#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2yr3 n SER 2 N 0.00 -2.99 -1.81 1.61 2.88 -1.26 -4.82 113.62 107.22 2yr3 n SER 2 Ca 0.00 -0.85 -0.09 0.00 -1.33 0.00 0.00 58.87 56.60 2yr3 n SER 2 Cb 0.00 -3.67 -0.05 0.00 -0.75 0.00 0.00 64.21 59.74 2yr3 n SER 2 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 2yr3 n SER 3 N -2.89 5.65 0.00 -3.46 7.64 -1.26 -4.69 113.62 114.61 2yr3 n SER 3 Ca -0.10 -2.64 0.00 0.00 1.01 0.00 0.00 58.87 57.15 2yr3 n SER 3 Cb 0.59 -1.21 0.00 0.00 -1.01 0.00 0.00 64.21 62.58 2yr3 n SER 3 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2yr3 n GLY 4 N 1.49 3.05 3.69 0.23 0.00 -1.26 -5.11 105.19 107.28 2yr3 n GLY 4 Ca 0.23 -0.04 -0.42 0.00 0.00 0.00 0.00 46.02 45.78 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 0.00 6.71 -0.13 1.61 0.01 -1.26 -4.98 113.70 115.66 2yr3 s SER 5 Ca 0.00 2.35 -0.22 0.00 1.31 0.00 0.00 55.95 59.39 2yr3 s SER 5 Cb 0.00 -2.57 -0.03 0.00 0.21 0.00 0.00 66.02 63.63 2yr3 s SER 5 CO 0.00 -0.79 0.67 -0.44 0.41 0.00 0.00 173.24 173.09 2yr3 s SER 6 N 1.94 6.84 0.00 2.44 0.01 -1.26 -4.84 113.70 118.83 2yr3 s SER 6 Ca 0.69 1.02 0.00 0.00 1.31 0.00 0.00 55.95 58.97 2yr3 s SER 6 Cb -0.37 -2.38 0.00 0.00 0.21 0.00 0.00 66.02 63.48 2yr3 s SER 6 CO 0.30 -0.20 0.00 0.61 0.41 0.00 0.00 173.24 174.36 2yr3 n GLY 7 N 3.42 1.87 3.80 3.44 0.00 -1.26 -5.09 105.19 111.38 2yr3 n GLY 7 Ca -0.01 -0.96 -0.34 0.00 0.00 0.00 0.00 46.02 44.71 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 -2.38 4.03 0.54 1.61 0.00 -1.26 -5.07 119.30 116.77 2yr3 s MET 8 Ca 0.00 1.29 0.05 0.00 0.00 0.00 0.00 55.69 57.02 2yr3 s MET 8 Cb 0.00 -2.20 0.05 0.00 0.00 0.00 0.00 34.83 32.68 2yr3 s MET 8 CO 0.00 -0.23 0.75 -1.21 0.00 0.00 0.00 175.02 174.34 2yr3 s GLU 9 N -3.09 2.44 0.16 3.16 2.02 -1.26 -5.01 118.70 117.12 2yr3 s GLU 9 Ca 0.64 -1.15 -0.12 0.00 0.02 0.00 0.00 54.97 54.35 2yr3 s GLU 9 Cb -0.14 -2.58 0.01 0.00 0.10 0.00 0.00 34.13 31.52 2yr3 s GLU 9 CO 0.18 -0.73 0.36 0.14 0.02 0.00 0.00 175.26 175.23 2yr3 s VAL 10 N -2.68 0.06 0.41 2.63 -7.23 -0.50 -4.94 120.40 108.15 2yr3 s VAL 10 Ca 0.59 -1.11 -0.19 0.00 -1.81 0.00 0.00 61.98 59.46 2yr3 s VAL 10 Cb -0.08 -1.66 -0.10 0.00 0.56 0.00 0.00 36.38 35.09 2yr3 s VAL 10 CO 0.38 -0.27 0.90 0.00 -0.31 0.00 0.00 175.10 175.80 2yr3 s ALA 11 N -3.91 3.11 0.65 1.32 0.00 -1.26 -1.78 121.76 119.89 2yr3 s ALA 11 Ca 0.12 0.30 -0.15 0.00 0.00 0.00 0.00 51.96 52.23 2yr3 s ALA 11 Cb 0.02 -3.06 -0.01 0.00 0.00 0.00 0.00 23.12 20.08 2yr3 s ALA 11 CO -0.03 0.16 1.11 -1.25 0.00 0.00 0.00 175.76 175.75 2yr3 s PRO 12 N -3.18 2.85 0.08 0.00 0.04 -1.26 -3.97 135.00 129.56 2yr3 s PRO 12 Ca 0.60 1.41 -0.27 0.00 0.04 0.00 0.00 61.00 62.77 2yr3 s PRO 12 Cb -0.09 -1.96 0.09 0.00 0.04 0.00 0.00 34.50 32.58 2yr3 s PRO 12 CO 0.15 -1.21 1.11 -1.12 0.04 0.00 0.00 177.00 175.97 2yr3 s SER 13 N -2.52 -0.12 -0.22 6.66 0.01 -1.03 -4.70 113.70 111.78 2yr3 s SER 13 Ca 0.67 -0.28 0.01 0.00 1.31 0.00 0.00 55.95 57.67 2yr3 s SER 13 Cb -0.21 0.34 0.05 0.00 