#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 3.88 -0.26 1.61 0.01 -1.26 -5.06 113.70 112.62 2yr3 s SER 2 Ca 0.00 -3.32 -0.27 0.00 1.31 0.00 0.00 55.95 53.67 2yr3 s SER 2 Cb 0.00 -1.29 0.16 0.00 0.21 0.00 0.00 66.02 65.10 2yr3 s SER 2 CO 0.00 -0.16 1.24 -0.55 0.41 0.00 0.00 173.24 174.17 2yr3 s SER 3 N -0.62 -0.20 0.20 2.44 0.15 -1.26 -5.17 113.70 109.24 2yr3 s SER 3 Ca 0.24 0.32 -0.04 0.00 0.70 0.00 0.00 55.95 57.17 2yr3 s SER 3 Cb -0.10 0.30 -0.05 0.00 -1.71 0.00 0.00 66.02 64.45 2yr3 s SER 3 CO -0.11 -0.12 0.43 -0.83 1.20 0.00 0.00 173.24 173.81 2yr3 s GLY 4 N -0.44 2.03 0.13 9.45 0.00 -1.26 -5.11 107.32 112.13 2yr3 s GLY 4 Ca 0.05 -0.62 -0.08 0.00 0.00 0.00 0.00 44.72 44.07 2yr3 s GLY 4 CO -0.08 -0.54 0.22 -0.56 0.00 0.00 0.00 173.10 172.15 2yr3 s SER 5 N -2.80 0.11 -0.61 1.64 0.01 -1.26 -5.11 113.70 105.67 2yr3 s SER 5 Ca 0.41 -0.85 -0.24 0.00 1.31 0.00 0.00 55.95 56.59 2yr3 s SER 5 Cb -0.11 0.38 0.05 0.00 0.21 0.00 0.00 66.02 66.55 2yr3 s SER 5 CO 0.27 -0.82 1.00 -0.94 0.41 0.00 0.00 173.24 173.16 2yr3 s SER 6 N -2.94 6.26 -0.39 2.44 1.04 -1.26 -4.96 113.70 113.89 2yr3 s SER 6 Ca 0.14 -0.59 0.01 0.00 0.48 0.00 0.00 55.95 55.99 2yr3 s SER 6 Cb 0.04 -2.45 0.14 0.00 0.10 0.00 0.00 66.02 63.85 2yr3 s SER 6 CO -0.03 -1.39 0.23 -0.83 0.98 0.00 0.00 173.24 172.19 2yr3 s GLY 7 N 3.27 1.19 0.72 7.32 0.00 -1.26 -5.13 107.32 113.44 2yr3 s GLY 7 Ca 0.28 -2.18 -0.16 0.00 0.00 0.00 0.00 44.72 42.67 2yr3 s GLY 7 CO 0.16 1.88 0.90 1.15 0.00 0.00 0.00 173.10 177.18 2yr3 n MET 8 N 3.79 0.46 -3.63 2.90 -0.00 -1.26 -5.00 117.12 114.38 2yr3 n MET 8 Ca 0.11 0.21 -0.23 0.00 -0.00 0.00 0.00 57.70 57.79 2yr3 n MET 8 Cb 0.36 -2.16 -0.02 0.00 -0.00 0.00 0.00 33.22 31.40 2yr3 n MET 8 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 175.97 174.76 2yr3 s GLU 9 N -3.26 3.47 0.20 3.17 2.02 -1.26 -5.02 118.70 118.02 2yr3 s GLU 9 Ca 0.72 -0.49 0.03 0.00 0.02 0.00 0.00 54.97 55.25 2yr3 s GLU 9 Cb -0.34 -2.76 -0.05 0.00 0.10 0.00 0.00 34.13 31.07 2yr3 s GLU 9 CO 0.52 0.28 -0.01 0.14 0.02 0.00 0.00 175.26 176.21 2yr3 s VAL 10 N -2.15 0.88 0.48 2.63 -7.23 -0.62 -4.97 120.40 109.42 2yr3 s VAL 10 Ca 0.38 -2.01 -0.10 0.00 -1.81 0.00 0.00 61.98 58.43 2yr3 s VAL 10 Cb -0.10 -2.21 -0.05 0.00 0.56 0.00 0.00 36.38 34.58 2yr3 s VAL 10 CO 0.33 -0.42 0.85 0.00 -0.31 0.00 0.00 175.10 175.54 2yr3 s ALA 11 N -3.53 3.28 0.77 1.32 0.00 -1.26 -2.26 121.76 120.08 2yr3 s ALA 11 Ca 0.26 -0.21 -0.11 0.00 0.00 0.00 0.00 51.96 51.90 2yr3 s ALA 11 Cb 0.06 -2.79 0.06 0.00 0.00 0.00 0.00 23.12 20.44 2yr3 s ALA 11 CO 0.06 -0.25 1.09 -1.25 0.00 0.00 0.00 175.76 175.41 2yr3 s PRO 12 N -4.34 2.27 -0.23 0.00 0.04 -1.26 -4.18 135.00 127.30 2yr3 s PRO 12 Ca 0.52 1.17 -0.31 0.00 0.04 0.00 0.00 61.00 62.42 2yr3 s PRO 12 Cb -0.10 -1.90 0.16 0.00 0.04 0.00 0.00 34.50 32.70 2yr3 s PRO 12 CO 0.39 -1.63 1.22 -1.12 0.04 0.00 0.00 177.00 175.89 2yr3 s SER 13 N -3.39 -0.16 -0.46 6.66 0.01 -1.14 -4.79 113.70 110.43 2yr3 s SER 13 Ca 0.61 0.14 -0.12 0.00 1.31 0.00 0.00 55.95 57.89 2yr3 s