#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 -0.58 0.31 1.61 0.01 -1.26 -5.14 113.70 108.65 2yr3 s SER 2 Ca 0.00 1.11 -0.29 0.00 1.31 0.00 0.00 55.95 58.07 2yr3 s SER 2 Cb 0.00 1.20 -0.13 0.00 0.21 0.00 0.00 66.02 67.31 2yr3 s SER 2 CO 0.00 -0.22 1.34 -0.24 0.41 0.00 0.00 173.24 174.53 2yr3 n SER 3 N 4.72 2.81 -3.46 2.44 2.88 -1.26 -4.99 113.62 116.75 2yr3 n SER 3 Ca -0.17 1.19 -0.11 0.00 -1.33 0.00 0.00 58.87 58.45 2yr3 n SER 3 Cb 0.54 -1.47 -0.02 0.00 -0.75 0.00 0.00 64.21 62.50 2yr3 n SER 3 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 2yr3 s GLY 4 N -0.09 -0.55 -0.03 0.46 0.00 -1.26 -5.17 107.32 100.68 2yr3 s GLY 4 Ca 0.60 0.64 0.03 0.00 0.00 0.00 0.00 44.72 45.99 2yr3 s GLY 4 CO 0.58 0.21 -0.11 -1.35 0.00 0.00 0.00 173.10 172.43 2yr3 s SER 5 N -2.67 1.49 0.44 1.64 1.04 -1.26 -5.13 113.70 109.25 2yr3 s SER 5 Ca 0.03 -0.24 -0.23 0.00 0.48 0.00 0.00 55.95 55.99 2yr3 s SER 5 Cb -0.01 -0.44 -0.08 0.00 0.10 0.00 0.00 66.02 65.59 2yr3 s SER 5 CO -0.11 0.08 1.10 -0.94 0.98 0.00 0.00 173.24 174.35 2yr3 s SER 6 N 0.21 6.40 0.00 7.02 1.04 -1.26 -4.43 113.70 122.68 2yr3 s SER 6 Ca -0.04 2.14 0.00 0.00 0.48 0.00 0.00 55.95 58.53 2yr3 s SER 6 Cb -0.10 -2.59 0.00 0.00 0.10 0.00 0.00 66.02 63.43 2yr3 s SER 6 CO 0.01 -0.75 0.00 0.61 0.98 0.00 0.00 173.24 174.09 2yr3 n GLY 7 N 0.29 0.85 3.92 7.32 0.00 -1.26 -5.10 105.19 111.22 2yr3 n GLY 7 Ca 0.07 -0.54 -0.26 0.00 0.00 0.00 0.00 46.02 45.29 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 -2.24 3.54 0.80 1.61 0.00 -1.26 -5.09 119.30 116.66 2yr3 s MET 8 Ca 0.00 -0.10 -0.13 0.00 0.00 0.00 0.00 55.69 55.45 2yr3 s MET 8 Cb 0.00 -2.59 0.20 0.00 0.00 0.00 0.00 34.83 32.44 2yr3 s MET 8 CO 0.00 0.09 0.53 0.39 0.00 0.00 0.00 175.02 176.02 2yr3 n GLU 9 N -1.64 -3.24 -3.55 3.16 1.02 -1.26 -5.05 120.64 110.09 2yr3 n GLU 9 Ca -0.03 -0.87 -0.11 0.00 -0.02 0.00 0.00 57.16 56.13 2yr3 n GLU 9 Cb 0.55 -1.03 -0.04 0.00 -0.02 0.00 0.00 31.44 30.90 2yr3 n GLU 9 CO 0.00 0.00 0.00 0.14 1.18 0.00 0.00 177.13 178.45 2yr3 s VAL 10 N -1.77 0.04 0.45 2.62 -7.23 -0.68 -4.92 120.40 108.91 2yr3 s VAL 10 Ca 0.39 -0.33 -0.13 0.00 -1.81 0.00 0.00 61.98 60.09 2yr3 s VAL 10 Cb -0.06 -1.09 -0.07 0.00 0.56 0.00 0.00 36.38 35.72 2yr3 s VAL 10 CO 0.32 -0.18 0.86 0.00 -0.31 0.00 0.00 175.10 175.78 2yr3 s ALA 11 N -3.73 3.22 0.46 1.32 0.00 -1.26 -1.25 121.76 120.52 2yr3 s ALA 11 Ca 0.02 -0.02 -0.23 0.00 0.00 0.00 0.00 51.96 51.73 2yr3 s ALA 11 Cb 0.01 -2.89 -0.07 0.00 0.00 0.00 0.00 23.12 20.16 2yr3 s ALA 11 CO -0.12 -0.08 1.16 -1.25 0.00 0.00 0.00 175.76 175.47 2yr3 s PRO 12 N -3.87 3.75 0.03 0.00 0.04 -1.26 -4.08 135.00 129.61 2yr3 s PRO 12 Ca 0.55 1.77 -0.27 0.00 0.04 0.00 0.00 61.00 63.08 2yr3 s PRO 12 Cb -0.10 -2.40 0.09 0.00 0.04 0.00 0.00 34.50 32.13 2yr3 s PRO 12 CO 0.30 -0.56 0.77 0.45 0.04 0.00 0.00 177.00 178.01 2yr3 s SER 13 N -1.37 -0.47 -0.32 6.66 0.15 -0.23 -4.69 113.70 113.43 2yr3 s SER 13 Ca 0.64 0.14 -0.03 0.00 0.70 0.00 0.00 55.95 57.39 2yr3 s SER 13 Cb -0.28 0.47 0.05 0.00 -1.71 0.00 0.00 66.02 