0.21 0.00 0.00 66.02 66.41 2yr3 s SER 13 CO 0.40 -0.63 -0.10 -0.36 0.41 0.00 0.00 173.24 172.97 2yr3 s PHE 14 N -2.89 2.65 0.04 2.43 0.08 -1.26 -0.62 117.98 118.40 2yr3 s PHE 14 Ca 0.13 -1.82 -0.18 0.00 0.12 0.00 0.00 56.93 55.18 2yr3 s PHE 14 Cb 0.02 -1.72 -0.20 0.00 -0.57 0.00 0.00 43.02 40.55 2yr3 s PHE 14 CO -0.01 -0.79 1.19 1.03 -0.10 0.00 0.00 175.22 176.54 2yr3 h SER 15 N 7.91 0.64 -2.56 1.36 0.87 -1.73 -3.40 113.55 116.65 2yr3 h SER 15 Ca -0.24 -0.69 -0.60 0.00 -1.23 0.00 0.00 61.79 59.03 2yr3 h SER 15 Cb 1.08 -0.19 -0.40 0.00 -0.44 0.00 0.00 62.40 62.45 2yr3 h SER 15 CO 0.47 1.23 -0.84 -1.20 -0.53 0.00 0.00 176.83 175.96 2yr3 n SER 16 N -4.18 0.86 -4.13 6.23 7.64 -1.17 -5.01 113.62 113.86 2yr3 n SER 16 Ca -0.09 -2.71 -0.36 0.00 1.01 0.00 0.00 58.87 56.72 2yr3 n SER 16 Cb 0.66 -0.63 0.09 0.00 -1.01 0.00 0.00 64.21 63.32 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 2.37 0.00 -2.24 0.44 0.24 -1.26 -3.31 118.33 114.57 2yr3 n VAL 17 Ca 0.26 -0.17 -0.37 0.00 -2.04 0.00 0.00 64.34 62.02 2yr3 n VAL 17 Cb 0.44 -0.28 -0.01 0.00 -1.47 0.00 0.00 33.84 32.52 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 3.76 4.04 0.09 1.34 1.43 -1.26 -4.86 118.68 123.21 2yr3 s LEU 18 Ca 0.46 2.33 0.09 0.00 -1.03 0.00 0.00 54.13 55.97 2yr3 s LEU 18 Cb -0.02 -4.21 -0.03 0.00 0.03 0.00 0.00 46.19 41.96 2yr3 s LEU 18 CO 0.67 -0.90 -0.23 -0.54 0.23 0.00 0.00 176.35 175.59 2yr3 s LYS 19 N -2.64 1.29 0.46 1.70 -0.14 -1.26 -4.73 119.74 114.43 2yr3 s LYS 19 Ca 0.63 -1.16 -0.22 0.00 -1.36 0.00 0.00 55.97 53.86 2yr3 s LYS 19 Cb -0.29 -1.58 -0.10 0.00 -1.68 0.00 0.00 37.83 34.17 2yr3 s LYS 19 CO 0.36 0.38 0.80 -3.47 -0.76 0.00 0.00 175.35 172.66 2yr3 n ASP 20 N 1.24 0.23 -3.77 2.83 -0.08 -1.26 -4.79 116.55 110.95 2yr3 n ASP 20 Ca -0.18 0.92 -0.13 0.00 -1.51 0.00 0.00 54.79 53.89 2yr3 n ASP 20 Cb 0.53 -1.26 -0.10 0.00 2.34 0.00 0.00 41.12 42.63 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 -0.28 3.22 -0.00 0.00 0.00 -1.26 -2.44 121.76 121.00 2yr3 s ALA 22 Ca -0.04 -0.81 -0.13 0.00 0.00 0.00 0.00 51.96 50.97 2yr3 s ALA 22 Cb -0.03 -1.48 0.02 0.00 0.00 0.00 0.00 23.12 21.63 2yr3 s ALA 22 CO 0.01 0.53 0.27 0.54 0.00 0.00 0.00 175.76 177.11 2yr3 s VAL 23 N -0.68 0.07 0.29 0.00 0.11 -1.04 -5.00 120.40 114.14 2yr3 s VAL 23 Ca 0.11 -0.55 -0.11 0.00 -2.93 0.00 0.00 61.98 58.49 2yr3 s VAL 23 Cb -0.12 -0.62 -0.08 0.00 -1.53 0.00 0.00 36.38 34.03 2yr3 s VAL 23 CO 0.02 -0.30 0.64 -0.63 -3.33 0.00 0.00 175.10 171.49 2yr3 s ILE 24 N -1.51 4.84 0.29 7.04 1.09 -1.26 0.71 121.20 132.40 2yr3 s ILE 24 Ca -0.13 0.62 -0.30 0.00 -1.10 0.00 0.00 60.65 59.74 2yr3 s ILE 24 Cb -0.05 -3.64 -0.12 0.00 -1.06 0.00 0.00 42.46 37.59 2yr3 s ILE 24 CO 0.03 -0.18 1.46 1.21 -0.10 0.00 0.00 174.94 177.35 2yr3 n GLU 25 N -0.41 2.34 0.00 2.79 0.00 -1.26 -1.52 120.64 122.58 2yr3 n GLU 25 Ca 0.02 0.83 0.00 0.00 0.00 0.00 0.00 57.16 58.00 2yr3 n GLU 25 Cb 0.53 -2.52 0.00 0.00 0.00 0.00 0.00 31.44 29.45 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 