SER 13 Cb -0.17 0.14 0.09 0.00 0.21 0.00 0.00 66.02 66.29 2yr3 s SER 13 CO 0.56 -0.17 0.36 -0.36 0.41 0.00 0.00 173.24 174.04 2yr3 s PHE 14 N -1.32 3.31 0.20 2.43 0.08 -1.26 -0.83 117.98 120.58 2yr3 s PHE 14 Ca 0.06 -1.35 -0.02 0.00 0.12 0.00 0.00 56.93 55.74 2yr3 s PHE 14 Cb -0.01 -3.25 0.12 0.00 -0.57 0.00 0.00 43.02 39.32 2yr3 s PHE 14 CO -0.04 -0.88 1.50 1.03 -0.10 0.00 0.00 175.22 176.73 2yr3 h SER 15 N 8.61 0.56 -2.63 1.36 0.87 -1.22 -3.37 113.55 117.73 2yr3 h SER 15 Ca -0.26 -0.31 -0.60 0.00 -1.23 0.00 0.00 61.79 59.39 2yr3 h SER 15 Cb 1.09 -0.16 -0.40 0.00 -0.44 0.00 0.00 62.40 62.49 2yr3 h SER 15 CO 0.86 1.01 -0.80 -1.20 -0.53 0.00 0.00 176.83 176.17 2yr3 n SER 16 N -3.94 1.17 -4.66 6.23 7.64 -1.11 -4.93 113.62 114.02 2yr3 n SER 16 Ca -0.03 -2.78 -0.36 0.00 1.01 0.00 0.00 58.87 56.71 2yr3 n SER 16 Cb 0.62 -0.65 0.09 0.00 -1.01 0.00 0.00 64.21 63.26 2yr3 n SER 16 CO 0.00 0.00 0.00 1.33 -3.01 0.00 0.00 175.04 173.36 2yr3 n VAL 17 N 2.31 3.19 -1.33 0.44 0.24 -1.26 -2.55 118.33 119.37 2yr3 n VAL 17 Ca 0.25 -0.37 -0.35 0.00 -2.04 0.00 0.00 64.34 61.84 2yr3 n VAL 17 Cb 0.43 -1.22 0.11 0.00 -1.47 0.00 0.00 33.84 31.69 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 -3.91 3.29 0.02 1.34 1.43 -1.26 -4.95 118.68 114.64 2yr3 s LEU 18 Ca 0.76 2.47 0.03 0.00 -1.03 0.00 0.00 54.13 56.36 2yr3 s LEU 18 Cb -0.34 -4.60 -0.01 0.00 0.03 0.00 0.00 46.19 41.26 2yr3 s LEU 18 CO 0.48 -2.45 -0.08 -1.59 0.23 0.00 0.00 176.35 172.93 2yr3 s LYS 19 N -3.86 0.60 0.24 1.70 -2.85 -1.26 -4.89 119.74 109.42 2yr3 s LYS 19 Ca 0.77 -0.49 -0.19 0.00 -1.00 0.00 0.00 55.97 55.05 2yr3 s LYS 19 Cb -0.32 -0.52 -0.13 0.00 -2.06 0.00 0.00 37.83 34.80 2yr3 s LYS 19 CO 0.47 0.13 0.24 -0.25 0.10 0.00 0.00 175.35 176.03 2yr3 n ASP 20 N 2.27 -1.64 -3.79 0.03 8.00 -1.26 -4.84 116.55 115.32 2yr3 n ASP 20 Ca -0.17 0.77 -0.10 0.00 0.71 0.00 0.00 54.79 56.00 2yr3 n ASP 20 Cb 0.56 -0.73 -0.07 0.00 -0.02 0.00 0.00 41.12 40.87 2yr3 n ASP 20 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 2yr3 s ALA 22 N -3.41 1.33 0.04 0.00 0.00 -1.26 -2.62 121.76 115.84 2yr3 s ALA 22 Ca 0.01 -1.09 -0.15 0.00 0.00 0.00 0.00 51.96 50.73 2yr3 s ALA 22 Cb 0.02 -0.12 0.03 0.00 0.00 0.00 0.00 23.12 23.05 2yr3 s ALA 22 CO -0.09 0.19 0.35 0.54 0.00 0.00 0.00 175.76 176.75 2yr3 s VAL 23 N -1.39 0.07 0.13 0.00 0.11 -1.00 -5.01 120.40 113.32 2yr3 s VAL 23 Ca 0.01 -0.59 -0.01 0.00 -2.93 0.00 0.00 61.98 58.47 2yr3 s VAL 23 Cb -0.09 -0.93 -0.04 0.00 -1.53 0.00 0.00 36.38 33.79 2yr3 s VAL 23 CO 0.03 -0.32 0.30 -0.63 -3.33 0.00 0.00 175.10 171.14 2yr3 s ILE 24 N -2.47 5.29 -0.24 7.04 1.01 -1.26 0.03 121.20 130.60 2yr3 s ILE 24 Ca -0.05 -0.34 -0.31 0.00 0.00 0.00 0.00 60.65 59.95 2yr3 s ILE 24 Cb -0.01 -3.67 -0.08 0.00 0.01 0.00 0.00 42.46 38.71 2yr3 s ILE 24 CO -0.03 0.01 2.18 1.21 0.00 0.00 0.00 174.94 178.31 2yr3 n GLU 25 N -0.12 1.76 0.00 2.79 2.13 -1.26 -0.25 120.64 125.69 2yr3 n GLU 25 Ca -0.05 0.50 0.00 0.00 0.66 0.00 0.00 57.16 58.28 2yr3 n GLU 25 Cb 0.52 -2.96 0.00 0.00 0.27 0.00 0.00 