#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 1.93 -0.08 1.61 0.01 -1.26 -5.13 113.70 110.79 2yr3 s SER 2 Ca 0.00 -0.32 0.01 0.00 1.31 0.00 0.00 55.95 56.95 2yr3 s SER 2 Cb 0.00 -0.74 0.02 0.00 0.21 0.00 0.00 66.02 65.51 2yr3 s SER 2 CO 0.00 0.08 -0.09 -0.55 0.41 0.00 0.00 173.24 173.09 2yr3 s SER 3 N 0.39 1.76 0.40 2.44 0.15 -1.26 -5.14 113.70 112.44 2yr3 s SER 3 Ca -0.10 -0.27 -0.08 0.00 0.70 0.00 0.00 55.95 56.20 2yr3 s SER 3 Cb -0.14 -0.76 -0.05 0.00 -1.71 0.00 0.00 66.02 63.35 2yr3 s SER 3 CO 0.03 -0.03 0.73 -0.83 1.20 0.00 0.00 173.24 174.34 2yr3 s GLY 4 N 1.04 1.80 0.29 9.45 0.00 -1.26 -5.09 107.32 113.55 2yr3 s GLY 4 Ca -0.08 -0.36 0.03 0.00 0.00 0.00 0.00 44.72 44.31 2yr3 s GLY 4 CO -0.01 -0.20 0.45 -0.56 0.00 0.00 0.00 173.10 172.78 2yr3 s SER 5 N -3.41 6.29 -0.14 1.64 0.01 -1.26 -5.11 113.70 111.72 2yr3 s SER 5 Ca 0.49 0.22 -0.01 0.00 1.31 0.00 0.00 55.95 57.96 2yr3 s SER 5 Cb -0.10 -1.91 0.04 0.00 0.21 0.00 0.00 66.02 64.26 2yr3 s SER 5 CO 0.34 -0.18 -0.03 -0.55 0.41 0.00 0.00 173.24 173.23 2yr3 s SER 6 N -4.01 2.43 0.47 2.44 0.15 -1.26 -5.07 113.70 108.84 2yr3 s SER 6 Ca 0.37 -0.49 0.00 0.00 0.70 0.00 0.00 55.95 56.53 2yr3 s SER 6 Cb -0.09 -0.73 0.00 0.00 -1.71 0.00 0.00 66.02 63.48 2yr3 s SER 6 CO 0.32 -0.20 0.00 0.61 1.20 0.00 0.00 173.24 175.18 2yr3 n GLY 7 N 4.98 -4.00 3.75 9.45 0.00 -1.26 -4.87 105.19 113.24 2yr3 n GLY 7 Ca -0.10 -0.89 -0.37 0.00 0.00 0.00 0.00 46.02 44.66 2yr3 n GLY 7 CO 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 173.32 173.03 2yr3 s MET 8 N -4.82 2.93 0.44 1.61 -2.45 -1.26 -5.03 119.30 110.71 2yr3 s MET 8 Ca 0.00 1.98 0.08 0.00 -1.25 0.00 0.00 55.69 56.50 2yr3 s MET 8 Cb 0.00 -2.00 0.00 0.00 1.25 0.00 0.00 34.83 34.08 2yr3 s MET 8 CO 0.00 -1.28 0.49 -1.21 1.05 0.00 0.00 175.02 174.07 2yr3 s GLU 9 N -3.22 2.61 0.21 4.11 2.02 -1.26 -5.05 118.70 118.12 2yr3 s GLU 9 Ca 0.77 -1.46 -0.06 0.00 0.02 0.00 0.00 54.97 54.24 2yr3 s GLU 9 Cb -0.35 -2.53 -0.02 0.00 0.10 0.00 0.00 34.13 31.33 2yr3 s GLU 9 CO 0.38 -0.31 0.28 0.14 0.02 0.00 0.00 175.26 175.77 2yr3 s VAL 10 N -2.46 0.01 0.40 2.63 -7.23 -0.69 -4.98 120.40 108.08 2yr3 s VAL 10 Ca 0.51 -1.70 0.01 0.00 -1.81 0.00 0.00 61.98 58.99 2yr3 s VAL 10 Cb -0.06 -2.29 -0.02 0.00 0.56 0.00 0.00 36.38 34.57 2yr3 s VAL 10 CO 0.30 -0.06 0.61 0.00 -0.31 0.00 0.00 175.10 175.65 2yr3 s ALA 11 N -4.08 3.75 0.73 1.32 0.00 -1.26 -2.98 121.76 119.25 2yr3 s ALA 11 Ca 0.29 -1.00 -0.12 0.00 0.00 0.00 0.00 51.96 51.13 2yr3 s ALA 11 Cb 0.04 -2.11 0.04 0.00 0.00 0.00 0.00 23.12 21.08 2yr3 s ALA 11 CO 0.09 -0.20 1.10 -1.25 0.00 0.00 0.00 175.76 175.50 2yr3 s PRO 12 N -4.43 2.44 -0.18 0.00 0.04 -1.26 -4.27 135.00 127.33 2yr3 s PRO 12 Ca 0.44 1.24 -0.34 0.00 0.04 0.00 0.00 61.00 62.38 2yr3 s PRO 12 Cb -0.10 -1.91 0.14 0.00 0.04 0.00 0.00 34.50 32.67 2yr3 s PRO 12 CO 0.37 -1.51 1.19 0.45 0.04 0.00 0.00 177.00 177.53 2yr3 s SER 13 N -3.12 -0.15 -0.39 6.66 0.15 -1.11 -4.76 113.70 110.97 2yr3 s SER 13 Ca 0.63 0.02 -0.05 0.00 0.70 0.00 0.00 55.95 