1.78 3.08 3.69 8.31 0.00 -0.98 -4.94 105.19 116.11 2yr3 n GLY 26 Ca 0.08 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.82 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 -0.33 0.42 -0.14 1.61 -1.52 -0.57 -3.88 119.66 115.25 2yr3 s GLN 27 Ca 0.00 0.44 0.02 0.00 -1.95 0.00 0.00 55.36 53.87 2yr3 s GLN 27 Cb 0.00 -1.74 0.00 0.00 -0.22 0.00 0.00 33.01 31.05 2yr3 s GLN 27 CO 0.00 -2.72 -0.21 0.16 -0.25 0.00 0.00 175.29 172.27 2yr3 s ASP 28 N -3.56 3.27 0.02 5.90 -4.77 -1.26 -0.80 116.67 115.46 2yr3 s ASP 28 Ca 0.65 -0.55 0.08 0.00 -3.30 0.00 0.00 52.55 49.43 2yr3 s ASP 28 Cb -0.18 -1.47 -0.02 0.00 -1.09 0.00 0.00 42.92 40.16 2yr3 s ASP 28 CO 0.57 0.10 -0.23 0.72 0.70 0.00 0.00 175.17 177.03 2yr3 s PHE 29 N 0.71 2.04 -0.33 2.11 -0.12 -1.02 -5.01 117.98 116.36 2yr3 s PHE 29 Ca -0.09 -0.39 0.03 0.00 -0.05 0.00 0.00 56.93 56.43 2yr3 s PHE 29 Cb -0.16 -1.25 0.10 0.00 -0.63 0.00 0.00 43.02 41.07 2yr3 s PHE 29 CO 0.01 0.06 0.05 0.08 -0.05 0.00 0.00 175.22 175.36 2yr3 s VAL 30 N -0.70 2.01 -0.17 -2.49 1.01 -1.26 -1.83 120.40 116.97 2yr3 s VAL 30 Ca 0.09 -2.13 -0.29 0.00 0.00 0.00 0.00 61.98 59.65 2yr3 s VAL 30 Cb -0.09 -2.48 -0.05 0.00 0.00 0.00 0.00 36.38 33.76 2yr3 s VAL 30 CO 0.01 -0.58 1.94 -0.76 0.00 0.00 0.00 175.10 175.71 2yr3 s LEU 31 N 1.04 3.81 -0.15 3.92 1.43 -1.03 -4.77 118.68 122.94 2yr3 s LEU 31 Ca 0.10 1.93 -0.03 0.00 -1.03 0.00 0.00 54.13 55.10 2yr3 s LEU 31 Cb -0.19 -3.52 -0.02 0.00 0.03 0.00 0.00 46.19 42.49 2yr3 s LEU 31 CO -0.11 -1.52 -0.06 -1.58 0.23 0.00 0.00 176.35 173.30 2yr3 s GLN 32 N 5.36 3.58 0.03 1.70 0.74 -1.26 -1.84 119.66 127.97 2yr3 s GLN 32 Ca 0.87 -0.57 -0.05 0.00 0.05 0.00 0.00 55.36 55.67 2yr3 s GLN 32 Cb -0.32 -2.83 -0.01 0.00 1.10 0.00 0.00 33.01 30.95 2yr3 s GLN 32 CO 0.35 0.22 0.08 0.00 -0.55 0.00 0.00 175.29 175.39 2yr3 s SER 34 N -1.88 5.60 -0.05 0.00 0.01 -1.21 -1.56 113.70 114.61 2yr3 s SER 34 Ca -0.09 -0.06 0.03 0.00 1.31 0.00 0.00 55.95 57.14 2yr3 s SER 34 Cb -0.04 -2.01 0.01 0.00 0.21 0.00 0.00 66.02 64.19 2yr3 s SER 34 CO -0.03 0.01 -0.11 0.54 0.41 0.00 0.00 173.24 174.06 2yr3 s VAL 35 N 1.37 1.01 0.54 3.43 0.11 -0.87 -1.82 120.40 124.17 2yr3 s VAL 35 Ca 0.06 -0.44 0.07 0.00 -2.93 0.00 0.00 61.98 58.73 2yr3 s VAL 35 Cb -0.15 -0.91 0.07 0.00 -1.53 0.00 0.00 36.38 33.86 2yr3 s VAL 35 CO 0.05 0.31 0.56 -2.11 -3.33 0.00 0.00 175.10 170.59 2yr3 n ARG 36 N 3.54 0.67 0.00 1.54 1.85 0.20 -4.61 116.66 119.85 2yr3 n ARG 36 Ca -0.21 -3.18 0.00 0.00 -1.00 0.00 0.00 57.85 53.47 2yr3 n ARG 36 Cb 0.53 0.10 0.00 0.00 -1.05 0.00 0.00 32.46 32.03 2yr3 n ARG 36 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 2yr3 n GLY 37 N -1.57 3.20 3.60 2.89 0.00 -1.25 -2.46 105.19 109.59 2yr3 n GLY 37 Ca 0.06 -1.87 -0.03 0.00 0.00 0.00 0.00 46.02 44.18 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 -2.16 -0.37 1.12 2.61 2.01 -0.73 -4.34 115.64 113.79 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 0.25 0.00 0.01 0.00 0.00 72.50 71.76 