31.44 29.27 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 5.85 0.44 3.09 8.31 0.00 -1.20 -4.98 105.19 116.71 2yr3 n GLY 26 Ca 0.32 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 46.12 2yr3 n GLY 26 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 2yr3 n GLN 27 N -1.45 -0.89 -4.34 1.61 6.02 0.66 -4.37 117.38 114.62 2yr3 n GLN 27 Ca 0.00 -1.72 -0.21 0.00 -0.01 0.00 0.00 57.00 55.06 2yr3 n GLN 27 Cb 0.00 -1.02 -0.11 0.00 1.02 0.00 0.00 30.24 30.14 2yr3 n GLN 27 CO 0.00 0.00 0.00 0.34 -1.01 0.00 0.00 177.06 176.39 2yr3 s ASP 28 N -4.81 2.69 -0.28 1.08 2.15 -1.26 -2.06 116.67 114.18 2yr3 s ASP 28 Ca 0.59 -0.91 -0.19 0.00 0.43 0.00 0.00 52.55 52.48 2yr3 s ASP 28 Cb -0.02 -0.16 0.11 0.00 -0.30 0.00 0.00 42.92 42.55 2yr3 s ASP 28 CO 0.41 -0.07 0.85 0.72 -0.17 0.00 0.00 175.17 176.92 2yr3 s PHE 29 N -2.30 -0.75 -0.34 -5.34 -0.12 -0.95 -4.98 117.98 103.19 2yr3 s PHE 29 Ca 0.18 1.59 0.03 0.00 -0.05 0.00 0.00 56.93 58.68 2yr3 s PHE 29 Cb -0.04 0.44 0.10 0.00 -0.63 0.00 0.00 43.02 42.88 2yr3 s PHE 29 CO 0.07 -0.37 0.06 0.54 -0.05 0.00 0.00 175.22 175.47 2yr3 s VAL 30 N 1.10 1.98 -0.21 -2.49 0.11 -1.26 -0.29 120.40 119.35 2yr3 s VAL 30 Ca -0.06 -2.15 -0.30 0.00 -2.93 0.00 0.00 61.98 56.53 2yr3 s VAL 30 Cb -0.05 -2.47 -0.08 0.00 -1.53 0.00 0.00 36.38 32.26 2yr3 s VAL 30 CO -0.13 -0.62 2.16 0.18 -3.33 0.00 0.00 175.10 173.36 2yr3 n LEU 31 N 4.37 3.14 -4.67 2.54 4.77 -1.01 -4.70 117.00 121.43 2yr3 n LEU 31 Ca 0.03 0.40 -0.35 0.00 -0.03 0.00 0.00 56.01 56.06 2yr3 n LEU 31 Cb 0.42 -1.47 -0.09 0.00 -2.33 0.00 0.00 43.42 39.94 2yr3 n LEU 31 CO 0.20 -0.54 -0.26 -1.58 -1.33 0.00 0.00 177.39 173.88 2yr3 s GLN 32 N 5.89 3.64 0.10 3.23 0.74 -1.26 -1.97 119.66 130.03 2yr3 s GLN 32 Ca 1.01 -0.34 -0.05 0.00 0.05 0.00 0.00 55.36 56.02 2yr3 s GLN 32 Cb -0.49 -3.08 -0.02 0.00 1.10 0.00 0.00 33.01 30.51 2yr3 s GLN 32 CO 0.41 0.45 0.12 0.00 -0.55 0.00 0.00 175.29 175.72 2yr3 s SER 34 N -2.93 4.30 -0.19 0.00 0.15 -1.06 -2.21 113.70 111.76 2yr3 s SER 34 Ca 0.11 -0.46 0.00 0.00 0.70 0.00 0.00 55.95 56.31 2yr3 s SER 34 Cb 0.06 -1.73 0.04 0.00 -1.71 0.00 0.00 66.02 62.68 2yr3 s SER 34 CO -0.06 -0.04 -0.08 -0.69 1.20 0.00 0.00 173.24 173.57 2yr3 s VAL 35 N 1.46 1.44 0.62 4.45 1.01 0.10 -0.57 120.40 128.91 2yr3 s VAL 35 Ca 0.05 -0.87 0.06 0.00 0.00 0.00 0.00 61.98 61.22 2yr3 s VAL 35 Cb -0.15 -1.55 0.11 0.00 0.00 0.00 0.00 36.38 34.79 2yr3 s VAL 35 CO -0.03 0.15 0.85 0.54 0.00 0.00 0.00 175.10 176.61 2yr3 n ARG 36 N 4.76 0.35 0.00 2.72 5.12 -0.01 -4.38 116.66 125.21 2yr3 n ARG 36 Ca -0.14 -2.87 0.00 0.00 -1.93 0.00 0.00 57.85 52.91 2yr3 n ARG 36 Cb 0.47 -0.39 0.00 0.00 -1.16 0.00 0.00 32.46 31.38 2yr3 n ARG 36 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 2yr3 n GLY 37 N -2.06 3.39 3.63 -0.13 0.00 -1.26 -2.90 105.19 105.86 2yr3 n GLY 37 Ca 0.16 -1.77 -0.03 0.00 0.00 0.00 0.00 46.02 44.38 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 -2.08 -0.62 1.12 2.61 2.01 -0.96 -4.21 115.64 113.51 2yr3 s THR 38 Ca 0.00 0.01 -0.16 0.00 0.31 0.00 