64.55 2yr3 s SER 13 CO 0.34 -0.71 0.05 -0.36 1.20 0.00 0.00 173.24 173.76 2yr3 s PHE 14 N -2.87 3.28 0.12 3.44 0.08 -1.26 -0.03 117.98 120.73 2yr3 s PHE 14 Ca 0.01 -1.75 -0.12 0.00 0.12 0.00 0.00 56.93 55.19 2yr3 s PHE 14 Cb -0.01 -2.23 -0.12 0.00 -0.57 0.00 0.00 43.02 40.10 2yr3 s PHE 14 CO -0.07 -0.79 1.35 0.77 -0.10 0.00 0.00 175.22 176.39 2yr3 h SER 15 N 8.08 0.95 -3.06 1.36 0.02 -1.69 -3.40 113.55 115.81 2yr3 h SER 15 Ca -0.21 -0.57 -0.60 0.00 -0.84 0.00 0.00 61.79 59.57 2yr3 h SER 15 Cb 1.07 -0.28 -0.40 0.00 0.14 0.00 0.00 62.40 62.94 2yr3 h SER 15 CO 0.57 1.37 -0.79 -0.55 -1.14 0.00 0.00 176.83 176.28 2yr3 s SER 16 N -7.04 3.26 0.98 3.07 0.15 -1.16 -4.99 113.70 107.96 2yr3 s SER 16 Ca -0.10 -2.53 -0.12 0.00 0.70 0.00 0.00 55.95 53.90 2yr3 s SER 16 Cb 0.09 -0.77 0.12 0.00 -1.71 0.00 0.00 66.02 63.75 2yr3 s SER 16 CO 0.90 -0.27 0.75 1.33 1.20 0.00 0.00 173.24 177.15 2yr3 n VAL 17 N 3.63 0.00 -2.05 4.45 0.24 -1.26 -2.61 118.33 120.73 2yr3 n VAL 17 Ca 0.12 -0.15 -0.35 0.00 -2.04 0.00 0.00 64.34 61.92 2yr3 n VAL 17 Cb 0.36 -0.82 0.03 0.00 -1.47 0.00 0.00 33.84 31.94 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 -4.08 3.64 0.29 1.34 1.43 -1.26 -4.89 118.68 115.14 2yr3 s LEU 18 Ca 0.62 2.23 0.07 0.00 -1.03 0.00 0.00 54.13 56.03 2yr3 s LEU 18 Cb -0.22 -4.58 -0.06 0.00 0.03 0.00 0.00 46.19 41.36 2yr3 s LEU 18 CO 0.63 -1.48 -0.08 -0.54 0.23 0.00 0.00 176.35 175.12 2yr3 s LYS 19 N -3.46 1.59 0.68 1.70 1.02 -1.26 -4.81 119.74 115.19 2yr3 s LYS 19 Ca 0.74 -1.80 -0.17 0.00 0.02 0.00 0.00 55.97 54.76 2yr3 s LYS 19 Cb -0.26 -1.28 -0.00 0.00 -0.52 0.00 0.00 37.83 35.77 2yr3 s LYS 19 CO 0.32 0.08 1.14 -3.47 -0.92 0.00 0.00 175.35 172.51 2yr3 n ASP 20 N -0.61 1.30 -3.62 2.83 -0.08 -1.26 -4.52 116.55 110.60 2yr3 n ASP 20 Ca -0.06 0.75 -0.15 0.00 -1.51 0.00 0.00 54.79 53.83 2yr3 n ASP 20 Cb 0.63 -1.48 -0.07 0.00 2.34 0.00 0.00 41.12 42.54 2yr3 n ASP 20 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 2yr3 s ALA 22 N -0.07 2.50 0.07 0.00 0.00 -1.26 -0.27 121.76 122.72 2yr3 s ALA 22 Ca -0.03 -1.31 -0.11 0.00 0.00 0.00 0.00 51.96 50.51 2yr3 s ALA 22 Cb -0.04 -0.58 0.01 0.00 0.00 0.00 0.00 23.12 22.51 2yr3 s ALA 22 CO 0.03 0.56 0.23 0.54 0.00 0.00 0.00 175.76 177.13 2yr3 s VAL 23 N -0.99 0.11 0.09 0.00 0.11 -0.42 -4.96 120.40 114.33 2yr3 s VAL 23 Ca 0.15 -0.94 -0.16 0.00 -2.93 0.00 0.00 61.98 58.10 2yr3 s VAL 23 Cb -0.10 -1.11 -0.07 0.00 -1.53 0.00 0.00 36.38 33.57 2yr3 s VAL 23 CO 0.06 -0.52 0.52 -0.63 -3.33 0.00 0.00 175.10 171.20 2yr3 s ILE 24 N -3.18 4.86 -0.16 7.04 1.01 -1.26 0.29 121.20 129.80 2yr3 s ILE 24 Ca -0.00 0.95 -0.35 0.00 0.00 0.00 0.00 60.65 61.24 2yr3 s ILE 24 Cb 0.02 -3.78 -0.12 0.00 0.01 0.00 0.00 42.46 38.58 2yr3 s ILE 24 CO -0.07 0.43 1.89 1.21 0.00 0.00 0.00 174.94 178.40 2yr3 n GLU 25 N 1.36 1.87 0.00 2.79 2.13 -1.19 -0.46 120.64 127.15 2yr3 n GLU 25 Ca -0.09 0.68 0.00 0.00 0.66 0.00 0.00 57.16 58.40 2yr3 n GLU 25 Cb 0.52 -2.53 0.00 0.00 0.27 0.00 0.00 31.44 29.69 2yr3 n GLU 25 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 