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 2.07 -0.59 -0.17 4.92 0.04 -1.26 -1.41 135.00 138.61 2yr3 s PRO 39 Ca -0.07 0.16 -0.37 0.00 0.04 0.00 0.00 61.00 60.75 2yr3 s PRO 39 Cb -0.07 -1.65 -0.14 0.00 0.04 0.00 0.00 34.50 32.68 2yr3 s PRO 39 CO -0.18 -3.34 1.77 0.28 0.04 0.00 0.00 177.00 175.58 2yr3 n VAL 40 N -4.54 0.39 -1.87 -0.36 0.31 -1.26 -4.83 118.33 106.17 2yr3 n VAL 40 Ca 0.10 -0.07 -0.33 0.00 -0.01 0.00 0.00 64.34 64.02 2yr3 n VAL 40 Cb 0.59 -1.47 0.04 0.00 -0.91 0.00 0.00 33.84 32.08 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 3.50 2.93 -0.02 5.55 0.04 -1.26 -4.92 135.00 140.81 2yr3 s PRO 41 Ca 0.95 1.44 -0.30 0.00 0.04 0.00 0.00 61.00 63.13 2yr3 s PRO 41 Cb -0.90 -1.96 -0.06 0.00 0.04 0.00 0.00 34.50 31.62 2yr3 s PRO 41 CO 0.58 -1.16 1.61 1.03 0.04 0.00 0.00 177.00 179.10 2yr3 s ARG 42 N -3.90 4.20 -0.53 4.56 3.00 -0.97 -4.76 118.95 120.55 2yr3 s ARG 42 Ca 0.68 2.17 -0.20 0.00 0.00 0.00 0.00 55.73 58.38 2yr3 s ARG 42 Cb -0.21 -3.83 0.06 0.00 0.00 0.00 0.00 34.95 30.96 2yr3 s ARG 42 CO 0.38 -0.78 0.70 0.42 0.00 0.00 0.00 175.30 176.03 2yr3 s ILE 43 N 3.47 4.76 -0.13 1.52 -1.09 -1.26 -3.60 121.20 124.87 2yr3 s ILE 43 Ca 0.72 -0.37 -0.00 0.00 -2.23 0.00 0.00 60.65 58.76 2yr3 s ILE 43 Cb -0.34 -4.37 0.03 0.00 -1.58 0.00 0.00 42.46 36.20 2yr3 s ILE 43 CO 0.29 -0.91 -0.07 -0.89 -1.23 0.00 0.00 174.94 172.13 2yr3 s THR 44 N 2.94 1.07 0.08 2.92 2.01 -1.01 -4.97 115.64 118.68 2yr3 s THR 44 Ca 0.18 -0.41 -0.13 0.00 0.31 0.00 0.00 61.69 61.63 2yr3 s THR 44 Cb -0.18 -1.14 -0.06 0.00 0.01 0.00 0.00 72.50 71.13 2yr3 s THR 44 CO 0.13 0.29 0.47 0.26 -0.69 0.00 0.00 174.62 175.07 2yr3 s TRP 45 N 1.68 3.65 -0.03 4.92 0.52 -1.26 -0.62 118.94 127.80 2yr3 s TRP 45 Ca 0.04 0.97 0.02 0.00 0.02 0.00 0.00 56.10 57.15 2yr3 s TRP 45 Cb -0.13 -2.29 0.01 0.00 -1.15 0.00 0.00 33.47 29.91 2yr3 s TRP 45 CO -0.08 0.53 -0.06 -0.51 0.02 0.00 0.00 176.95 176.84 2yr3 s LEU 46 N -1.64 1.58 -0.15 2.99 1.43 0.40 -2.84 118.68 120.45 2yr3 s LEU 46 Ca 0.32 -0.15 0.02 0.00 -1.03 0.00 0.00 54.13 53.29 2yr3 s LEU 46 Cb -0.15 -0.47 0.01 0.00 0.03 0.00 0.00 46.19 45.60 2yr3 s LEU 46 CO 0.17 0.00 -0.19 -0.22 0.23 0.00 0.00 176.35 176.34 2yr3 s LEU 47 N 0.53 2.24 -1.64 1.79 2.96 0.12 -0.36 118.68 124.32 2yr3 s LEU 47 Ca -0.07 -0.56 -0.01 0.00 -0.22 0.00 0.00 54.13 53.26 2yr3 s LEU 47 Cb -0.11 -1.49 0.00 0.00 0.50 0.00 0.00 46.19 45.09 2yr3 s LEU 47 CO 0.00 0.08 0.15 0.59 -1.32 0.00 0.00 176.35 175.86 2yr3 n ASN 48 N 4.10 -5.68 -0.86 3.68 3.02 -1.09 -1.64 115.26 116.79 2yr3 n ASN 48 Ca -0.20 -0.07 -0.05 0.00 -0.03 0.00 0.00 54.58 54.24 2yr3 n ASN 48 Cb 0.52 -4.70 0.01 0.00 -0.61 0.00 0.00 39.78 34.99 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 -1.11 0.37 3.12 7.41 0.00 -1.26 -5.05 105.19 108.66 2yr3 n GLY 49 Ca -0.20 -0.58 -0.13 0.00 0.00 0.00 0.00 46.02 45.11 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 -4.73 0.30 0.23 1.61 -1.52 -0.65 -5.14 119.66 109.77 2yr3 s GLN 50 Ca 0.06 0.26 -0.30 0.00 -1.95 0.00 0.00 55.36 