 174.62 174.39 2yr3 s TYR 79 N 1.48 3.26 -0.29 4.92 2.02 -0.82 -3.24 117.35 124.67 2yr3 s TYR 79 Ca 0.01 1.35 -0.08 0.00 -0.37 0.00 0.00 57.07 57.99 2yr3 s TYR 79 Cb -0.18 -3.33 -0.00 0.00 -0.40 0.00 0.00 41.96 38.05 2yr3 s TYR 79 CO -0.12 -0.84 0.10 0.99 -1.57 0.00 0.00 175.55 174.11 2yr3 s THR 80 N 2.71 4.20 -0.50 -0.71 2.01 -1.02 -1.93 115.64 120.40 2yr3 s THR 80 Ca 0.50 -0.52 -0.14 0.00 0.31 0.00 0.00 61.69 61.84 2yr3 s THR 80 Cb -0.19 -3.12 0.11 0.00 0.01 0.00 0.00 72.50 69.31 2yr3 s THR 80 CO 0.15 0.13 0.42 0.00 -0.69 0.00 0.00 174.62 174.62 2yr3 s LEU 82 N 1.53 4.18 -0.29 0.00 2.96 -1.15 -2.95 118.68 122.97 2yr3 s LEU 82 Ca 0.04 0.61 -0.01 0.00 -0.22 0.00 0.00 54.13 54.55 2yr3 s LEU 82 Cb -0.27 -2.59 0.09 0.00 0.50 0.00 0.00 46.19 43.92 2yr3 s LEU 82 CO 0.03 -0.08 0.08 0.00 -1.32 0.00 0.00 176.35 175.06 2yr3 s ALA 83 N 1.20 1.51 0.07 5.97 0.00 0.06 -3.19 121.76 127.38 2yr3 s ALA 83 Ca 0.21 -1.51 0.04 0.00 0.00 0.00 0.00 51.96 50.70 2yr3 s ALA 83 Cb -0.15 -1.54 -0.03 0.00 0.00 0.00 0.00 23.12 21.40 2yr3 s ALA 83 CO 0.08 -1.55 -0.11 -1.83 0.00 0.00 0.00 175.76 172.35 2yr3 s GLU 84 N 1.63 0.76 0.21 0.00 -1.05 -1.25 -1.61 118.70 117.38 2yr3 s GLU 84 Ca 0.07 -0.98 0.04 0.00 -0.15 0.00 0.00 54.97 53.95 2yr3 s GLU 84 Cb -0.17 -0.58 -0.02 0.00 -0.44 0.00 0.00 34.13 32.92 2yr3 s GLU 84 CO -0.21 0.11 0.15 0.27 0.95 0.00 0.00 175.26 176.53 2yr3 n ASN 85 N 1.04 0.03 0.32 0.83 0.23 -0.03 -2.10 115.26 115.59 2yr3 n ASN 85 Ca -0.20 -2.31 0.20 0.00 -0.53 0.00 0.00 54.58 51.74 2yr3 n ASN 85 Cb 0.56 0.89 1.08 0.00 -2.08 0.00 0.00 39.78 40.22 2yr3 n ASN 85 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 2yr3 h ALA 86 N 1.57 1.19 -1.49 -2.53 0.00 -1.90 -3.27 119.26 112.83 2yr3 h ALA 86 Ca -0.16 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.75 2yr3 h ALA 86 Cb 0.72 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.51 2yr3 h ALA 86 CO 0.23 0.01 0.00 1.28 0.00 0.00 0.00 179.25 180.77 2yr3 n LEU 87 N -3.37 1.27 0.00 0.00 7.99 -1.26 -5.06 117.00 116.57 2yr3 n LEU 87 Ca -0.03 0.21 0.00 0.00 -0.01 0.00 0.00 56.01 56.19 2yr3 n LEU 87 Cb 0.09 -0.25 0.00 0.00 -0.11 0.00 0.00 43.42 43.15 2yr3 n LEU 87 CO 0.23 -0.25 0.00 0.61 -1.51 0.00 0.00 177.39 176.47 2yr3 n GLY 88 N 2.21 6.87 3.59 -0.72 0.00 -1.23 -4.99 105.19 110.92 2yr3 n GLY 88 Ca 0.00 -1.89 -0.11 0.00 0.00 0.00 0.00 46.02 44.02 2yr3 n GLY 88 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 2yr3 s GLN 89 N 