2yr3 n GLY 26 N 4.57 0.34 3.95 8.31 0.00 -0.95 -4.98 105.19 116.43 2yr3 n GLY 26 Ca 0.25 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 46.04 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 -0.77 2.38 -0.01 1.61 -1.52 0.39 -4.52 119.66 117.21 2yr3 s GLN 27 Ca 0.00 -0.51 0.01 0.00 -1.95 0.00 0.00 55.36 52.91 2yr3 s GLN 27 Cb 0.00 -2.33 -0.04 0.00 -0.22 0.00 0.00 33.01 30.43 2yr3 s GLN 27 CO 0.00 -0.97 -0.00 0.16 -0.25 0.00 0.00 175.29 174.23 2yr3 s ASP 28 N -4.47 5.10 -0.15 5.90 1.47 -1.26 -2.04 116.67 121.22 2yr3 s ASP 28 Ca 0.59 0.00 -0.07 0.00 1.18 0.00 0.00 52.55 54.25 2yr3 s ASP 28 Cb -0.11 -1.34 0.06 0.00 -0.34 0.00 0.00 42.92 41.20 2yr3 s ASP 28 CO 0.42 0.29 0.35 0.72 0.68 0.00 0.00 175.17 177.63 2yr3 s PHE 29 N -1.05 -0.54 -0.18 2.11 -0.12 -0.82 -5.03 117.98 112.34 2yr3 s PHE 29 Ca 0.18 1.16 -0.02 0.00 -0.05 0.00 0.00 56.93 58.20 2yr3 s PHE 29 Cb -0.11 0.18 -0.01 0.00 -0.63 0.00 0.00 43.02 42.45 2yr3 s PHE 29 CO 0.09 -0.34 -0.09 0.54 -0.05 0.00 0.00 175.22 175.37 2yr3 s VAL 30 N 1.65 3.14 -0.50 -2.49 0.11 -1.26 -1.60 120.40 119.45 2yr3 s VAL 30 Ca -0.07 -0.59 -0.27 0.00 -2.93 0.00 0.00 61.98 58.11 2yr3 s VAL 30 Cb -0.10 -2.38 0.03 0.00 -1.53 0.00 0.00 36.38 32.40 2yr3 s VAL 30 CO -0.11 0.47 1.05 -0.76 -3.33 0.00 0.00 175.10 172.42 2yr3 s LEU 31 N 1.02 3.79 -0.12 2.54 1.43 -0.45 -4.82 118.68 122.06 2yr3 s LEU 31 Ca -0.00 0.19 -0.03 0.00 -1.03 0.00 0.00 54.13 53.25 2yr3 s LEU 31 Cb -0.15 -3.28 -0.03 0.00 0.03 0.00 0.00 46.19 42.76 2yr3 s LEU 31 CO -0.01 -1.22 -0.01 -1.58 0.23 0.00 0.00 176.35 173.76 2yr3 s GLN 32 N 4.23 3.33 0.32 1.70 0.74 -1.26 -1.41 119.66 127.30 2yr3 s GLN 32 Ca 0.41 -0.45 0.04 0.00 0.05 0.00 0.00 55.36 55.41 2yr3 s GLN 32 Cb -0.09 -2.87 -0.01 0.00 1.10 0.00 0.00 33.01 31.14 2yr3 s GLN 32 CO 0.27 0.49 0.34 0.00 -0.55 0.00 0.00 175.29 175.85 2yr3 s SER 34 N -3.11 2.48 -0.06 0.00 0.15 -1.07 -3.04 113.70 109.04 2yr3 s SER 34 Ca 0.33 -0.44 -0.03 0.00 0.70 0.00 0.00 55.95 56.51 2yr3 s SER 34 Cb 0.01 -1.13 0.04 0.00 -1.71 0.00 0.00 66.02 63.23 2yr3 s SER 34 CO 0.23 0.06 0.14 0.54 1.20 0.00 0.00 173.24 175.42 2yr3 s VAL 35 N 0.71 -0.05 0.38 4.45 0.11 -0.99 -1.66 120.40 123.35 2yr3 s VAL 35 Ca -0.12 0.18 0.08 0.00 -2.93 0.00 0.00 61.98 59.18 2yr3 s VAL 35 Cb -0.16 -0.24 -0.04 0.00 -1.53 0.00 0.00 36.38 34.42 2yr3 s VAL 35 CO 0.03 0.07 0.23 -0.13 -3.33 0.00 0.00 175.10 171.97 2yr3 s ARG 36 N 1.15 2.43 0.00 1.54 0.52 0.95 -4.53 118.95 121.01 2yr3 s ARG 36 Ca -0.09 -1.58 0.00 0.00 -0.52 0.00 0.00 55.73 53.54 2yr3 s ARG 36 Cb -0.11 -2.23 0.00 0.00 0.52 0.00 0.00 34.95 33.13 2yr3 s ARG 36 CO -0.06 -0.02 0.00 0.41 0.02 0.00 0.00 175.30 175.65 2yr3 n GLY 37 N -1.30 2.95 3.62 -3.53 0.00 -1.26 -1.06 105.19 104.60 2yr3 n GLY 37 Ca -0.01 -1.34 -0.03 0.00 0.00 0.00 0.00 46.02 44.65 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 -0.58 1.05 2.61 2.01 -0.38 -4.21 115.64 114.14 2yr3 s THR 38 Ca 0.00 0.00 -0.14 0.00 0.31 0.00 0.00 61.69 61.86 2yr3 s THR 38 Cb 0.00 -1.00 0.22 0.00 0.01 0.00 0.00 