53.44 2yr3 s GLN 50 Cb -0.03 0.14 -0.09 0.00 -0.22 0.00 0.00 33.01 32.81 2yr3 s GLN 50 CO 0.08 -0.04 1.28 -1.25 -0.25 0.00 0.00 175.29 175.10 2yr3 s PRO 51 N -0.02 4.41 -0.21 2.91 0.04 -1.26 0.11 135.00 140.99 2yr3 s PRO 51 Ca -0.01 2.05 -0.23 0.00 0.04 0.00 0.00 61.00 62.85 2yr3 s PRO 51 Cb -0.02 -3.17 -0.02 0.00 0.04 0.00 0.00 34.50 31.33 2yr3 s PRO 51 CO 0.01 -0.18 0.73 0.42 0.04 0.00 0.00 177.00 178.01 2yr3 s ILE 52 N -0.28 4.94 -0.16 0.56 1.01 -1.13 -4.89 121.20 121.25 2yr3 s ILE 52 Ca 0.54 1.38 -0.26 0.00 0.00 0.00 0.00 60.65 62.30 2yr3 s ILE 52 Cb -0.36 -4.03 -0.24 0.00 0.01 0.00 0.00 42.46 37.83 2yr3 s ILE 52 CO 0.41 0.04 0.60 1.56 0.00 0.00 0.00 174.94 177.56 2yr3 h GLN 53 N 7.54 0.02 -1.85 2.79 7.50 -1.94 -3.34 115.11 125.82 2yr3 h GLN 53 Ca -0.29 -0.03 -0.17 0.00 0.50 0.00 0.00 58.65 58.67 2yr3 h GLN 53 Cb 1.13 0.01 -0.07 0.00 0.05 0.00 0.00 27.48 28.60 2yr3 h GLN 53 CO 0.81 1.01 0.11 2.48 -1.50 0.00 0.00 178.83 181.74 2yr3 n TYR 54 N -4.53 0.62 -3.30 2.96 4.11 -1.26 -4.79 117.16 110.98 2yr3 n TYR 54 Ca -0.17 -1.46 -0.46 0.00 -0.00 0.00 0.00 57.90 55.81 2yr3 n TYR 54 Cb 0.56 -0.87 -0.04 0.00 -0.00 0.00 0.00 39.34 38.99 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 -0.58 3.79 -0.02 -3.48 0.00 -1.26 -4.93 121.76 115.28 2yr3 s ALA 55 Ca 0.24 -2.82 -0.04 0.00 0.00 0.00 0.00 51.96 49.35 2yr3 s ALA 55 Cb 0.15 -3.40 -0.16 0.00 0.00 0.00 0.00 23.12 19.72 2yr3 s ALA 55 CO -0.02 -2.16 3.01 0.54 0.00 0.00 0.00 175.76 177.13 2yr3 n ARG 56 N 4.87 1.65 -1.43 0.00 1.74 -1.26 -4.93 116.66 117.31 2yr3 n ARG 56 Ca -0.03 -0.69 -0.34 0.00 -0.77 0.00 0.00 57.85 56.03 2yr3 n ARG 56 Cb 0.43 -1.64 0.09 0.00 -1.02 0.00 0.00 32.46 30.32 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 1.93 4.21 -0.09 0.55 1.04 -1.26 -4.11 113.70 115.96 2yr3 s SER 57 Ca 0.43 2.34 -0.04 0.00 0.48 0.00 0.00 55.95 59.15 2yr3 s SER 57 Cb 0.21 -2.59 0.05 0.00 0.10 0.00 0.00 66.02 63.79 2yr3 s SER 57 CO -0.01 -2.25 0.18 0.42 0.98 0.00 0.00 173.24 172.56 2yr3 s THR 58 N -2.02 -0.28 -0.35 2.02 -4.23 0.09 -4.97 115.64 105.90 2yr3 s THR 58 Ca 0.74 0.34 -0.14 0.00 -1.18 0.00 0.00 61.69 61.45 2yr3 s THR 58 Cb -0.29 -0.32 -0.01 0.00 1.34 0.00 0.00 72.50 73.22 2yr3 s THR 58 CO 0.45 0.14 0.28 0.00 -0.54 0.00 0.00 174.62 174.95 2yr3 s GLU 60 N 1.80 1.55 -1.57 0.00 2.02 -0.96 -4.81 118.70 116.72 2yr3 s GLU 60 Ca 0.07 -0.46 -0.03 0.00 0.02 0.00 0.00 54.97 54.58 2yr3 s GLU 60 Cb -0.17 -1.33 0.03 0.00 0.10 0.00 0.00 34.13 32.76 2yr3 s GLU 60 CO 0.11 0.13 0.08 0.00 0.02 0.00 0.00 175.26 175.60 2yr3 n ALA 61 N 3.44 -1.88 -2.41 5.21 0.00 -1.26 0.19 120.51 123.81 2yr3 n ALA 61 Ca -0.20 -0.38 -0.16 0.00 0.00 0.00 0.00 53.44 52.69 2yr3 n ALA 61 Cb 0.53 -1.02 -0.00 0.00 0.00 0.00 0.00 19.45 18.96 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 -2.35 -0.29 2.93 0.00 0.00 -1.26 -4.98 105.19 99.24 2yr3 n GLY 62 Ca -0.26 -0.18 -0.30 0.00 0.00 0.00 0.00 46.02 45.27 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 -2.85 2.25 0.09 1.61 1.01 