0.70 0.75 -0.00 1.61 -2.07 -1.26 -0.85 119.66 118.54 2yr3 s GLN 89 Ca 0.00 1.04 -0.10 0.00 -1.82 0.00 0.00 55.36 54.48 2yr3 s GLN 89 Cb 0.00 0.28 0.01 0.00 -1.09 0.00 0.00 33.01 32.21 2yr3 s GLN 89 CO 0.00 -0.12 0.20 0.14 -1.32 0.00 0.00 175.29 174.19 2yr3 s VAL 90 N 0.87 0.07 -0.06 3.63 -7.23 -0.63 -4.96 120.40 112.09 2yr3 s VAL 90 Ca -0.04 -0.62 -0.10 0.00 -1.81 0.00 0.00 61.98 59.41 2yr3 s VAL 90 Cb -0.05 -0.51 0.02 0.00 0.56 0.00 0.00 36.38 36.41 2yr3 s VAL 90 CO -0.07 -0.34 0.26 -0.94 -0.31 0.00 0.00 175.10 173.69 2yr3 s SER 91 N -1.38 -0.21 0.30 4.85 1.04 -1.26 -0.76 113.70 116.28 2yr3 s SER 91 Ca -0.14 0.32 0.03 0.00 0.48 0.00 0.00 55.95 56.63 2yr3 s SER 91 Cb -0.07 0.44 -0.05 0.00 0.10 0.00 0.00 66.02 66.44 2yr3 s SER 91 CO 0.02 -0.22 0.09 0.00 0.98 0.00 0.00 173.24 174.12 2yr3 s SER 93 N -3.41 2.30 -0.03 0.00 1.04 -1.26 -2.87 113.70 109.46 2yr3 s SER 93 Ca 0.36 -0.81 -0.03 0.00 0.48 0.00 0.00 55.95 55.95 2yr3 s SER 93 Cb 0.07 -0.11 0.01 0.00 0.10 0.00 0.00 66.02 66.10 2yr3 s SER 93 CO 0.15 -0.08 0.08 0.00 0.98 0.00 0.00 173.24 174.37 2yr3 s ALA 94 N -1.97 -0.18 -0.26 5.32 0.00 -0.81 -4.74 121.76 119.13 2yr3 s ALA 94 Ca 0.11 0.27 -0.07 0.00 0.00 0.00 0.00 51.96 52.26 2yr3 s ALA 94 Cb -0.06 -0.16 -0.02 0.00 0.00 0.00 0.00 23.12 22.87 2yr3 s ALA 94 CO 0.04 -0.05 0.07 -0.46 0.00 0.00 0.00 175.76 175.36 2yr3 s TRP 95 N 0.21 3.09 -0.11 0.00 -0.11 -1.26 -1.95 118.94 118.82 2yr3 s TRP 95 Ca -0.01 -0.52 0.03 0.00 1.22 0.00 0.00 56.10 56.82 2yr3 s TRP 95 Cb -0.02 -2.24 0.01 0.00 -1.50 0.00 0.00 33.47 29.71 2yr3 s TRP 95 CO -0.01 -0.40 -0.20 0.08 -4.62 0.00 0.00 176.95 171.80 2yr3 s VAL 96 N 1.60 1.83 -0.05 5.86 1.01 -1.14 -3.48 120.40 126.04 2yr3 s VAL 96 Ca 0.06 -0.87 0.04 0.00 0.00 0.00 0.00 61.98 61.21 2yr3 s VAL 96 Cb -0.15 -1.61 -0.02 0.00 0.00 0.00 0.00 36.38 34.59 2yr3 s VAL 96 CO 0.03 0.51 -0.16 -0.89 0.00 0.00 0.00 175.10 174.59 2yr3 s THR 97 N 0.61 2.88 -0.11 3.92 2.01 -1.25 -3.19 115.64 120.50 2yr3 s THR 97 Ca -0.13 -0.79 -0.00 0.00 0.31 0.00 0.00 61.69 61.07 2yr3 s THR 97 Cb -0.17 -2.11 -0.02 0.00 0.01 0.00 0.00 72.50 70.21 2yr3 s THR 97 CO 0.04 0.59 -0.09 -0.69 -0.69 0.00 0.00 174.62 173.78 2yr3 s VAL 98 N -0.68 3.47 -2.22 3.82 1.01 -1.26 -2.34 120.40 122.20 2yr3 s VAL 98 Ca 0.10 -0.53 0.18 0.00 0.00 0.00 0.00 61.98 61.73 2yr3 s VAL 98 Cb -0.11 -2.46 0.14 0.00 0.00 0.00 0.00 36.38 33.96 2yr3 s VAL 98 CO 0.00 0.54 1.06 1.41 0.00 0.00 0.00 175.10 178.12