0.00 61.69 61.84 2yr3 s THR 38 Cb 0.00 -0.98 0.25 0.00 0.01 0.00 0.00 72.50 71.77 2yr3 s THR 38 CO 0.00 0.00 1.10 -2.16 -0.69 0.00 0.00 174.62 172.88 2yr3 s PRO 39 N 2.43 -0.56 -0.09 4.92 0.04 -1.26 -1.58 135.00 138.89 2yr3 s PRO 39 Ca -0.07 0.17 -0.37 0.00 0.04 0.00 0.00 61.00 60.77 2yr3 s PRO 39 Cb -0.09 -1.65 -0.14 0.00 0.04 0.00 0.00 34.50 32.65 2yr3 s PRO 39 CO -0.19 -3.32 1.71 0.28 0.04 0.00 0.00 177.00 175.51 2yr3 n VAL 40 N -4.53 0.31 -1.13 -0.36 0.31 -1.26 -4.83 118.33 106.84 2yr3 n VAL 40 Ca 0.10 -0.06 -0.29 0.00 -0.01 0.00 0.00 64.34 64.08 2yr3 n VAL 40 Cb 0.59 -1.44 0.20 0.00 -0.91 0.00 0.00 33.84 32.27 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 2.86 -0.21 0.01 5.55 0.04 -1.26 -4.91 135.00 137.08 2yr3 s PRO 41 Ca 0.91 0.29 -0.19 0.00 0.04 0.00 0.00 61.00 62.05 2yr3 s PRO 41 Cb -0.86 -1.68 -0.06 0.00 0.04 0.00 0.00 34.50 31.94 2yr3 s PRO 41 CO 0.54 -3.11 0.55 1.03 0.04 0.00 0.00 177.00 176.05 2yr3 s ARG 42 N -5.11 4.24 -0.39 4.56 3.00 -0.43 -4.85 118.95 119.97 2yr3 s ARG 42 Ca 0.67 0.67 -0.14 0.00 0.00 0.00 0.00 55.73 56.94 2yr3 s ARG 42 Cb -0.16 -3.31 0.01 0.00 0.00 0.00 0.00 34.95 31.50 2yr3 s ARG 42 CO 0.57 0.47 0.27 0.42 0.00 0.00 0.00 175.30 177.03 2yr3 s ILE 43 N -0.49 5.12 -0.20 1.52 -1.09 -1.26 -3.72 121.20 121.09 2yr3 s ILE 43 Ca 0.29 -0.61 -0.00 0.00 -2.23 0.00 0.00 60.65 58.10 2yr3 s ILE 43 Cb -0.18 -3.81 0.05 0.00 -1.58 0.00 0.00 42.46 36.94 2yr3 s ILE 43 CO 0.17 -0.23 -0.05 -0.89 -1.23 0.00 0.00 174.94 172.71 2yr3 s THR 44 N 1.66 1.26 -0.13 2.92 2.01 -1.09 -5.00 115.64 117.28 2yr3 s THR 44 Ca 0.05 -0.89 -0.12 0.00 0.31 0.00 0.00 61.69 61.04 2yr3 s THR 44 Cb -0.19 -1.50 -0.05 0.00 0.01 0.00 0.00 72.50 70.78 2yr3 s THR 44 CO 0.09 0.01 0.26 0.26 -0.69 0.00 0.00 174.62 174.55 2yr3 s TRP 45 N 1.54 3.53 -0.01 4.92 0.52 -1.26 -2.10 118.94 126.09 2yr3 s TRP 45 Ca -0.02 0.62 0.03 0.00 0.02 0.00 0.00 56.10 56.75 2yr3 s TRP 45 Cb -0.17 -2.23 -0.01 0.00 -1.15 0.00 0.00 33.47 29.91 2yr3 s TRP 45 CO -0.07 0.42 -0.09 -0.51 0.02 0.00 0.00 176.95 176.71 2yr3 s LEU 46 N -0.12 2.02 -0.17 2.99 1.02 -0.95 -1.66 118.68 121.82 2yr3 s LEU 46 Ca 0.16 -0.17 0.01 0.00 0.02 0.00 0.00 54.13 54.16 2yr3 s LEU 46 Cb -0.13 -0.48 0.02 0.00 0.02 0.00 0.00 46.19 45.62 2yr3 s LEU 46 CO 0.05 0.11 -0.18 -0.22 0.02 0.00 0.00 176.35 176.13 2yr3 s LEU 47 N -0.22 1.98 -0.57 1.79 2.96 0.38 -1.51 118.68 123.48 2yr3 s LEU 47 Ca 0.04 -0.59 -0.01 0.00 -0.22 0.00 0.00 54.13 53.34 2yr3 s LEU 47 Cb -0.04 -1.37 0.00 0.00 0.50 0.00 0.00 46.19 45.28 2yr3 s LEU 47 CO -0.00 -0.01 0.18 0.59 -1.32 0.00 0.00 176.35 175.78 2yr3 n ASN 48 N 4.62 -3.10 0.00 3.68 5.03 -1.10 -3.00 115.26 121.38 2yr3 n ASN 48 Ca -0.20 -0.09 0.00 0.00 0.87 0.00 0.00 54.58 55.17 2yr3 n ASN 48 Cb 0.50 -2.10 0.00 0.00 -1.02 0.00 0.00 39.78 37.16 2yr3 n ASN 48 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 2yr3 n GLY 49 N -1.02 2.80 3.91 7.41 0.00 -1.26 -4.99 105.19 112.04 2yr3 n GLY 49 Ca -0.05 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.66 