72.50 71.73 2yr3 s THR 38 CO 0.00 0.00 1.10 -2.16 -0.69 0.00 0.00 174.62 172.87 2yr3 s PRO 39 N 2.37 -0.03 -0.14 4.92 0.04 -1.26 -1.68 135.00 139.22 2yr3 s PRO 39 Ca -0.07 0.36 -0.38 0.00 0.04 0.00 0.00 61.00 60.96 2yr3 s PRO 39 Cb -0.09 -1.70 -0.15 0.00 0.04 0.00 0.00 34.50 32.61 2yr3 s PRO 39 CO -0.19 -3.01 1.69 0.28 0.04 0.00 0.00 177.00 175.82 2yr3 n VAL 40 N -4.34 0.29 -2.23 -0.36 0.31 -1.26 -4.79 118.33 105.95 2yr3 n VAL 40 Ca 0.07 -0.05 -0.35 0.00 -0.01 0.00 0.00 64.34 63.99 2yr3 n VAL 40 Cb 0.58 -1.32 0.00 0.00 -0.91 0.00 0.00 33.84 32.19 2yr3 n VAL 40 CO 0.00 0.00 0.00 -2.16 -1.32 0.00 0.00 176.83 173.35 2yr3 s PRO 41 N 2.93 3.33 0.08 5.55 0.04 -1.26 -4.89 135.00 140.77 2yr3 s PRO 41 Ca 0.93 1.60 -0.31 0.00 0.04 0.00 0.00 61.00 63.26 2yr3 s PRO 41 Cb -0.94 -2.00 -0.08 0.00 0.04 0.00 0.00 34.50 31.52 2yr3 s PRO 41 CO 0.57 -0.87 1.51 1.03 0.04 0.00 0.00 177.00 179.29 2yr3 s ARG 42 N -3.33 4.25 -0.39 4.56 3.00 -0.53 -4.74 118.95 121.77 2yr3 s ARG 42 Ca 0.72 2.18 -0.14 0.00 0.00 0.00 0.00 55.73 58.50 2yr3 s ARG 42 Cb -0.24 -3.44 0.01 0.00 0.00 0.00 0.00 34.95 31.29 2yr3 s ARG 42 CO 0.28 -0.60 0.27 0.42 0.00 0.00 0.00 175.30 175.66 2yr3 s ILE 43 N 1.99 5.15 -0.12 1.52 -1.09 -1.26 -3.64 121.20 123.75 2yr3 s ILE 43 Ca 0.69 -0.59 -0.01 0.00 -2.23 0.00 0.00 60.65 58.50 2yr3 s ILE 43 Cb -0.38 -3.81 0.04 0.00 -1.58 0.00 0.00 42.46 36.73 2yr3 s ILE 43 CO 0.30 -0.22 -0.01 -0.89 -1.23 0.00 0.00 174.94 172.89 2yr3 s THR 44 N 1.67 0.58 0.02 2.92 2.01 -1.16 -5.00 115.64 116.67 2yr3 s THR 44 Ca 0.05 -0.17 -0.12 0.00 0.31 0.00 0.00 61.69 61.76 2yr3 s THR 44 Cb -0.19 -0.80 -0.05 0.00 0.01 0.00 0.00 72.50 71.47 2yr3 s THR 44 CO 0.10 0.15 0.37 0.26 -0.69 0.00 0.00 174.62 174.81 2yr3 s TRP 45 N 1.87 3.66 0.02 4.92 0.52 -1.26 -2.38 118.94 126.29 2yr3 s TRP 45 Ca 0.03 0.86 0.01 0.00 0.02 0.00 0.00 56.10 57.02 2yr3 s TRP 45 Cb -0.14 -2.20 -0.02 0.00 -1.15 0.00 0.00 33.47 29.97 2yr3 s TRP 45 CO -0.07 0.61 -0.04 -0.51 0.02 0.00 0.00 176.95 176.96 2yr3 s LEU 46 N -1.40 2.19 -0.90 2.99 1.02 -0.85 -0.23 118.68 121.50 2yr3 s LEU 46 Ca 0.26 -0.41 -0.16 0.00 0.02 0.00 0.00 54.13 53.85 2yr3 s LEU 46 Cb -0.15 -0.04 0.18 0.00 0.02 0.00 0.00 46.19 46.20 2yr3 s LEU 46 CO 0.14 -0.19 0.96 -0.22 0.02 0.00 0.00 176.35 177.06 2yr3 s LEU 47 N -1.16 5.96 -1.26 1.79 2.96 -0.78 -1.88 118.68 124.32 2yr3 s LEU 47 Ca -0.10 -2.46 -0.10 0.00 -0.22 0.00 0.00 54.13 51.25 2yr3 s LEU 47 Cb -0.08 -2.30 0.10 0.00 0.50 0.00 0.00 46.19 44.42 2yr3 s LEU 47 CO -0.00 -0.78 0.25 -0.46 -1.32 0.00 0.00 176.35 174.04 2yr3 n ASN 48 N 5.08 -0.48 0.00 3.68 0.23 -0.81 -4.14 115.26 118.82 2yr3 n ASN 48 Ca 0.19 -0.91 0.00 0.00 -0.53 0.00 0.00 54.58 53.33 2yr3 n ASN 48 Cb 0.47 -1.15 0.00 0.00 -2.08 0.00 0.00 39.78 37.02 2yr3 n ASN 48 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 2yr3 n GLY 49 N -1.42 -1.30 3.90 4.83 0.00 -1.26 -5.04 105.19 104.90 2yr3 n GLY 49 Ca -0.05 0.61 -0.28 0.00 0.00 0.00 0.00 46.02 46.30 2yr3 n GLY 49 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2yr3 s GLN 