0.52 -2.05 120.40 120.98 2yr3 s VAL 63 Ca 0.04 -2.79 -0.31 0.00 0.00 0.00 0.00 61.98 58.93 2yr3 s VAL 63 Cb -0.02 -2.60 -0.07 0.00 0.00 0.00 0.00 36.38 33.68 2yr3 s VAL 63 CO 0.05 -0.73 1.42 0.00 0.00 0.00 0.00 175.10 175.84 2yr3 s ALA 64 N 0.30 3.60 0.05 5.51 0.00 -0.60 -2.26 121.76 128.36 2yr3 s ALA 64 Ca 0.15 1.08 0.05 0.00 0.00 0.00 0.00 51.96 53.23 2yr3 s ALA 64 Cb -0.23 -3.57 -0.02 0.00 0.00 0.00 0.00 23.12 19.30 2yr3 s ALA 64 CO -0.04 -0.73 -0.13 -1.21 0.00 0.00 0.00 175.76 173.65 2yr3 s GLU 65 N 1.54 0.84 -0.30 0.00 0.41 -0.68 -1.54 118.70 118.97 2yr3 s GLU 65 Ca 0.65 -0.82 -0.02 0.00 -0.41 0.00 0.00 54.97 54.37 2yr3 s GLU 65 Cb -0.36 -0.83 0.10 0.00 -1.78 0.00 0.00 34.13 31.26 2yr3 s GLU 65 CO 0.30 0.20 0.11 -1.17 -0.49 0.00 0.00 175.26 174.20 2yr3 s LEU 66 N -1.38 1.66 -0.40 1.80 2.96 -0.77 -0.73 118.68 121.83 2yr3 s LEU 66 Ca -0.01 -1.53 -0.29 0.00 -0.22 0.00 0.00 54.13 52.08 2yr3 s LEU 66 Cb -0.09 -0.69 0.02 0.00 0.50 0.00 0.00 46.19 45.93 2yr3 s LEU 66 CO 0.02 -0.42 1.21 -1.00 -1.32 0.00 0.00 176.35 174.83 2yr3 s HIS 67 N 1.77 2.78 -0.37 5.38 3.76 -1.26 -2.47 115.29 124.88 2yr3 s HIS 67 Ca 0.10 0.84 0.03 0.00 -0.15 0.00 0.00 55.06 55.88 2yr3 s HIS 67 Cb -0.17 -4.15 0.11 0.00 1.11 0.00 0.00 32.58 29.48 2yr3 s HIS 67 CO -0.29 -1.39 0.10 0.42 -0.85 0.00 0.00 174.74 172.74 2yr3 s ILE 68 N 4.45 2.08 0.45 0.60 -1.09 -0.76 -4.33 121.20 122.60 2yr3 s ILE 68 Ca 0.52 -2.37 -0.10 0.00 -2.23 0.00 0.00 60.65 56.46 2yr3 s ILE 68 Cb -0.11 -2.52 -0.06 0.00 -1.58 0.00 0.00 42.46 38.19 2yr3 s ILE 68 CO 0.27 -0.66 0.81 0.00 -1.23 0.00 0.00 174.94 174.13 2yr3 s GLN 69 N 0.79 3.73 -1.23 2.79 -2.07 -1.26 -2.45 119.66 119.96 2yr3 s GLN 69 Ca 0.12 0.48 -0.02 0.00 -1.82 0.00 0.00 55.36 54.12 2yr3 s GLN 69 Cb -0.20 -2.34 -0.01 0.00 -1.09 0.00 0.00 33.01 29.37 2yr3 s GLN 69 CO -0.09 -0.14 0.84 -0.25 -1.32 0.00 0.00 175.29 174.33 2yr3 n ASP 70 N -1.64 -2.36 -4.55 12.60 9.92 -1.15 -4.79 116.55 124.58 2yr3 n ASP 70 Ca 0.03 -0.74 -0.25 0.00 -0.53 0.00 0.00 54.79 53.29 2yr3 n ASP 70 Cb 0.54 -4.55 -0.06 0.00 -0.64 0.00 0.00 41.12 36.41 2yr3 n ASP 70 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 2yr3 n ALA 71 N -4.09 0.56 -1.89 2.24 0.00 0.02 -4.60 120.51 112.74 2yr3 n ALA 71 Ca -0.26 -1.15 -0.31 0.00 0.00 0.00 0.00 53.44 51.72 2yr3 n ALA 71 Cb 0.66 -3.21 -0.01 0.00 0.00 0.00 0.00 19.45 16.89 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 13.18 3.44 0.00 0.00 1.43 -1.26 -2.33 118.68 133.14 2yr3 s LEU 72 Ca 0.97 1.45 0.15 0.00 -1.03 0.00 0.00 54.13 55.67 2yr3 s LEU 72 Cb -0.19 -4.44 0.77 0.00 0.03 0.00 0.00 46.19 42.35 2yr3 s LEU 72 CO 0.19 -0.72 1.40 -0.81 0.23 0.00 0.00 176.35 176.64 2yr3 n PRO 73 N -2.17 0.24 0.08 1.29 -0.04 -1.26 -2.19 135.00 130.95 2yr3 n PRO 73 Ca 0.06 0.13 0.04 0.00 -0.04 0.00 0.00 63.50 63.69 2yr3 n PRO 73 Cb 0.54 -1.50 -0.03 0.00 -0.04 0.00 0.00 33.50 32.47 2yr3 n PRO 73 CO 0.00 0.00 0.00 1.05 -0.04 0.00 0.00 175.50 176.51 2yr3 h GLU 74 N 0.00 0.00 0.00 0.54 4.11 -1.96 -3.32 