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 -0.09 3.50 0.55 1.61 -2.07 -1.16 -5.02 119.66 116.98 2yr3 s GLN 50 Ca 0.00 -0.32 -0.19 0.00 -1.82 0.00 0.00 55.36 53.02 2yr3 s GLN 50 Cb 0.00 -2.96 -0.06 0.00 -1.09 0.00 0.00 33.01 28.91 2yr3 s GLN 50 CO 0.00 0.54 1.13 -1.25 -1.32 0.00 0.00 175.29 174.39 2yr3 s PRO 51 N -2.65 3.34 -0.42 9.60 0.04 -1.26 0.14 135.00 143.79 2yr3 s PRO 51 Ca 0.37 1.60 -0.22 0.00 0.04 0.00 0.00 61.00 62.80 2yr3 s PRO 51 Cb -0.12 -2.00 0.02 0.00 0.04 0.00 0.00 34.50 32.43 2yr3 s PRO 51 CO 0.27 -0.86 0.72 0.42 0.04 0.00 0.00 177.00 177.59 2yr3 s ILE 52 N -1.79 4.75 0.23 0.56 1.01 -0.66 -4.67 121.20 120.62 2yr3 s ILE 52 Ca 0.73 0.44 -0.00 0.00 0.00 0.00 0.00 60.65 61.81 2yr3 s ILE 52 Cb -0.24 -4.23 -0.01 0.00 0.01 0.00 0.00 42.46 38.00 2yr3 s ILE 52 CO 0.27 -0.57 1.59 -0.61 0.00 0.00 0.00 174.94 175.63 2yr3 h GLN 53 N 8.78 0.50 -1.43 2.79 5.75 -1.94 -3.14 115.11 126.42 2yr3 h GLN 53 Ca -0.25 -0.26 -0.70 0.00 -0.15 0.00 0.00 58.65 57.29 2yr3 h GLN 53 Cb 1.09 0.01 -0.31 0.00 1.07 0.00 0.00 27.48 29.35 2yr3 h GLN 53 CO 0.91 0.84 0.66 2.48 -2.65 0.00 0.00 178.83 181.07 2yr3 n TYR 54 N -4.01 3.11 -3.36 3.99 4.11 -1.26 -4.91 117.16 114.82 2yr3 n TYR 54 Ca -0.02 -2.68 -0.45 0.00 -0.00 0.00 0.00 57.90 54.75 2yr3 n TYR 54 Cb 0.53 -1.13 -0.05 0.00 -0.00 0.00 0.00 39.34 38.69 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 -3.89 3.66 -0.13 -3.48 0.00 -1.19 -4.95 121.76 111.78 2yr3 s ALA 55 Ca 0.57 -2.64 -0.05 0.00 0.00 0.00 0.00 51.96 49.84 2yr3 s ALA 55 Cb 0.46 -3.21 -0.16 0.00 0.00 0.00 0.00 23.12 20.21 2yr3 s ALA 55 CO -0.19 -2.03 3.28 0.54 0.00 0.00 0.00 175.76 177.36 2yr3 n ARG 56 N 5.01 2.06 -2.02 0.00 1.74 -1.26 -4.95 116.66 117.24 2yr3 n ARG 56 Ca -0.09 -1.34 -0.40 0.00 -0.77 0.00 0.00 57.85 55.25 2yr3 n ARG 56 Cb 0.41 -1.99 -0.00 0.00 -1.02 0.00 0.00 32.46 29.86 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 1.50 6.32 -0.06 0.55 1.04 -1.26 -4.45 113.70 117.33 2yr3 s SER 57 Ca 0.61 2.70 -0.01 0.00 0.48 0.00 0.00 55.95 59.73 2yr3 s SER 57 Cb 0.32 -2.64 0.03 0.00 0.10 0.00 0.00 66.02 63.83 2yr3 s SER 57 CO -0.06 -0.85 0.01 0.42 0.98 0.00 0.00 173.24 173.73 2yr3 s THR 58 N -1.24 0.29 -0.09 2.02 -4.23 0.84 -4.95 115.64 108.29 2yr3 s THR 58 Ca 0.56 0.15 -0.08 0.00 -1.18 0.00 0.00 61.69 61.15 2yr3 s THR 58 Cb -0.39 -0.46 -0.04 0.00 1.34 0.00 0.00 72.50 72.95 2yr3 s THR 58 CO 0.51 0.24 0.18 0.00 -0.54 0.00 0.00 174.62 175.01 2yr3 s GLU 60 N -1.09 0.90 -1.56 0.00 2.02 0.04 -4.80 118.70 114.21 2yr3 s GLU 60 Ca 0.17 -0.96 -0.04 0.00 0.02 0.00 0.00 54.97 54.16 2yr3 s GLU 60 Cb -0.13 -2.20 0.01 0.00 0.10 0.00 0.00 34.13 31.92 2yr3 s GLU 60 CO 0.06 -0.84 0.52 0.00 0.02 0.00 0.00 175.26 175.03 2yr3 n ALA 61 N 4.83 -0.94 -0.01 5.21 0.00 -1.26 -1.20 120.51 127.13 2yr3 n ALA 61 Ca -0.05 0.26 0.00 0.00 0.00 0.00 0.00 53.44 53.65 2yr3 n ALA 61 Cb 0.44 -3.60 0.00 0.00 0.00 0.00 0.00 19.45 16.29 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 -1.43 0.29 3.43 0.00 0.00 -1.26 -4.96 105.19 101.26 2yr3 n GLY 62 Ca -0.12 