57.25 2yr3 s SER 13 Cb -0.18 0.16 0.08 0.00 -1.71 0.00 0.00 66.02 64.37 2yr3 s SER 13 CO 0.51 -0.25 0.18 -0.36 1.20 0.00 0.00 173.24 174.52 2yr3 s PHE 14 N -2.35 3.42 0.13 3.44 0.08 -1.26 -2.04 117.98 119.41 2yr3 s PHE 14 Ca 0.09 -1.96 -0.14 0.00 0.12 0.00 0.00 56.93 55.03 2yr3 s PHE 14 Cb -0.01 -2.88 -0.01 0.00 -0.57 0.00 0.00 43.02 39.55 2yr3 s PHE 14 CO -0.05 -0.89 1.60 1.03 -0.10 0.00 0.00 175.22 176.82 2yr3 h SER 15 N 8.17 0.70 -3.19 1.36 0.87 -1.16 -3.38 113.55 116.92 2yr3 h SER 15 Ca -0.18 -0.28 -0.60 0.00 -1.23 0.00 0.00 61.79 59.50 2yr3 h SER 15 Cb 1.06 -0.19 -0.40 0.00 -0.44 0.00 0.00 62.40 62.44 2yr3 h SER 15 CO 0.68 0.80 -0.77 -0.55 -0.53 0.00 0.00 176.83 176.46 2yr3 s SER 16 N -6.16 3.39 0.88 6.23 0.15 -1.08 -4.97 113.70 112.14 2yr3 s SER 16 Ca -0.13 -2.58 -0.12 0.00 0.70 0.00 0.00 55.95 53.82 2yr3 s SER 16 Cb 0.10 -0.86 0.08 0.00 -1.71 0.00 0.00 66.02 63.63 2yr3 s SER 16 CO 0.79 -0.27 0.85 1.33 1.20 0.00 0.00 173.24 177.14 2yr3 n VAL 17 N 3.58 0.70 -1.63 4.45 0.24 -1.26 -3.07 118.33 121.34 2yr3 n VAL 17 Ca 0.11 -0.16 -0.35 0.00 -2.04 0.00 0.00 64.34 61.91 2yr3 n VAL 17 Cb 0.36 -0.90 0.07 0.00 -1.47 0.00 0.00 33.84 31.91 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 -3.86 3.42 0.06 1.34 1.43 -1.26 -4.94 118.68 114.86 2yr3 s LEU 18 Ca 0.65 2.32 0.06 0.00 -1.03 0.00 0.00 54.13 56.13 2yr3 s LEU 18 Cb -0.25 -4.59 -0.03 0.00 0.03 0.00 0.00 46.19 41.36 2yr3 s LEU 18 CO 0.59 -2.00 -0.17 -0.54 0.23 0.00 0.00 176.35 174.46 2yr3 s LYS 19 N -3.79 1.06 0.57 1.70 1.02 -1.26 -4.87 119.74 114.17 2yr3 s LYS 19 Ca 0.74 -0.93 -0.19 0.00 0.02 0.00 0.00 55.97 55.61 2yr3 s LYS 19 Cb -0.28 -1.16 -0.07 0.00 -0.52 0.00 0.00 37.83 35.80 2yr3 s LYS 19 CO 0.42 0.28 0.84 -0.40 -0.92 0.00 0.00 175.35 175.57 2yr3 n ASP 20 N 1.59 0.29 -3.59 2.83 5.75 -1.26 -4.90 116.55 117.27 2yr3 n ASP 20 Ca -0.19 0.82 -0.16 0.00 -0.01 0.00 0.00 54.79 55.25 2yr3 n ASP 20 Cb 0.54 -1.32 -0.07 0.00 -1.03 0.00 0.00 41.12 39.24 2yr3 n ASP 20 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 2yr3 s ALA 22 N -0.58 2.74 0.01 0.00 0.00 -1.26 -2.23 121.76 120.44 2yr3 s ALA 22 Ca -0.07 -0.95 -0.03 0.00 0.00 0.00 0.00 51.96 50.92 2yr3 s ALA 22 Cb -0.02 -1.06 -0.01 0.00 0.00 0.00 0.00 23.12 22.02 2yr3 s ALA 22 CO 0.06 0.53 0.03 0.54 0.00 0.00 0.00 175.76 176.92 2yr3 s VAL 23 N -0.63 0.10 0.60 0.00 0.11 -0.74 -5.01 120.40 114.82 2yr3 s VAL 23 Ca 0.09 -0.83 -0.13 0.00 -2.93 0.00 0.00 61.98 58.18 2yr3 s VAL 23 Cb -0.11 -0.33 -0.05 0.00 -1.53 0.00 0.00 36.38 34.37 2yr3 s VAL 23 CO 0.01 -0.46 1.02 -0.63 -3.33 0.00 0.00 175.10 171.72 2yr3 s ILE 24 N -1.44 4.54 0.24 7.04 -1.09 -1.26 0.11 121.20 129.35 2yr3 s ILE 24 Ca -0.16 0.95 -0.30 0.00 -2.23 0.00 0.00 60.65 58.92 2yr3 s ILE 24 Cb -0.09 -3.75 -0.10 0.00 -1.58 0.00 0.00 42.46 36.94 2yr3 s ILE 24 CO -0.00 -0.96 1.37 -0.70 -1.23 0.00 0.00 174.94 173.42 2yr3 s GLU 25 N -4.79 4.33 0.00 2.79 -6.30 -1.26 -2.27 118.70 111.19 2yr3 s GLU 25 Ca 0.57 2.19 0.00 0.00 -2.50 0.00 0.00 54.97 55.23 2yr3 s GLU 25 Cb -0.11 -3.13 0.00 0.00 0.00 0.00 0.00 34.13 30.88 2yr3 s GLU 25 CO 0.47 -0.31 0.00 0.41 0.02 0.00 0.00 175.26 175.85 2yr3 n GLY 26 N 2.01 1.34 3.96 -1.50 0.00 -0.89 -4.99 105.19 105.12 2yr3 n GLY 26 Ca 0.05 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.83 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 -0.25 1.82 0.03 1.61 -1.52 -0.96 -4.49 119.66 115.89 2yr3 s GLN 27 Ca 0.00 -0.72 0.04 0.00 -1.95 0.00 0.00 55.36 52.73 2yr3 s GLN 27 Cb 0.00 -2.24 -0.04 0.00 -0.22 0.00 0.00 33.01 30.51 2yr3 s GLN 27 CO 0.00 -1.40 -0.06 -0.51 -0.25 0.00 0.00 175.29 173.07 2yr3 s ASP 28 N -4.64 4.68 -0.24 5.90 1.11 -1.26 -0.07 116.67 122.14 2yr3 s ASP 28 Ca 0.64 -0.17 -0.13 0.00 0.18 0.00 0.00 52.55 53.07 2yr3 s ASP 28 Cb -0.07 -1.08 0.08 0.00 1.07 0.00 0.00 42.92 42.92 2yr3 s ASP 28 CO 0.45 0.25 0.58 0.72 1.18 0.00 0.00 175.17 178.35 2yr3 s PHE 29 N -1.07 -0.93 -0.18 4.23 -0.12 -0.40 -5.00 117.98 114.50 2yr3 s PHE 29 Ca 0.19 1.85 0.00 0.00 -0.05 0.00 0.00 56.93 58.93 2yr3 s PHE 29 Cb -0.11 0.52 0.01 0.00 -0.63 0.00 0.00 43.02 42.81 2yr3 s PHE 29 CO 0.10 -0.48 -0.17 0.54 -0.05 0.00 0.00 175.22 175.15 2yr3 s VAL 30 N 1.75 2.31 -0.31 -2.49 0.11 -1.26 -2.01 120.40 118.49 2yr3 s VAL 30 Ca -0.09 -0.86 -0.29 0.00 -2.93 0.00 0.00 61.98 57.81 2yr3 s VAL 30 Cb -0.07 -1.98 -0.00 0.00 -1.53 0.00 0.00 36.38 32.79 2yr3 s VAL 30 CO -0.17 0.52 1.45 -0.76 -3.33 0.00 0.00 175.10 172.81 2yr3 s LEU 31 N 1.23 3.77 -0.12 2.54 1.43 -0.78 -4.82 118.68 121.92 2yr3 s LEU 31 Ca 0.03 1.21 -0.05 0.00 -1.03 0.00 0.00 54.13 54.28 2yr3 s LEU 31 Cb -0.14 -3.54 -0.04 0.00 0.03 0.00 0.00 46.19 42.51 2yr3 s LEU 31 CO -0.09 -1.27 0.08 -1.58 0.23 0.00 0.00 176.35 173.72 2yr3 s GLN 32 N 4.62 3.38 0.14 1.70 -0.44 -1.26 -1.45 119.66 126.34 2yr3 s GLN 32 Ca 0.63 -0.26 -0.15 0.00 -2.50 0.00 0.00 55.36 53.09 2yr3 s GLN 32 Cb -0.18 -3.06 0.03 0.00 -1.64 0.00 0.00 33.01 28.15 2yr3 s GLN 32 CO 0.28 0.67 0.39 0.00 0.50 0.00 0.00 175.29 177.13 2yr3 s SER 34 N -2.83 4.26 -0.09 0.00 0.01 -1.18 -1.81 113.70 112.06 2yr3 s SER 34 Ca 0.05 -0.65 0.02 0.00 1.31 0.00 0.00 55.95 56.69 2yr3 s SER 34 Cb 0.02 -1.69 0.01 0.00 0.21 0.00 0.00 66.02 64.57 2yr3 s SER 34 CO -0.10 -0.08 -0.15 -0.69 0.41 0.00 0.00 173.24 172.63 2yr3 s VAL 35 N 1.40 1.43 0.48 3.43 1.01 -0.64 -0.49 120.40 127.02 2yr3 s VAL 35 Ca 0.03 -0.63 0.06 0.00 0.00 0.00 0.00 61.98 61.44 2yr3 s VAL 35 Cb -0.15 -1.30 -0.00 0.00 0.00 0.00 0.00 36.38 34.93 2yr3 s VAL 35 CO -0.04 0.42 0.30 -0.13 0.00 0.00 0.00 175.10 175.65 2yr3 s ARG 36 N 0.78 2.28 0.00 2.72 0.52 -0.86 -4.08 118.95 120.31 2yr3 s ARG 36 Ca -0.11 -1.93 0.00 0.00 -0.52 0.00 0.00 55.73 53.17 2yr3 s ARG 36 Cb -0.16 -2.06 0.00 0.00 0.52 0.00 0.00 34.95 33.26 2yr3 s ARG 36 CO 0.02 -0.38 0.00 0.41 0.02 0.00 0.00 175.30 175.37 2yr3 n GLY 37 N -1.53 3.76 3.60 -3.53 0.00 -1.26 -2.77 105.19 103.46 2yr3 n GLY 37 Ca -0.02 -1.58 -0.04 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 -2.00 -0.58 0.86 2.61 2.01 -1.16 -3.98 115.64 113.40 2yr3 s THR 38 Ca 0.00 0.02 -0.11 0.00 0.31 