50 N 0.00 3.64 0.56 1.61 -1.52 -1.26 -4.96 119.66 117.74 2yr3 s GLN 50 Ca 0.00 0.16 -0.19 0.00 -1.95 0.00 0.00 55.36 53.39 2yr3 s GLN 50 Cb 0.00 -2.50 -0.05 0.00 -0.22 0.00 0.00 33.01 30.24 2yr3 s GLN 50 CO 0.00 0.03 1.13 -1.25 -0.25 0.00 0.00 175.29 174.95 2yr3 s PRO 51 N -4.00 3.27 0.45 2.91 0.04 -1.26 -1.86 135.00 134.56 2yr3 s PRO 51 Ca 0.47 1.57 -0.21 0.00 0.04 0.00 0.00 61.00 62.87 2yr3 s PRO 51 Cb -0.10 -2.00 -0.09 0.00 0.04 0.00 0.00 34.50 32.35 2yr3 s PRO 51 CO 0.34 -0.91 1.03 0.42 0.04 0.00 0.00 177.00 177.92 2yr3 s ILE 52 N -1.87 3.87 -0.08 0.56 1.01 0.67 -4.86 121.20 120.50 2yr3 s ILE 52 Ca 0.72 1.23 0.10 0.00 0.00 0.00 0.00 60.65 62.69 2yr3 s ILE 52 Cb -0.23 -3.53 -0.14 0.00 0.01 0.00 0.00 42.46 38.57 2yr3 s ILE 52 CO 0.29 -0.19 0.08 0.00 0.00 0.00 0.00 174.94 175.13 2yr3 n GLN 53 N -0.69 1.87 -1.30 2.79 6.02 -1.26 -4.56 117.38 120.25 2yr3 n GLN 53 Ca 0.08 -0.03 -0.27 0.00 -0.01 0.00 0.00 57.00 56.77 2yr3 n GLN 53 Cb 0.52 -1.27 0.12 0.00 1.02 0.00 0.00 30.24 30.63 2yr3 n GLN 53 CO 0.00 0.00 0.00 2.48 -1.01 0.00 0.00 177.06 178.53 2yr3 n TYR 54 N -2.28 2.89 -3.53 1.08 0.18 -1.26 -4.93 117.16 109.31 2yr3 n TYR 54 Ca -0.14 -2.41 -0.41 0.00 1.88 0.00 0.00 57.90 56.82 2yr3 n TYR 54 Cb 0.72 -1.08 -0.11 0.00 -0.38 0.00 0.00 39.34 38.50 2yr3 n TYR 54 CO 0.00 0.00 0.00 0.00 -2.08 0.00 0.00 176.86 174.78 2yr3 s ALA 55 N -3.57 3.47 -0.43 -3.48 0.00 -1.26 -4.97 121.76 111.51 2yr3 s ALA 55 Ca 0.59 -1.46 -0.03 0.00 0.00 0.00 0.00 51.96 51.06 2yr3 s ALA 55 Cb 0.48 -2.68 0.14 0.00 0.00 0.00 0.00 23.12 21.06 2yr3 s ALA 55 CO 0.03 -1.08 2.46 0.54 0.00 0.00 0.00 175.76 177.72 2yr3 n ARG 56 N 5.10 2.23 -1.37 0.00 1.74 -1.26 -4.99 116.66 118.11 2yr3 n ARG 56 Ca -0.12 -2.18 -0.37 0.00 -0.77 0.00 0.00 57.85 54.41 2yr3 n ARG 56 Cb 0.49 -1.98 0.06 0.00 -1.02 0.00 0.00 32.46 30.01 2yr3 n ARG 56 CO 0.00 0.00 0.00 -1.13 -1.52 0.00 0.00 177.63 174.98 2yr3 n SER 57 N 0.56 -0.84 -3.58 0.55 3.41 -1.26 -4.55 113.62 107.90 2yr3 n SER 57 Ca 0.44 0.66 -0.19 0.00 -0.26 0.00 0.00 58.87 59.52 2yr3 n SER 57 Cb 0.56 -1.23 -0.15 0.00 -0.26 0.00 0.00 64.21 63.13 2yr3 n SER 57 CO 0.00 0.00 0.00 0.42 -0.16 0.00 0.00 175.04 175.30 2yr3 s THR 58 N -1.80 -0.26 -0.38 6.66 -4.23 0.08 -4.97 115.64 110.73 2yr3 s THR 58 Ca 0.68 0.04 -0.14 0.00 -1.18 0.00 0.00 61.69 61.10 2yr3 s THR 58 Cb -0.38 -0.52 0.01 0.00 1.34 0.00 0.00 72.50 72.94 2yr3 s THR 58 CO 0.55 -0.09 0.27 0.00 -0.54 0.00 0.00 174.62 174.81 2yr3 s GLU 60 N 1.68 1.41 -1.59 0.00 -1.05 -0.71 -4.79 118.70 113.64 2yr3 s GLU 60 Ca 0.05 -0.46 -0.11 0.00 -0.15 0.00 0.00 54.97 54.30 2yr3 s GLU 60 Cb -0.18 -1.25 0.10 0.00 -0.44 0.00 0.00 34.13 32.35 2yr3 s GLU 60 CO 0.10 0.17 0.62 0.00 0.95 0.00 0.00 175.26 177.10 2yr3 n ALA 61 N 3.25 -1.56 -2.57 -0.84 0.00 -1.26 0.21 120.51 117.75 2yr3 n ALA 61 Ca -0.18 -0.12 -0.15 0.00 0.00 0.00 0.00 53.44 52.99 2yr3 n ALA 61 Cb 0.53 -2.66 0.01 0.00 0.00 0.00 0.00 19.45 17.33 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 -1.67 -0.17 2.89 0.00 0.00 -1.26 -5.00 105.19 99.98 2yr3 