114.58 113.95 2yr3 h GLU 74 Ca 0.00 0.00 -0.14 0.00 0.07 0.00 0.00 59.36 59.29 2yr3 h GLU 74 Cb 0.12 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.35 2yr3 h GLU 74 CO 0.00 0.21 -0.66 0.22 0.07 0.00 0.00 179.01 178.85 2yr3 h ASP 75 N 0.00 0.00 0.00 3.06 1.82 -1.83 -3.44 116.42 116.03 2yr3 h ASP 75 Ca -0.09 0.00 -0.57 0.00 -0.39 0.00 0.00 57.03 55.98 2yr3 h ASP 75 Cb 1.35 0.00 -0.07 0.00 0.68 0.00 0.00 39.33 41.29 2yr3 h ASP 75 CO 0.03 0.66 1.51 1.57 -1.61 0.00 0.00 179.24 181.40 2yr3 n HIS 76 N -3.70 0.75 0.00 0.28 -0.00 -1.25 -4.68 115.22 106.62 2yr3 n HIS 76 Ca -0.01 0.50 0.00 0.00 -0.00 0.00 0.00 57.72 58.21 2yr3 n HIS 76 Cb 0.66 -2.22 0.00 0.00 -0.00 0.00 0.00 29.99 28.43 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 6.52 3.65 2.84 1.57 0.00 -1.24 -5.03 105.19 113.50 2yr3 n GLY 77 Ca 0.59 -0.16 -0.27 0.00 0.00 0.00 0.00 46.02 46.18 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 0.80 0.89 0.19 2.61 2.01 -1.26 -3.52 115.64 117.35 2yr3 s THR 78 Ca 0.00 -0.53 -0.14 0.00 0.31 0.00 0.00 61.69 61.32 2yr3 s THR 78 Cb 0.00 -1.14 -0.07 0.00 0.01 0.00 0.00 72.50 71.29 2yr3 s THR 78 CO 0.00 0.06 0.60 -0.31 -0.69 0.00 0.00 174.62 174.27 2yr3 s TYR 79 N 1.72 3.56 -0.19 4.92 1.51 -1.09 -2.66 117.35 125.12 2yr3 s TYR 79 Ca 0.01 1.09 -0.04 0.00 -1.01 0.00 0.00 57.07 57.11 2yr3 s TYR 79 Cb -0.15 -2.40 0.08 0.00 -0.11 0.00 0.00 41.96 39.37 2yr3 s TYR 79 CO -0.07 0.35 0.15 0.99 -1.11 0.00 0.00 175.55 175.86 2yr3 s THR 80 N -1.59 -0.19 -0.49 -0.71 2.01 0.51 -0.83 115.64 114.35 2yr3 s THR 80 Ca 0.42 -0.18 -0.18 0.00 0.31 0.00 0.00 61.69 62.06 2yr3 s THR 80 Cb -0.14 -0.64 0.06 0.00 0.01 0.00 0.00 72.50 71.78 2yr3 s THR 80 CO 0.20 -0.28 0.55 0.00 -0.69 0.00 0.00 174.62 174.40 2yr3 s LEU 82 N 2.34 4.51 -0.23 0.00 2.96 0.21 -3.09 118.68 125.38 2yr3 s LEU 82 Ca 0.12 1.51 -0.04 0.00 -0.22 0.00 0.00 54.13 55.50 2yr3 s LEU 82 Cb -0.20 -3.30 0.09 0.00 0.50 0.00 0.00 46.19 43.28 2yr3 s LEU 82 CO 0.11 0.17 0.18 0.00 -1.32 0.00 0.00 176.35 175.49 2yr3 s ALA 83 N -1.25 0.05 0.03 5.97 0.00 -0.10 -2.39 121.76 124.08 2yr3 s ALA 83 Ca 0.36 -0.27 0.03 0.00 0.00 0.00 0.00 51.96 52.09 2yr3 s ALA 83 Cb -0.21 -1.35 -0.02 0.00 0.00 0.00 0.00 23.12 21.54 2yr3 s ALA 83 CO 0.23 -1.38 -0.10 -1.83 0.00 0.00 0.00 175.76 172.68 2yr3 s GLU 84 N 2.24 0.67 0.19 0.00 -1.05 -1.25 -1.08 118.70 118.41 2yr3 s GLU 84 Ca 0.07 -0.65 0.03 0.00 -0.15 0.00 0.00 54.97 54.26 2yr3 s GLU 84 Cb -0.16 -0.58 -0.01 0.00 -0.44 0.00 0.00 34.13 32.94 2yr3 s GLU 84 CO -0.20 0.14 0.10 0.27 0.95 0.00 0.00 175.26 176.52 2yr3 n ASN 85 N 1.91 0.45 0.16 0.83 0.23 -0.34 -2.30 115.26 116.21 2yr3 n ASN 85 Ca -0.19 -2.11 0.12 0.00 -0.53 0.00 0.00 54.58 51.87 2yr3 n ASN 85 Cb 0.55 0.67 0.59 0.00 -2.08 0.00 0.00 39.78 39.51 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 1.43 1.00 -1.47 -2.53 0.00 -1.89 -3.28 119.26 112.52 2yr3 h ALA 86 Ca -0.14 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.77 2yr3 h ALA 86 Cb 0.62 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.41 