0.00 0.00 61.69 61.90 2yr3 s THR 38 Cb 0.00 -0.96 0.11 0.00 0.01 0.00 0.00 72.50 71.66 2yr3 s THR 38 CO 0.00 0.01 1.09 -2.16 -0.69 0.00 0.00 174.62 172.87 2yr3 s PRO 39 N 2.37 1.58 -0.21 4.92 0.04 -1.26 -1.71 135.00 140.72 2yr3 s PRO 39 Ca -0.07 0.93 -0.40 0.00 0.04 0.00 0.00 61.00 61.50 2yr3 s PRO 39 Cb -0.09 -1.84 -0.16 0.00 0.04 0.00 0.00 34.50 32.44 2yr3 s PRO 39 CO -0.19 -2.05 1.62 0.28 0.04 0.00 0.00 177.00 176.71 2yr3 n VAL 40 N -3.77 0.20 -1.22 -0.36 0.31 -1.26 -4.85 118.33 107.39 2yr3 n VAL 40 Ca 0.08 -0.04 -0.30 0.00 -0.01 0.00 0.00 64.34 64.07 2yr3 n VAL 40 Cb 0.55 -1.02 0.13 0.00 -0.91 0.00 0.00 33.84 32.58 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 2.71 1.45 -0.02 5.55 0.04 -1.26 -4.93 135.00 138.55 2yr3 s PRO 41 Ca 0.96 0.89 -0.30 0.00 0.04 0.00 0.00 61.00 62.59 2yr3 s PRO 41 Cb -1.10 -1.83 -0.03 0.00 0.04 0.00 0.00 34.50 31.58 2yr3 s PRO 41 CO 0.63 -2.12 1.09 1.03 0.04 0.00 0.00 177.00 177.67 2yr3 s ARG 42 N -4.93 4.45 -0.42 4.56 3.00 -0.99 -4.83 118.95 119.79 2yr3 s ARG 42 Ca 0.63 1.56 -0.16 0.00 0.00 0.00 0.00 55.73 57.76 2yr3 s ARG 42 Cb -0.18 -3.47 0.02 0.00 0.00 0.00 0.00 34.95 31.33 2yr3 s ARG 42 CO 0.57 -0.24 0.35 0.42 0.00 0.00 0.00 175.30 176.40 2yr3 s ILE 43 N 1.49 5.20 -0.15 1.52 -1.09 -1.26 -3.69 121.20 123.21 2yr3 s ILE 43 Ca 0.54 -0.57 -0.01 0.00 -2.23 0.00 0.00 60.65 58.37 2yr3 s ILE 43 Cb -0.23 -3.98 0.04 0.00 -1.58 0.00 0.00 42.46 36.70 2yr3 s ILE 43 CO 0.25 -0.37 -0.04 -0.89 -1.23 0.00 0.00 174.94 172.67 2yr3 s THR 44 N 1.84 0.90 -0.22 2.92 2.01 -1.12 -5.00 115.64 116.98 2yr3 s THR 44 Ca 0.07 -0.45 -0.19 0.00 0.31 0.00 0.00 61.69 61.44 2yr3 s THR 44 Cb -0.19 -1.10 -0.03 0.00 0.01 0.00 0.00 72.50 71.20 2yr3 s THR 44 CO 0.11 0.14 0.56 0.26 -0.69 0.00 0.00 174.62 175.00 2yr3 s TRP 45 N 1.73 3.34 -0.16 4.92 0.52 -1.26 -2.00 118.94 126.04 2yr3 s TRP 45 Ca 0.02 0.79 -0.02 0.00 0.02 0.00 0.00 56.10 56.90 2yr3 s TRP 45 Cb -0.15 -2.73 -0.02 0.00 -1.15 0.00 0.00 33.47 29.43 2yr3 s TRP 45 CO -0.07 -0.17 -0.08 -0.51 0.02 0.00 0.00 176.95 176.14 2yr3 s LEU 46 N 1.91 2.95 -0.44 2.99 1.43 -1.07 -2.16 118.68 124.30 2yr3 s LEU 46 Ca 0.25 -0.27 -0.12 0.00 -1.03 0.00 0.00 54.13 52.96 2yr3 s LEU 46 Cb -0.16 -1.70 0.08 0.00 0.03 0.00 0.00 46.19 44.44 2yr3 s LEU 46 CO 0.10 0.12 0.32 -0.22 0.23 0.00 0.00 176.35 176.90 2yr3 s LEU 47 N 0.62 5.37 -0.80 1.79 2.96 0.29 -1.64 118.68 127.27 2yr3 s LEU 47 Ca -0.05 -1.46 -0.05 0.00 -0.22 0.00 0.00 54.13 52.35 2yr3 s LEU 47 Cb -0.15 -2.06 0.01 0.00 0.50 0.00 0.00 46.19 44.48 2yr3 s LEU 47 CO 0.03 -0.59 0.70 0.59 -1.32 0.00 0.00 176.35 175.75 2yr3 n ASN 48 N 5.03 -4.37 0.00 3.68 3.02 -0.94 -2.73 115.26 118.94 2yr3 n ASN 48 Ca -0.11 -0.33 0.00 0.00 -0.03 0.00 0.00 54.58 54.12 2yr3 n ASN 48 Cb 0.43 -3.20 0.00 0.00 -0.61 0.00 0.00 39.78 36.40 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 -1.37 2.60 3.82 7.41 0.00 -1.26 -4.99 105.19 111.40 2yr3 n GLY 49 Ca -0.01 -0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.63 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 