n GLY 62 Ca -0.08 -0.21 -0.30 0.00 0.00 0.00 0.00 46.02 45.42 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 -2.86 1.53 -0.12 1.61 1.01 0.13 -2.34 120.40 119.36 2yr3 s VAL 63 Ca 0.12 -1.66 -0.28 0.00 0.00 0.00 0.00 61.98 60.16 2yr3 s VAL 63 Cb -0.05 -2.04 -0.01 0.00 0.00 0.00 0.00 36.38 34.27 2yr3 s VAL 63 CO 0.15 -0.48 0.94 0.00 0.00 0.00 0.00 175.10 175.71 2yr3 s ALA 64 N 1.31 3.44 0.04 5.51 0.00 -1.17 -1.74 121.76 129.15 2yr3 s ALA 64 Ca 0.06 0.26 0.05 0.00 0.00 0.00 0.00 51.96 52.33 2yr3 s ALA 64 Cb -0.18 -3.36 -0.02 0.00 0.00 0.00 0.00 23.12 19.56 2yr3 s ALA 64 CO -0.14 -0.61 -0.15 -1.21 0.00 0.00 0.00 175.76 173.66 2yr3 s GLU 65 N 2.02 0.98 -0.27 0.00 2.02 -0.91 -1.47 118.70 121.08 2yr3 s GLU 65 Ca 0.45 -0.77 -0.01 0.00 0.02 0.00 0.00 54.97 54.65 2yr3 s GLU 65 Cb -0.18 -1.00 0.09 0.00 0.10 0.00 0.00 34.13 33.14 2yr3 s GLU 65 CO 0.16 0.25 0.07 -1.17 0.02 0.00 0.00 175.26 174.59 2yr3 s LEU 66 N -1.13 1.84 -0.13 1.80 2.96 -0.50 -0.74 118.68 122.78 2yr3 s LEU 66 Ca 0.02 -1.36 -0.29 0.00 -0.22 0.00 0.00 54.13 52.28 2yr3 s LEU 66 Cb -0.08 -0.77 -0.01 0.00 0.50 0.00 0.00 46.19 45.83 2yr3 s LEU 66 CO 0.01 -0.38 1.09 -1.00 -1.32 0.00 0.00 176.35 174.76 2yr3 s HIS 67 N 1.71 3.31 -0.29 5.38 3.76 -1.26 -1.35 115.29 126.55 2yr3 s HIS 67 Ca 0.06 1.40 0.02 0.00 -0.15 0.00 0.00 55.06 56.39 2yr3 s HIS 67 Cb -0.17 -3.30 0.08 0.00 1.11 0.00 0.00 32.58 30.30 2yr3 s HIS 67 CO -0.20 -0.74 0.01 0.42 -0.85 0.00 0.00 174.74 173.38 2yr3 s ILE 68 N 2.50 1.75 0.27 0.60 -1.09 -0.63 -4.49 121.20 120.11 2yr3 s ILE 68 Ca 0.50 -1.75 -0.02 0.00 -2.23 0.00 0.00 60.65 57.16 2yr3 s ILE 68 Cb -0.20 -2.17 -0.04 0.00 -1.58 0.00 0.00 42.46 38.47 2yr3 s ILE 68 CO 0.16 -0.41 0.49 0.00 -1.23 0.00 0.00 174.94 173.94 2yr3 s GLN 69 N 1.22 3.55 -0.99 2.79 -2.07 -1.26 -1.95 119.66 120.94 2yr3 s GLN 69 Ca 0.04 -0.22 -0.01 0.00 -1.82 0.00 0.00 55.36 53.35 2yr3 s GLN 69 Cb -0.19 -2.73 -0.01 0.00 -1.09 0.00 0.00 33.01 29.00 2yr3 s GLN 69 CO -0.11 0.27 0.83 -3.47 -1.32 0.00 0.00 175.29 171.50 2yr3 n ASP 70 N -1.04 -2.52 -4.49 12.60 2.03 -1.23 -4.82 116.55 117.08 2yr3 n ASP 70 Ca -0.04 -0.53 -0.45 0.00 0.52 0.00 0.00 54.79 54.29 2yr3 n ASP 70 Cb 0.54 -4.40 -0.07 0.00 -0.72 0.00 0.00 41.12 36.47 2yr3 n ASP 70 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2yr3 n ALA 71 N -3.55 0.88 -2.59 -1.67 0.00 -0.86 -4.74 120.51 107.97 2yr3 n ALA 71 Ca -0.22 -0.34 -0.27 0.00 0.00 0.00 0.00 53.44 52.61 2yr3 n ALA 71 Cb 0.64 -2.68 -0.02 0.00 0.00 0.00 0.00 19.45 17.38 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 8.97 4.04 0.00 0.00 1.43 -1.26 -2.23 118.68 129.62 2yr3 s LEU 72 Ca 1.11 0.58 0.15 0.00 -1.03 0.00 0.00 54.13 54.94 2yr3 s LEU 72 Cb -0.74 -3.42 0.71 0.00 0.03 0.00 0.00 46.19 42.77 2yr3 s LEU 72 CO 0.43 -0.23 1.42 -0.81 0.23 0.00 0.00 176.35 177.38 2yr3 n PRO 73 N -1.30 0.15 -0.01 1.29 -0.04 -1.26 -1.88 135.00 131.94 2yr3 n PRO 73 Ca -0.03 0.18 0.12 0.00 -0.04 0.00 0.00 63.50 63.73 2yr3 n PRO 73 Cb 0.55 -1.50 0.21 0.00 -0.04 0.00 0.00 33.50 32.72 