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.46 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 -2.09 4.75 0.25 1.61 1.01 -0.34 0.03 120.40 125.62 2yr3 s VAL 63 Ca 0.00 -1.40 -0.30 0.00 0.00 0.00 0.00 61.98 60.29 2yr3 s VAL 63 Cb 0.00 -4.70 -0.09 0.00 0.00 0.00 0.00 36.38 31.58 2yr3 s VAL 63 CO 0.00 -1.41 1.11 0.00 0.00 0.00 0.00 175.10 174.80 2yr3 s ALA 64 N 2.68 3.41 0.01 5.51 0.00 -0.94 -0.78 121.76 131.65 2yr3 s ALA 64 Ca 0.27 0.90 -0.02 0.00 0.00 0.00 0.00 51.96 53.11 2yr3 s ALA 64 Cb -0.09 -3.34 -0.01 0.00 0.00 0.00 0.00 23.12 19.67 2yr3 s ALA 64 CO -0.05 -0.20 0.03 -1.21 0.00 0.00 0.00 175.76 174.34 2yr3 s GLU 65 N -1.16 0.33 -0.33 0.00 2.02 -0.64 -1.46 118.70 117.47 2yr3 s GLU 65 Ca 0.46 -0.47 -0.01 0.00 0.02 0.00 0.00 54.97 54.97 2yr3 s GLU 65 Cb -0.32 0.13 0.11 0.00 0.10 0.00 0.00 34.13 34.15 2yr3 s GLU 65 CO 0.40 -0.06 0.14 -1.17 0.02 0.00 0.00 175.26 174.58 2yr3 s LEU 66 N -1.27 1.80 -0.07 1.80 2.96 -0.83 -0.11 118.68 122.95 2yr3 s LEU 66 Ca -0.14 -1.79 -0.30 0.00 -0.22 0.00 0.00 54.13 51.68 2yr3 s LEU 66 Cb -0.08 -0.72 -0.04 0.00 0.50 0.00 0.00 46.19 45.85 2yr3 s LEU 66 CO -0.00 -0.38 1.31 -1.00 -1.32 0.00 0.00 176.35 174.95 2yr3 s HIS 67 N 1.45 2.91 -0.34 5.38 3.76 -1.26 -2.41 115.29 124.78 2yr3 s HIS 67 Ca 0.12 0.97 0.02 0.00 -0.15 0.00 0.00 55.06 56.02 2yr3 s HIS 67 Cb -0.19 -3.55 0.10 0.00 1.11 0.00 0.00 32.58 30.05 2yr3 s HIS 67 CO -0.20 -1.94 0.09 0.42 -0.85 0.00 0.00 174.74 172.26 2yr3 s ILE 68 N 2.72 1.63 0.48 0.60 -1.09 0.61 -4.71 121.20 121.43 2yr3 s ILE 68 Ca 0.59 -1.98 -0.04 0.00 -2.23 0.00 0.00 60.65 56.99 2yr3 s ILE 68 Cb -0.27 -2.21 -0.02 0.00 -1.58 0.00 0.00 42.46 38.38 2yr3 s ILE 68 CO 0.22 -0.66 0.76 0.00 -1.23 0.00 0.00 174.94 174.03 2yr3 s GLN 69 N 1.14 3.35 -1.27 2.79 -2.07 -1.26 -2.25 119.66 120.08 2yr3 s GLN 69 Ca 0.11 -0.01 -0.06 0.00 -1.82 0.00 0.00 55.36 53.58 2yr3 s GLN 69 Cb -0.19 -2.42 -0.01 0.00 -1.09 0.00 0.00 33.01 29.30 2yr3 s GLN 69 CO -0.15 -0.26 0.67 -0.25 -1.32 0.00 0.00 175.29 173.98 2yr3 n ASP 70 N -2.23 -2.38 -4.53 12.60 8.00 -0.99 -4.72 116.55 122.29 2yr3 n ASP 70 Ca 0.01 -0.91 -0.33 0.00 0.71 0.00 0.00 54.79 54.27 2yr3 n ASP 70 Cb 0.56 -3.69 -0.09 0.00 -0.02 0.00 0.00 41.12 37.88 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 -4.22 0.60 -2.11 2.24 0.00 -0.87 -4.70 120.51 111.46 2yr3 n ALA 71 Ca -0.23 -0.80 -0.31 0.00 0.00 0.00 0.00 53.44 52.09 2yr3 n ALA 71 Cb 0.65 -2.86 -0.04 0.00 0.00 0.00 0.00 19.45 17.20 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 10.45 3.86 0.00 0.00 1.43 -1.26 -3.26 118.68 129.90 2yr3 s LEU 72 Ca 1.12 1.26 0.13 0.00 -1.03 0.00 0.00 54.13 55.61 2yr3 s LEU 72 Cb -0.56 -4.13 0.79 0.00 0.03 0.00 0.00 46.19 42.32 2yr3 s LEU 72 CO 0.33 -0.38 1.21 -0.81 0.23 0.00 0.00 176.35 176.93 2yr3 n PRO 73 N -1.09 0.49 -0.07 1.29 -0.04 -1.26 -1.97 135.00 132.34 2yr3 n PRO 73 Ca 0.03 0.00 0.09 0.00 -0.04 0.00 0.00 63.50 63.58 2yr3 n PRO 73 Cb 0.54 -1.42 0.12 0.00 -0.04 0.00 0.00 33.50 32.70 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 -0.92 1.55 -0.01 0.54 0.28 -1.26 -4.61 120.64 116.21 2yr3 n GLU 74 Ca 0.10 -2.44 -0.00 0.00 -0.16 0.00 0.00 57.16 54.66 2yr3 n GLU 74 Cb 0.05 -1.44 -0.01 0.00 1.43 0.00 0.00 31.44 31.46 2yr3 n GLU 74 CO 0.00 0.00 0.00 -3.47 -0.16 0.00 0.00 177.13 173.50 2yr3 n ASP 75 N -1.29 4.55 -4.73 -1.84 2.03 -0.83 -5.05 116.55 109.39 2yr3 n ASP 75 Ca 0.14 0.00 -0.35 0.00 0.52 0.00 0.00 54.79 55.10 2yr3 n ASP 75 Cb 0.59 0.67 0.07 0.00 -0.72 0.00 0.00 41.12 41.73 2yr3 n ASP 75 CO 0.00 0.00 0.00 -1.38 -1.92 0.00 0.00 177.20 173.90 2yr3 s HIS 76 N -2.07 2.16 0.00 -0.67 -3.43 -1.24 -4.89 115.29 105.16 2yr3 s HIS 76 Ca -0.01 1.55 0.00 0.00 -0.80 0.00 0.00 55.06 55.80 2yr3 s HIS 76 Cb 0.01 -3.51 0.00 0.00 -1.43 0.00 0.00 32.58 27.65 2yr3 s HIS 76 CO 0.08 -2.55 0.00 0.41 -2.00 0.00 0.00 174.74 170.68 2yr3 n GLY 77 N 0.50 -0.34 2.82 -1.38 0.00 -1.21 -5.04 105.19 100.54 2yr3 n GLY 77 Ca 0.14 0.34 -0.29 0.00 0.00 0.00 0.00 46.02 46.21 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 0.00 1.06 0.43 2.61 2.01 -1.26 -3.20 115.64 117.29 2yr3 s THR 78 Ca 0.00 -1.11 -0.16 0.00 0.31 0.00 0.00 61.69 60.73 2yr3 s THR 78 Cb 0.00 -1.55 -0.09 0.00 0.01 0.00 0.00 72.50 70.87 2yr3 s THR 78 CO 0.00 -0.31 0.88 -0.31 -0.69 0.00 0.00 174.62 174.19 2yr3 s TYR 79 N 1.58 3.40 -0.15 4.92 2.02 -0.82 -2.72 117.35 125.58 2yr3 s TYR 79 Ca 0.01 1.37 -0.04 0.00 -0.37 0.00 0.00 57.07 58.04 2yr3 s TYR 79 Cb -0.18 -2.69 0.07 0.00 -0.40 0.00 0.00 41.96 38.76 2yr3 s TYR 79 CO -0.12 -0.16 0.16 0.99 -1.57 0.00 0.00 175.55 174.85 2yr3 s THR 80 N -2.33 -0.23 -0.52 -0.71 2.01 -0.57 -1.27 115.64 112.03 2yr3 s THR 80 Ca 0.57 0.04 -0.16 0.00 0.31 0.00 0.00 61.69 62.45 2yr3 s THR 80 Cb -0.10 -0.51 0.11 0.00 0.01 0.00 0.00 72.50 72.02 2yr3 s THR 80 CO 0.24 -0.10 0.47 0.00 -0.69 0.00 0.00 174.62 174.53 2yr3 s LEU 82 N 1.63 4.15 -0.29 0.00 2.96 -0.89 -2.75 118.68 123.49 2yr3 s LEU 82 Ca 0.03 0.71 0.00 0.00 -0.22 0.00 0.00 54.13 54.66 2yr3 s LEU 82 Cb -0.28 -2.74 0.09 0.00 0.50 0.00 0.00 46.19 43.76 2yr3 s LEU 82 CO 0.04 -0.18 0.05 0.00 -1.32 0.00 0.00 176.35 174.94 2yr3 s ALA 83 N 1.61 1.86 0.07 5.97 0.00 0.01 -2.66 121.76 128.61 2yr3 s ALA 83 Ca 0.25 -1.68 0.05 0.00 0.00 0.00 0.00 51.96 50.58 2yr3 s ALA 83 Cb -0.15 -1.61 -0.03 0.00 0.00 0.00 0.00 23.12 21.33 2yr3 s ALA 83 CO 0.10 -1.51 -0.14 -1.83 0.00 0.00 0.00 175.76 172.37 2yr3 s GLU 84 N 1.44 0.84 0.19 0.00 -1.05 -1.24 -1.69 118.70 117.19 2yr3 s GLU 84 Ca 0.05 -0.92 0.03 0.00 -0.15 0.00 0.00 54.97 53.99 2yr3 s GLU 84 Cb -0.18 -0.84 -0.01 0.00 -0.44 0.00 0.00 34.13 32.66 2yr3 s GLU 84 CO -0.16 0.19 0.11 0.27 0.95 0.00 0.00 175.26 176.63 2yr3 n ASN 85 N 1.40 0.35 0.00 0.83 0.23 -0.14 -1.31 115.26 116.61 2yr3 n ASN 85 Ca -0.21 -2.14 0.02 0.00 -0.53 0.00 0.00 54.58 51.73 2yr3 n ASN 85 Cb 0.54 0.71 0.11 0.00 -2.08 0.00 0.00 39.78 39.06 2yr3 n ASN 85 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 2yr3 n ALA 86 N -1.90 1.29 -0.48 -2.53 0.00 -1.26 -3.60 120.51 112.03 2yr3 n ALA 86 Ca -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 