4.18 0.34 1.61 -1.52 -1.11 -4.99 119.66 118.18 2yr3 s GLN 50 Ca 0.00 0.72 -0.28 0.00 -1.95 0.00 0.00 55.36 53.85 2yr3 s GLN 50 Cb 0.00 -3.16 -0.09 0.00 -0.22 0.00 0.00 33.01 29.53 2yr3 s GLN 50 CO 0.00 0.59 1.21 -1.25 -0.25 0.00 0.00 175.29 175.60 2yr3 s PRO 51 N -1.31 4.31 0.24 2.91 0.04 -1.26 0.11 135.00 140.03 2yr3 s PRO 51 Ca 0.32 1.99 -0.30 0.00 0.04 0.00 0.00 61.00 63.05 2yr3 s PRO 51 Cb -0.19 -2.96 -0.09 0.00 0.04 0.00 0.00 34.50 31.31 2yr3 s PRO 51 CO 0.19 -0.15 0.99 0.42 0.04 0.00 0.00 177.00 178.50 2yr3 s ILE 52 N -1.24 3.94 -0.16 0.56 1.01 -0.92 -4.78 121.20 119.62 2yr3 s ILE 52 Ca 0.51 1.91 0.07 0.00 0.00 0.00 0.00 60.65 63.14 2yr3 s ILE 52 Cb -0.35 -4.21 -0.23 0.00 0.01 0.00 0.00 42.46 37.68 2yr3 s ILE 52 CO 0.45 0.44 0.20 0.00 0.00 0.00 0.00 174.94 176.03 2yr3 n GLN 53 N 1.57 0.68 -1.96 2.79 10.64 -1.26 -4.40 117.38 125.45 2yr3 n GLN 53 Ca -0.01 0.16 -0.34 0.00 -1.83 0.00 0.00 57.00 54.98 2yr3 n GLN 53 Cb 0.47 -1.63 0.04 0.00 -0.86 0.00 0.00 30.24 28.25 2yr3 n GLN 53 CO 0.00 0.00 0.00 2.48 -1.83 0.00 0.00 177.06 177.71 2yr3 n TYR 54 N -3.11 3.12 -3.11 2.61 0.18 -1.26 -4.95 117.16 110.64 2yr3 n TYR 54 Ca -0.32 -2.65 -0.45 0.00 1.88 0.00 0.00 57.90 56.36 2yr3 n TYR 54 Cb 1.07 -0.87 -0.04 0.00 -0.38 0.00 0.00 39.34 39.11 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 -3.85 3.47 -0.94 -3.48 0.00 -1.26 -4.94 121.76 110.77 2yr3 s ALA 55 Ca 0.53 -2.38 -0.03 0.00 0.00 0.00 0.00 51.96 50.09 2yr3 s ALA 55 Cb 0.44 -3.58 0.23 0.00 0.00 0.00 0.00 23.12 20.21 2yr3 s ALA 55 CO -0.23 -2.41 2.20 0.54 0.00 0.00 0.00 175.76 175.86 2yr3 n ARG 56 N 6.15 3.96 -2.32 0.00 1.74 -1.26 -5.00 116.66 119.94 2yr3 n ARG 56 Ca -0.04 -3.63 -0.32 0.00 -0.77 0.00 0.00 57.85 53.09 2yr3 n ARG 56 Cb 0.43 -2.39 -0.02 0.00 -1.02 0.00 0.00 32.46 29.46 2yr3 n ARG 56 CO 0.00 0.00 0.00 0.45 -1.52 0.00 0.00 177.63 176.56 2yr3 s SER 57 N -0.53 6.36 -0.06 0.55 0.15 -1.26 -4.22 113.70 114.69 2yr3 s SER 57 Ca 0.50 1.67 -0.01 0.00 0.70 0.00 0.00 55.95 58.81 2yr3 s SER 57 Cb 0.29 -2.52 0.03 0.00 -1.71 0.00 0.00 66.02 62.11 2yr3 s SER 57 CO -0.21 -0.77 0.01 0.42 1.20 0.00 0.00 173.24 173.89 2yr3 s THR 58 N -2.51 0.29 -0.28 6.45 -4.23 0.25 -4.95 115.64 110.66 2yr3 s THR 58 Ca 0.61 0.15 -0.16 0.00 -1.18 0.00 0.00 61.69 61.12 2yr3 s THR 58 Cb -0.12 -0.44 -0.03 0.00 1.34 0.00 0.00 72.50 73.24 2yr3 s THR 58 CO 0.31 0.23 0.41 0.00 -0.54 0.00 0.00 174.62 175.04 2yr3 s GLU 60 N 2.14 2.25 -0.67 0.00 8.01 -0.98 -4.62 118.70 124.83 2yr3 s GLU 60 Ca 0.16 -2.28 0.00 0.00 0.01 0.00 0.00 54.97 52.86 2yr3 s GLU 60 Cb -0.16 -3.60 0.00 0.00 -4.31 0.00 0.00 34.13 26.06 2yr3 s GLU 60 CO 0.10 -1.12 0.00 0.00 0.01 0.00 0.00 175.26 174.25 2yr3 n ALA 61 N 3.84 -0.17 0.00 5.21 0.00 -1.26 -3.04 120.51 125.09 2yr3 n ALA 61 Ca 0.04 0.08 0.00 0.00 0.00 0.00 0.00 53.44 53.56 2yr3 n ALA 61 Cb 0.38 -1.07 0.00 0.00 0.00 0.00 0.00 19.45 18.77 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 2.28 3.56 0.00 0.00 -1.26 -4.92 105.19 103.42 2yr3 n GLY 62 Ca -0.08 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.63 2yr3 n GLY 62 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2yr3 s VAL 63 N -2.39 3.50 0.14 1.61 0.11 -1.17 -1.63 120.40 120.57 2yr3 s VAL 63 Ca 0.00 -0.30 -0.30 0.00 -2.93 0.00 0.00 61.98 58.45 2yr3 s VAL 63 Cb 0.00 -4.15 -0.07 0.00 -1.53 0.00 0.00 36.38 30.63 2yr3 s VAL 63 CO 0.00 -1.09 1.13 0.00 -3.33 0.00 0.00 175.10 171.81 2yr3 s ALA 64 N 9.16 3.37 -0.02 1.54 0.00 -0.75 -2.33 121.76 132.74 2yr3 s ALA 64 Ca 0.66 0.82 0.00 0.00 0.00 0.00 0.00 51.96 53.44 2yr3 s ALA 64 Cb -0.07 -3.38 0.02 0.00 0.00 0.00 0.00 23.12 19.69 2yr3 s ALA 64 CO 0.02 -0.28 -0.00 -1.21 0.00 0.00 0.00 175.76 174.29 2yr3 s GLU 65 N 0.05 0.20 -0.38 0.00 2.02 -1.10 -1.53 118.70 117.95 2yr3 s GLU 65 Ca 0.52 0.04 -0.04 0.00 0.02 0.00 0.00 54.97 55.51 2yr3 s GLU 65 Cb -0.29 -0.33 0.08 0.00 0.10 0.00 0.00 34.13 33.69 2yr3 s GLU 65 CO 0.33 -0.08 0.17 -1.17 0.02 0.00 0.00 175.26 174.53 2yr3 s LEU 66 N 0.64 4.86 -0.27 1.80 2.96 -0.53 -0.58 118.68 127.56 2yr3 s LEU 66 Ca -0.06 -1.67 -0.29 0.00 -0.22 0.00 0.00 54.13 51.89 2yr3 s LEU 66 Cb -0.09 -1.84 0.00 0.00 0.50 0.00 0.00 46.19 44.76 2yr3 s LEU 66 CO -0.01 -0.47 1.24 -1.00 -1.32 0.00 0.00 176.35 174.79 2yr3 s HIS 67 N 1.25 2.84 -0.22 5.38 3.76 -1.26 -1.88 115.29 125.17 2yr3 s HIS 67 Ca 0.03 0.99 0.01 0.00 -0.15 0.00 0.00 55.06 55.95 2yr3 s HIS 67 Cb -0.22 -3.74 0.04 0.00 1.11 0.00 0.00 32.58 29.77 2yr3 s HIS 67 CO -0.02 -1.47 -0.14 0.42 -0.85 0.00 0.00 174.74 172.68 2yr3 s ILE 68 N 3.97 2.23 0.27 0.60 -1.09 -0.85 -4.60 121.20 121.73 2yr3 s ILE 68 Ca 0.53 -1.22 0.06 0.00 -2.23 0.00 0.00 60.65 57.78 2yr3 s ILE 68 Cb -0.17 -2.12 -0.02 0.00 -1.58 0.00 0.00 42.46 38.57 2yr3 s ILE 68 CO 0.19 0.26 0.38 0.00 -1.23 0.00 0.00 174.94 174.54 2yr3 s GLN 69 N 1.22 3.29 -1.30 2.79 -2.07 -1.26 -1.27 119.66 121.06 2yr3 s GLN 69 Ca -0.01 -0.87 -0.05 0.00 -1.82 0.00 0.00 55.36 52.61 2yr3 s GLN 69 Cb -0.16 -2.84 -0.00 0.00 -1.09 0.00 0.00 33.01 28.92 2yr3 s GLN 69 CO -0.09 0.31 0.61 -3.47 -1.32 0.00 0.00 175.29 171.34 2yr3 n ASP 70 N -1.46 -1.96 -4.54 12.60 2.03 -1.20 -4.73 116.55 117.29 2yr3 n ASP 70 Ca -0.06 -0.95 -0.23 0.00 0.52 0.00 0.00 54.79 54.08 2yr3 n ASP 70 Cb 0.57 -3.49 -0.09 0.00 -0.72 0.00 0.00 41.12 37.39 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 -4.28 0.56 -1.79 -1.67 0.00 0.90 -4.71 120.51 109.53 2yr3 n ALA 71 Ca -0.25 -1.11 -0.32 0.00 0.00 0.00 0.00 53.44 51.76 2yr3 n ALA 71 Cb 0.66 -3.07 -0.02 0.00 0.00 0.00 0.00 19.45 17.02 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 11.74 3.55 0.00 0.00 1.43 -1.26 -2.10 118.68 132.03 2yr3 s LEU 72 Ca 1.03 1.63 0.12 0.00 -1.03 0.00 0.00 54.13 55.88 2yr3 s LEU 72 Cb -0.32 -4.51 0.72 0.00 0.03 0.00 0.00 46.19 42.10 2yr3 s LEU 72 CO 0.23 -0.79 1.15 -0.81 0.23 0.00 0.00 176.35 176.36 2yr3 n PRO 73 N -1.82 0.49 -0.05 1.29 -0.04 -1.26 -1.74 135.00 131.86 2yr3 n PRO 73 Ca 0.07 0.00 0.03 0.00 -0.04 0.00 0.00 63.50 63.56 2yr3 n PRO 73 Cb 0.54 -1.39 0.05 0.00 -0.04 0.00 0.00 33.50 32.66 