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 -1.35 2.18 0.04 0.54 0.28 -1.26 -4.06 120.64 117.01 2yr3 n GLU 74 Ca 0.06 -1.71 0.06 0.00 -0.16 0.00 0.00 57.16 55.40 2yr3 n GLU 74 Cb 0.13 -1.47 -0.08 0.00 1.43 0.00 0.00 31.44 31.46 2yr3 n GLU 74 CO 0.00 0.00 0.00 -0.25 -0.16 0.00 0.00 177.13 176.72 2yr3 n ASP 75 N 1.07 0.59 -4.52 -1.84 8.00 -0.79 -4.87 116.55 114.19 2yr3 n ASP 75 Ca 0.16 0.25 -0.39 0.00 0.71 0.00 0.00 54.79 55.51 2yr3 n ASP 75 Cb 0.54 0.74 -0.08 0.00 -0.02 0.00 0.00 41.12 42.29 2yr3 n ASP 75 CO 0.00 0.00 0.00 1.57 -0.39 0.00 0.00 177.20 178.38 2yr3 n HIS 76 N -2.66 1.08 0.00 1.24 -0.00 -1.26 -4.68 115.22 108.94 2yr3 n HIS 76 Ca -0.07 0.24 0.00 0.00 -0.00 0.00 0.00 57.72 57.89 2yr3 n HIS 76 Cb 0.70 -2.53 0.00 0.00 -0.00 0.00 0.00 29.99 28.17 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 6.25 3.58 2.82 1.57 0.00 -1.18 -5.02 105.19 113.21 2yr3 n GLY 77 Ca 0.49 -0.12 -0.29 0.00 0.00 0.00 0.00 46.02 46.10 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 0.16 1.03 -0.02 2.61 2.01 -1.26 -2.79 115.64 117.39 2yr3 s THR 78 Ca 0.00 -1.09 -0.30 0.00 0.31 0.00 0.00 61.69 60.61 2yr3 s THR 78 Cb 0.00 -1.54 -0.03 0.00 0.01 0.00 0.00 72.50 70.94 2yr3 s THR 78 CO 0.00 -0.32 1.03 -0.31 -0.69 0.00 0.00 174.62 174.33 2yr3 s TYR 79 N 1.59 3.57 -0.20 4.92 1.51 -1.15 -1.92 117.35 125.67 2yr3 s TYR 79 Ca 0.01 1.59 -0.02 0.00 -1.01 0.00 0.00 57.07 57.64 2yr3 s TYR 79 Cb -0.18 -3.19 -0.00 0.00 -0.11 0.00 0.00 41.96 38.48 2yr3 s TYR 79 CO -0.12 -0.30 -0.08 0.99 -1.11 0.00 0.00 175.55 174.92 2yr3 s THR 80 N 1.32 3.08 -0.45 -0.71 2.01 -0.79 -0.81 115.64 119.30 2yr3 s THR 80 Ca 0.52 -0.60 -0.09 0.00 0.31 0.00 0.00 61.69 61.84 2yr3 s THR 80 Cb -0.22 -2.37 0.11 0.00 0.01 0.00 0.00 72.50 70.03 2yr3 s THR 80 CO 0.25 0.46 0.31 0.00 -0.69 0.00 0.00 174.62 174.95 2yr3 s LEU 82 N 1.36 4.44 -0.22 0.00 2.96 -1.00 -2.71 118.68 123.50 2yr3 s LEU 82 Ca 0.05 1.47 -0.04 0.00 -0.22 0.00 0.00 54.13 55.39 2yr3 s LEU 82 Cb -0.25 -3.27 0.07 0.00 0.50 0.00 0.00 46.19 43.24 2yr3 s LEU 82 CO -0.00 -0.02 0.09 0.00 -1.32 0.00 0.00 176.35 175.09 2yr3 s ALA 83 N 0.10 0.73 0.07 5.97 0.00 0.50 -2.96 121.76 126.16 2yr3 s ALA 83 Ca 0.40 -0.74 0.03 0.00 0.00 0.00 0.00 51.96 51.65 2yr3 s ALA 83 Cb -0.21 -1.22 -0.03 0.00 0.00 0.00 0.00 23.12 21.66 2yr3 s ALA 83 CO 0.23 -1.35 -0.10 -1.83 0.00 0.00 0.00 175.76 172.72 2yr3 s GLU 84 N 2.01 0.71 0.18 0.00 -1.05 -1.25 -0.88 118.70 118.42 2yr3 s GLU 84 Ca 0.04 -0.97 0.03 0.00 -0.15 0.00 0.00 54.97 53.92 2yr3 s GLU 84 Cb -0.16 -0.48 -0.01 0.00 -0.44 0.00 0.00 34.13 33.04 2yr3 s GLU 84 CO -0.18 0.08 0.17 0.27 0.95 0.00 0.00 175.26 176.56 2yr3 n ASN 85 N 1.04 -0.45 0.30 0.83 0.23 0.28 -1.45 115.26 116.03 2yr3 n ASN 85 Ca -0.20 -2.12 0.20 0.00 -0.53 0.00 0.00 54.58 51.94 2yr3 n ASN 85 Cb 0.56 0.98 1.04 0.00 -2.08 0.00 0.00 39.78 40.28 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 1.60 1.00 -1.58 -2.53 0.00 -1.88 -3.27 119.26 112.60 2yr3 h ALA 86 Ca -0.13 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.78 2yr3 h ALA 86 Cb 