53.44 53.35 2yr3 n ALA 86 Cb 0.32 -1.08 0.00 0.00 0.00 0.00 0.00 19.45 18.69 2yr3 n ALA 86 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 2yr3 n LEU 87 N -1.43 0.20 0.00 0.00 7.99 -1.26 -5.10 117.00 117.40 2yr3 n LEU 87 Ca 0.02 0.04 0.00 0.00 -0.01 0.00 0.00 56.01 56.05 2yr3 n LEU 87 Cb 0.05 -0.26 0.00 0.00 -0.11 0.00 0.00 43.42 43.10 2yr3 n LEU 87 CO 0.04 -0.26 0.00 0.61 -1.51 0.00 0.00 177.39 176.27 2yr3 n GLY 88 N 2.01 6.49 3.59 -0.72 0.00 -1.24 -4.99 105.19 110.33 2yr3 n GLY 88 Ca 0.00 -1.92 -0.07 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 0.30 0.67 0.04 1.61 -2.07 -1.26 -0.97 119.66 117.98 2yr3 s GLN 89 Ca 0.00 1.18 0.00 0.00 -1.82 0.00 0.00 55.36 54.72 2yr3 s GLN 89 Cb 0.00 0.13 -0.03 0.00 -1.09 0.00 0.00 33.01 32.02 2yr3 s GLN 89 CO 0.00 -0.15 -0.04 0.14 -1.32 0.00 0.00 175.29 173.91 2yr3 s VAL 90 N 1.63 0.29 0.01 3.63 -7.23 -0.68 -4.97 120.40 113.08 2yr3 s VAL 90 Ca -0.10 -1.26 -0.01 0.00 -1.81 0.00 0.00 61.98 58.81 2yr3 s VAL 90 Cb -0.06 -0.77 -0.01 0.00 0.56 0.00 0.00 36.38 36.10 2yr3 s VAL 90 CO -0.19 -0.63 -0.01 -0.94 -0.31 0.00 0.00 175.10 173.02 2yr3 s SER 91 N -1.98 0.18 0.02 4.85 1.04 -1.26 -0.81 113.70 115.73 2yr3 s SER 91 Ca -0.07 -0.38 -0.01 0.00 0.48 0.00 0.00 55.95 55.98 2yr3 s SER 91 Cb -0.04 0.10 -0.02 0.00 0.10 0.00 0.00 66.02 66.15 2yr3 s SER 91 CO -0.03 -0.25 -0.02 0.00 0.98 0.00 0.00 173.24 173.92 2yr3 s SER 93 N -1.61 3.91 0.01 0.00 1.04 -1.26 -1.16 113.70 114.62 2yr3 s SER 93 Ca -0.14 -1.16 -0.20 0.00 0.48 0.00 0.00 55.95 54.93 2yr3 s SER 93 Cb -0.08 -0.41 0.04 0.00 0.10 0.00 0.00 66.02 65.67 2yr3 s SER 93 CO -0.02 -0.27 0.45 0.00 0.98 0.00 0.00 173.24 174.39 2yr3 s ALA 94 N -2.60 -1.15 -0.16 5.32 0.00 -0.39 -4.65 121.76 118.13 2yr3 s ALA 94 Ca 0.34 0.57 -0.03 0.00 0.00 0.00 0.00 51.96 52.84 2yr3 s ALA 94 Cb 0.03 0.19 -0.02 0.00 0.00 0.00 0.00 23.12 23.32 2yr3 s ALA 94 CO 0.18 -0.38 -0.06 -0.46 0.00 0.00 0.00 175.76 175.03 2yr3 s TRP 95 N -1.84 2.95 -0.07 0.00 -0.11 -1.26 -1.95 118.94 116.66 2yr3 s TRP 95 Ca -0.09 -0.54 0.02 0.00 1.22 0.00 0.00 56.10 56.70 2yr3 s TRP 95 Cb -0.02 -1.96 0.02 0.00 -1.50 0.00 0.00 33.47 30.00 2yr3 s TRP 95 CO 0.02 -0.21 -0.11 0.08 -4.62 0.00 0.00 176.95 172.11 2yr3 s VAL 96 N 0.64 1.09 0.01 5.86 1.01 -1.19 -2.99 120.40 124.82 2yr3 s VAL 96 Ca -0.04 -0.44 0.06 0.00 0.00 0.00 0.00 61.98 61.56 2yr3 s VAL 96 Cb -0.15 -1.02 -0.03 0.00 0.00 0.00 0.00 36.38 35.19 2yr3 s VAL 96 CO 0.02 0.35 -0.17 -0.89 0.00 0.00 0.00 175.10 174.42 2yr3 s THR 97 N 0.81 2.89 -0.25 3.92 2.01 -1.08 -3.30 115.64 120.64 2yr3 s THR 97 Ca -0.12 -1.01 0.01 0.00 0.31 0.00 0.00 61.69 60.88 2yr3 s THR 97 Cb -0.15 -2.18 0.05 0.00 0.01 0.00 0.00 72.50 70.22 2yr3 s THR 97 CO 0.02 0.43 -0.10 -0.69 -0.69 0.00 0.00 174.62 173.59 2yr3 s VAL 98 N -0.85 2.38 -1.48 3.82 1.01 -1.26 -2.37 120.40 121.65 2yr3 s VAL 98 Ca 0.14 -1.41 0.00 0.00 0.00 0.00 0.00 61.98 60.71 2yr3 s VAL 98 Cb -0.11 -2.31 0.00 0.00 0.00 0.00 0.00 36.38 33.97 2yr3 s VAL 98 CO 0.04 0.08 0.37 1.41 0.00 0.00 0.00 175.10 176.99