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 -0.89 1.48 -0.08 0.54 0.28 -1.26 -4.57 120.64 116.14 2yr3 n GLU 74 Ca 0.09 -1.33 -0.11 0.00 -0.16 0.00 0.00 57.16 55.65 2yr3 n GLU 74 Cb 0.04 -1.12 -0.15 0.00 1.43 0.00 0.00 31.44 31.65 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 0.12 0.62 -4.43 -1.84 2.03 -0.71 -4.98 116.55 107.36 2yr3 n ASP 75 Ca 0.04 0.11 -0.40 0.00 0.52 0.00 0.00 54.79 55.07 2yr3 n ASP 75 Cb 0.24 0.42 0.02 0.00 -0.72 0.00 0.00 41.12 41.08 2yr3 n ASP 75 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2yr3 n HIS 76 N -2.94 -0.95 0.00 -0.67 1.44 -1.25 -4.86 115.22 105.98 2yr3 n HIS 76 Ca -0.30 0.51 0.00 0.00 -2.01 0.00 0.00 57.72 55.92 2yr3 n HIS 76 Cb 1.10 -1.93 0.00 0.00 0.12 0.00 0.00 29.99 29.28 2yr3 n HIS 76 CO 0.00 0.00 0.00 0.41 -2.81 0.00 0.00 176.34 173.94 2yr3 n GLY 77 N 1.90 -0.66 2.80 -1.39 0.00 -1.25 -5.03 105.19 101.56 2yr3 n GLY 77 Ca 0.11 0.12 -0.30 0.00 0.00 0.00 0.00 46.02 45.95 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 -1.19 1.14 -0.39 2.61 2.01 -1.26 -3.11 115.64 115.44 2yr3 s THR 78 Ca 0.00 -1.48 -0.25 0.00 0.31 0.00 0.00 61.69 60.27 2yr3 s THR 78 Cb 0.00 -1.80 0.02 0.00 0.01 0.00 0.00 72.50 70.72 2yr3 s THR 78 CO 0.00 -0.58 0.88 -0.31 -0.69 0.00 0.00 174.62 173.91 2yr3 s TYR 79 N 1.50 3.04 -0.35 4.92 1.51 -1.13 -2.22 117.35 124.62 2yr3 s TYR 79 Ca 0.08 0.58 -0.04 0.00 -1.01 0.00 0.00 57.07 56.68 2yr3 s TYR 79 Cb -0.18 -3.66 0.06 0.00 -0.11 0.00 0.00 41.96 38.07 2yr3 s TYR 79 CO -0.20 -0.88 0.10 0.99 -1.11 0.00 0.00 175.55 174.45 2yr3 s THR 80 N 3.43 3.45 -0.39 -0.71 2.01 -0.65 -2.67 115.64 120.11 2yr3 s THR 80 Ca 0.36 -1.42 -0.26 0.00 0.31 0.00 0.00 61.69 60.67 2yr3 s THR 80 Cb -0.12 -3.05 0.02 0.00 0.01 0.00 0.00 72.50 69.36 2yr3 s THR 80 CO 0.20 -0.28 0.95 0.00 -0.69 0.00 0.00 174.62 174.80 2yr3 s LEU 82 N 3.62 4.17 -0.28 0.00 2.96 -0.84 -2.45 118.68 125.86 2yr3 s LEU 82 Ca 0.39 0.45 -0.01 0.00 -0.22 0.00 0.00 54.13 54.74 2yr3 s LEU 82 Cb -0.11 -2.41 0.09 0.00 0.50 0.00 0.00 46.19 44.25 2yr3 s LEU 82 CO 0.21 -0.01 0.07 0.00 -1.32 0.00 0.00 176.35 175.30 2yr3 s ALA 83 N 1.05 1.47 0.00 5.97 0.00 0.16 -2.79 121.76 127.61 2yr3 s ALA 83 Ca 0.17 -1.45 0.04 0.00 0.00 0.00 0.00 51.96 50.71 2yr3 s ALA 83 Cb -0.14 -1.52 -0.01 0.00 0.00 0.00 0.00 23.12 21.45 2yr3 s ALA 83 CO 0.06 -1.53 -0.11 -1.83 0.00 0.00 0.00 175.76 172.35 2yr3 s GLU 84 N 1.65 0.87 0.21 0.00 -1.05 -1.25 -1.25 118.70 117.88 2yr3 s GLU 84 Ca 0.06 -0.48 0.01 0.00 -0.15 0.00 0.00 54.97 54.42 2yr3 s GLU 84 Cb -0.17 -0.84 -0.01 0.00 -0.44 0.00 0.00 34.13 32.67 2yr3 s GLU 84 CO -0.20 0.22 0.05 0.27 0.95 0.00 0.00 175.26 176.55 2yr3 n ASN 85 N 2.57 1.55 0.00 0.83 0.23 -0.48 -2.36 115.26 117.60 2yr3 n ASN 85 Ca -0.15 -2.04 0.05 0.00 -0.53 0.00 0.00 54.58 51.92 2yr3 n ASN 85 Cb 0.56 0.40 0.29 0.00 -2.08 0.00 0.00 39.78 38.94 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 -2.13 1.75 -0.60 -2.53 0.00 -1.26 -3.82 120.51 111.92 2yr3 n ALA 86 Ca -0.08 -0.06 0.00 0.00 0.00 0.00 0.00 53.44 53.30 