0.63 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.42 2yr3 h ALA 86 CO 0.18 0.00 0.00 1.28 0.00 0.00 0.00 179.25 180.71 2yr3 n LEU 87 N -2.93 1.10 0.00 0.00 7.99 -1.26 -5.07 117.00 116.83 2yr3 n LEU 87 Ca -0.02 0.16 0.00 0.00 -0.01 0.00 0.00 56.01 56.14 2yr3 n LEU 87 Cb 0.10 -0.24 0.00 0.00 -0.11 0.00 0.00 43.42 43.17 2yr3 n LEU 87 CO 0.19 -0.24 0.00 0.61 -1.51 0.00 0.00 177.39 176.45 2yr3 n GLY 88 N 2.19 4.83 3.16 -0.72 0.00 -1.24 -4.97 105.19 108.44 2yr3 n GLY 88 Ca 0.00 -1.89 -0.12 0.00 0.00 0.00 0.00 46.02 44.01 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 -1.14 0.30 0.06 1.61 -2.07 -1.26 -0.55 119.66 116.61 2yr3 s GLN 89 Ca 0.00 0.60 -0.05 0.00 -1.82 0.00 0.00 55.36 54.09 2yr3 s GLN 89 Cb 0.00 -0.03 -0.02 0.00 -1.09 0.00 0.00 33.01 31.87 2yr3 s GLN 89 CO 0.00 -0.14 0.08 0.14 -1.32 0.00 0.00 175.29 174.05 2yr3 s VAL 90 N 1.11 0.17 0.01 3.63 -7.23 -0.06 -4.98 120.40 113.05 2yr3 s VAL 90 Ca -0.08 -1.40 -0.13 0.00 -1.81 0.00 0.00 61.98 58.57 2yr3 s VAL 90 Cb -0.08 -1.30 0.02 0.00 0.56 0.00 0.00 36.38 35.57 2yr3 s VAL 90 CO -0.08 -0.77 0.27 -0.94 -0.31 0.00 0.00 175.10 173.27 2yr3 s SER 91 N -2.71 -0.12 0.08 4.85 1.04 -1.26 -0.37 113.70 115.20 2yr3 s SER 91 Ca 0.03 -0.06 0.00 0.00 0.48 0.00 0.00 55.95 56.41 2yr3 s SER 91 Cb 0.05 0.30 -0.04 0.00 0.10 0.00 0.00 66.02 66.43 2yr3 s SER 91 CO -0.09 -0.48 -0.05 0.00 0.98 0.00 0.00 173.24 173.60 2yr3 s SER 93 N -2.98 3.73 0.24 0.00 1.04 -1.26 -1.38 113.70 113.08 2yr3 s SER 93 Ca 0.09 -1.42 -0.13 0.00 0.48 0.00 0.00 55.95 54.98 2yr3 s SER 93 Cb 0.06 -0.22 -0.00 0.00 0.10 0.00 0.00 66.02 65.96 2yr3 s SER 93 CO -0.07 -0.53 0.47 0.00 0.98 0.00 0.00 173.24 174.09 2yr3 s ALA 94 N -2.81 -0.29 -0.27 5.32 0.00 0.01 -4.33 121.76 119.39 2yr3 s ALA 94 Ca 0.31 -0.83 -0.02 0.00 0.00 0.00 0.00 51.96 51.42 2yr3 s ALA 94 Cb 0.09 1.04 0.09 0.00 0.00 0.00 0.00 23.12 24.33 2yr3 s ALA 94 CO 0.16 -0.84 0.08 -0.46 0.00 0.00 0.00 175.76 174.69 2yr3 s TRP 95 N -4.00 1.23 -0.16 0.00 -0.11 -1.26 -2.92 118.94 111.71 2yr3 s TRP 95 Ca 0.21 -1.29 -0.06 0.00 1.22 0.00 0.00 56.10 56.18 2yr3 s TRP 95 Cb -0.01 -1.34 -0.04 0.00 -1.50 0.00 0.00 33.47 30.59 2yr3 s TRP 95 CO 0.08 -0.78 0.04 0.08 -4.62 0.00 0.00 176.95 171.75 2yr3 s VAL 96 N 1.78 4.62 -0.04 5.86 1.01 -1.12 -2.47 120.40 130.06 2yr3 s VAL 96 Ca 0.06 -0.10 0.03 0.00 0.00 0.00 0.00 61.98 61.97 2yr3 s VAL 96 Cb -0.17 -3.05 -0.03 0.00 0.00 0.00 0.00 36.38 33.13 2yr3 s VAL 96 CO -0.22 0.49 -0.13 0.42 0.00 0.00 0.00 175.10 175.67 2yr3 s THR 97 N 0.12 3.19 -0.30 3.92 -4.23 0.62 -3.10 115.64 115.86 2yr3 s THR 97 Ca 0.04 -0.73 0.03 0.00 -1.18 0.00 0.00 61.69 59.84 2yr3 s THR 97 Cb -0.12 -2.28 0.08 0.00 1.34 0.00 0.00 72.50 71.52 2yr3 s THR 97 CO 0.01 0.55 0.00 -0.69 -0.54 0.00 0.00 174.62 173.95 2yr3 s VAL 98 N -0.79 1.94 -1.18 2.29 1.01 -1.26 -1.31 120.40 121.11 2yr3 s VAL 98 Ca 0.12 -1.87 0.00 0.00 0.00 0.00 0.00 61.98 60.23 2yr3 s VAL 98 Cb -0.11 -2.31 0.00 0.00 0.00 0.00 0.00 36.38 33.96 2yr3 s VAL 98 CO 0.02 -0.40 0.29 1.41 0.00 0.00 0.00 175.10 176.42