2yr3 h ALA 86 CO 0.22 0.00 0.00 1.28 0.00 0.00 0.00 179.25 180.75 2yr3 n LEU 87 N -2.31 0.80 0.00 0.00 7.99 -1.26 -5.09 117.00 117.13 2yr3 n LEU 87 Ca -0.00 0.14 0.00 0.00 -0.01 0.00 0.00 56.01 56.13 2yr3 n LEU 87 Cb 0.10 -0.25 0.00 0.00 -0.11 0.00 0.00 43.42 43.16 2yr3 n LEU 87 CO 0.14 -0.25 0.00 0.61 -1.51 0.00 0.00 177.39 176.37 2yr3 n GLY 88 N 2.13 6.77 3.57 -0.72 0.00 -1.24 -4.98 105.19 110.72 2yr3 n GLY 88 Ca 0.00 -1.79 -0.08 0.00 0.00 0.00 0.00 46.02 44.15 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 1.09 0.65 0.05 1.61 -2.07 -1.26 -1.19 119.66 118.53 2yr3 s GLN 89 Ca 0.00 1.14 0.00 0.00 -1.82 0.00 0.00 55.36 54.68 2yr3 s GLN 89 Cb 0.00 0.11 -0.03 0.00 -1.09 0.00 0.00 33.01 32.00 2yr3 s GLN 89 CO 0.00 -0.15 -0.05 0.14 -1.32 0.00 0.00 175.29 173.91 2yr3 s VAL 90 N 1.56 0.33 -0.04 3.63 -7.23 -0.24 -4.98 120.40 113.43 2yr3 s VAL 90 Ca -0.10 -1.39 -0.04 0.00 -1.81 0.00 0.00 61.98 58.64 2yr3 s VAL 90 Cb -0.06 -0.95 0.01 0.00 0.56 0.00 0.00 36.38 35.94 2yr3 s VAL 90 CO -0.18 -0.69 0.11 -0.94 -0.31 0.00 0.00 175.10 173.09 2yr3 s SER 91 N -2.19 -0.09 0.15 4.85 1.04 -1.26 -0.92 113.70 115.27 2yr3 s SER 91 Ca -0.03 0.16 0.01 0.00 0.48 0.00 0.00 55.95 56.57 2yr3 s SER 91 Cb -0.02 0.23 -0.04 0.00 0.10 0.00 0.00 66.02 66.29 2yr3 s SER 91 CO -0.04 -0.09 -0.01 0.00 0.98 0.00 0.00 173.24 174.08 2yr3 s SER 93 N -3.13 0.13 0.24 0.00 1.04 -1.26 -1.66 113.70 109.07 2yr3 s SER 93 Ca 0.21 -1.27 -0.15 0.00 0.48 0.00 0.00 55.95 55.22 2yr3 s SER 93 Cb 0.06 0.45 0.01 0.00 0.10 0.00 0.00 66.02 66.64 2yr3 s SER 93 CO 0.01 -0.94 0.52 0.00 0.98 0.00 0.00 173.24 173.81 2yr3 s ALA 94 N -4.08 -0.55 -0.28 5.32 0.00 -0.01 -4.46 121.76 117.69 2yr3 s ALA 94 Ca 0.34 -0.64 0.03 0.00 0.00 0.00 0.00 51.96 51.69 2yr3 s ALA 94 Cb 0.04 0.97 0.07 0.00 0.00 0.00 0.00 23.12 24.21 2yr3 s ALA 94 CO 0.12 -0.87 -0.05 -0.46 0.00 0.00 0.00 175.76 174.50 2yr3 s TRP 95 N -3.97 3.31 -0.14 0.00 -0.11 -1.26 -2.68 118.94 114.10 2yr3 s TRP 95 Ca 0.17 -2.48 -0.05 0.00 1.22 0.00 0.00 56.10 54.97 2yr3 s TRP 95 Cb -0.01 -2.21 -0.04 0.00 -1.50 0.00 0.00 33.47 29.71 2yr3 s TRP 95 CO 0.06 -0.89 0.02 0.08 -4.62 0.00 0.00 176.95 171.60 2yr3 s VAL 96 N 1.08 4.48 -0.02 5.86 1.01 -1.23 -3.60 120.40 127.98 2yr3 s VAL 96 Ca -0.02 -0.16 0.07 0.00 0.00 0.00 0.00 61.98 61.87 2yr3 s VAL 96 Cb -0.20 -2.95 -0.02 0.00 0.00 0.00 0.00 36.38 33.21 2yr3 s VAL 96 CO -0.07 0.54 -0.22 -0.89 0.00 0.00 0.00 175.10 174.46 2yr3 s THR 97 N -0.22 1.75 -0.25 3.92 2.01 -1.02 -3.59 115.64 118.24 2yr3 s THR 97 Ca 0.06 -0.95 -0.04 0.00 0.31 0.00 0.00 61.69 61.08 2yr3 s THR 97 Cb -0.12 -1.46 0.01 0.00 0.01 0.00 0.00 72.50 70.94 2yr3 s THR 97 CO 0.02 0.50 -0.02 -0.69 -0.69 0.00 0.00 174.62 173.74 2yr3 s VAL 98 N -0.48 3.31 -0.94 3.82 1.01 -1.26 -2.51 120.40 123.35 2yr3 s VAL 98 Ca 0.07 -0.77 0.00 0.00 0.00 0.00 0.00 61.98 61.28 2yr3 s VAL 98 Cb -0.09 -2.64 0.00 0.00 0.00 0.00 0.00 36.38 33.66 2yr3 s VAL 98 CO -0.01 0.24 0.24 1.41 0.00 0.00 0.00 175.10 176.98