2yr3 n ALA 86 Cb 0.29 -1.18 0.00 0.00 0.00 0.00 0.00 19.45 18.57 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 -1.18 0.00 0.00 0.00 4.32 -1.26 -5.11 117.00 113.77 2yr3 n LEU 87 Ca 0.06 0.00 0.00 0.00 -0.02 0.00 0.00 56.01 56.05 2yr3 n LEU 87 Cb 0.07 -0.16 0.00 0.00 -1.62 0.00 0.00 43.42 41.71 2yr3 n LEU 87 CO 0.07 -0.20 0.00 0.61 -1.22 0.00 0.00 177.39 176.65 2yr3 n GLY 88 N 2.44 6.60 3.64 -0.72 0.00 -1.25 -5.01 105.19 110.89 2yr3 n GLY 88 Ca 0.00 -2.08 -0.09 0.00 0.00 0.00 0.00 46.02 43.85 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 0.18 0.74 0.03 1.61 -2.07 -1.26 -1.39 119.66 117.50 2yr3 s GLN 89 Ca 0.00 1.18 -0.05 0.00 -1.82 0.00 0.00 55.36 54.67 2yr3 s GLN 89 Cb 0.00 0.20 -0.01 0.00 -1.09 0.00 0.00 33.01 32.11 2yr3 s GLN 89 CO 0.00 -0.14 0.09 0.14 -1.32 0.00 0.00 175.29 174.06 2yr3 s VAL 90 N 1.36 0.13 -0.14 3.63 -7.23 -0.38 -4.98 120.40 112.79 2yr3 s VAL 90 Ca -0.08 -1.04 -0.09 0.00 -1.81 0.00 0.00 61.98 58.96 2yr3 s VAL 90 Cb -0.05 -0.80 0.05 0.00 0.56 0.00 0.00 36.38 36.14 2yr3 s VAL 90 CO -0.15 -0.57 0.35 -0.55 -0.31 0.00 0.00 175.10 173.86 2yr3 s SER 91 N -1.99 -0.41 0.15 4.85 0.15 -1.26 -0.67 113.70 114.52 2yr3 s SER 91 Ca -0.07 0.74 0.11 0.00 0.70 0.00 0.00 55.95 57.43 2yr3 s SER 91 Cb -0.02 0.67 -0.04 0.00 -1.71 0.00 0.00 66.02 64.91 2yr3 s SER 91 CO -0.04 -0.16 -0.25 0.00 1.20 0.00 0.00 173.24 173.99 2yr3 s SER 93 N -2.32 1.74 0.10 0.00 0.15 -1.26 -1.50 113.70 110.61 2yr3 s SER 93 Ca 0.16 -0.61 -0.09 0.00 0.70 0.00 0.00 55.95 56.10 2yr3 s SER 93 Cb -0.09 -0.06 -0.00 0.00 -1.71 0.00 0.00 66.02 64.16 2yr3 s SER 93 CO 0.07 -0.06 0.22 0.00 1.20 0.00 0.00 173.24 174.67 2yr3 s ALA 94 N -1.25 -0.22 -0.10 5.45 0.00 -1.09 -4.86 121.76 119.70 2yr3 s ALA 94 Ca -0.01 -0.64 -0.01 0.00 0.00 0.00 0.00 51.96 51.29 2yr3 s ALA 94 Cb -0.10 0.56 -0.03 0.00 0.00 0.00 0.00 23.12 23.55 2yr3 s ALA 94 CO 0.02 -0.54 -0.04 -0.46 0.00 0.00 0.00 175.76 174.75 2yr3 s TRP 95 N -3.88 3.03 0.00 0.00 -0.11 -1.26 -2.83 118.94 113.89 2yr3 s TRP 95 Ca 0.07 -0.01 0.05 0.00 1.22 0.00 0.00 56.10 57.44 2yr3 s TRP 95 Cb 0.04 -1.80 -0.02 0.00 -1.50 0.00 0.00 33.47 30.20 2yr3 s TRP 95 CO -0.09 0.28 -0.17 0.08 -4.62 0.00 0.00 176.95 172.43 2yr3 s VAL 96 N -0.52 1.35 -0.04 5.86 1.01 -1.18 -3.95 120.40 122.94 2yr3 s VAL 96 Ca 0.08 -0.82 0.07 0.00 0.00 0.00 0.00 61.98 61.31 2yr3 s VAL 96 Cb -0.12 -1.14 -0.02 0.00 0.00 0.00 0.00 36.38 35.11 2yr3 s VAL 96 CO 0.02 0.31 -0.25 0.42 0.00 0.00 0.00 175.10 175.60 2yr3 s THR 97 N -0.51 2.00 -0.29 3.92 -4.23 -0.95 -3.87 115.64 111.71 2yr3 s THR 97 Ca 0.06 -1.06 0.01 0.00 -1.18 0.00 0.00 61.69 59.52 2yr3 s THR 97 Cb -0.07 -1.67 0.09 0.00 1.34 0.00 0.00 72.50 72.19 2yr3 s THR 97 CO -0.00 0.56 0.04 -0.69 -0.54 0.00 0.00 174.62 173.99 2yr3 s VAL 98 N -0.40 1.38 -2.00 2.29 1.01 -1.26 -1.79 120.40 119.63 2yr3 s VAL 98 Ca 0.04 -1.53 0.03 0.00 0.00 0.00 0.00 61.98 60.51 2yr3 s VAL 98 Cb -0.11 -1.91 0.07 0.00 0.00 0.00 0.00 36.38 34.43 2yr3 s VAL 98 CO 0.01 -0.47 0.64 1.41 0.00 0.00 0.00 175.10 176.69