#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 -4.45 -0.07 1.61 7.64 -1.26 -4.89 113.62 112.20 2yr3 n SER 2 Ca 0.00 -0.72 -0.10 0.00 1.01 0.00 0.00 58.87 59.05 2yr3 n SER 2 Cb 0.00 -4.24 -0.04 0.00 -1.01 0.00 0.00 64.21 58.92 2yr3 n SER 2 CO 0.00 0.00 0.00 0.77 -3.01 0.00 0.00 175.04 172.80 2yr3 h SER 3 N -2.19 0.34 -4.24 6.43 4.64 -2.12 -3.49 113.55 112.91 2yr3 h SER 3 Ca -0.58 -0.18 0.00 0.00 -0.47 0.00 0.00 61.79 60.56 2yr3 h SER 3 Cb 1.37 -0.09 0.00 0.00 -0.31 0.00 0.00 62.40 63.37 2yr3 h SER 3 CO 0.62 0.43 0.00 0.61 -0.87 0.00 0.00 176.83 177.62 2yr3 n GLY 4 N -0.68 0.97 3.05 -0.77 0.00 -1.26 -5.04 105.19 101.46 2yr3 n GLY 4 Ca -0.03 -2.04 -0.32 0.00 0.00 0.00 0.00 46.02 43.63 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 -0.52 4.86 -0.50 1.61 0.01 -1.26 -5.06 113.70 112.85 2yr3 s SER 5 Ca 0.00 -2.06 -0.32 0.00 1.31 0.00 0.00 55.95 54.88 2yr3 s SER 5 Cb 0.00 -1.67 -0.12 0.00 0.21 0.00 0.00 66.02 64.44 2yr3 s SER 5 CO 0.00 -0.40 2.34 -1.20 0.41 0.00 0.00 173.24 174.39 2yr3 n SER 6 N 4.35 1.87 -0.26 2.44 7.64 -1.26 -3.51 113.62 124.89 2yr3 n SER 6 Ca 0.01 0.13 0.00 0.00 1.01 0.00 0.00 58.87 60.02 2yr3 n SER 6 Cb 0.42 -1.29 0.00 0.00 -1.01 0.00 0.00 64.21 62.33 2yr3 n SER 6 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2yr3 n GLY 7 N 6.38 0.49 3.18 0.23 0.00 -1.26 -5.14 105.19 109.08 2yr3 n GLY 7 Ca 0.44 -0.57 -0.17 0.00 0.00 0.00 0.00 46.02 45.72 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 -1.18 0.86 0.60 1.61 0.00 -1.23 -5.15 119.30 114.80 2yr3 s MET 8 Ca 0.00 -1.06 -0.08 0.00 0.00 0.00 0.00 55.69 54.54 2yr3 s MET 8 Cb 0.00 -0.75 -0.02 0.00 0.00 0.00 0.00 34.83 34.06 2yr3 s MET 8 CO 0.00 0.15 0.95 -1.21 0.00 0.00 0.00 175.02 174.91 2yr3 s GLU 9 N -2.21 3.27 0.23 3.16 2.02 -1.26 -5.04 118.70 118.87 2yr3 s GLU 9 Ca 0.02 0.38 0.01 0.00 0.02 0.00 0.00 54.97 55.39 2yr3 s GLU 9 Cb -0.07 -2.19 -0.05 0.00 0.10 0.00 0.00 34.13 31.93 2yr3 s GLU 9 CO 0.02 -0.61 0.09 0.14 0.02 0.00 0.00 175.26 174.92 2yr3 s VAL 10 N -3.07 0.44 0.36 2.63 -7.23 -0.39 -4.97 120.40 108.17 2yr3 s VAL 10 Ca 0.53 -1.99 -0.09 0.00 -1.81 0.00 0.00 61.98 58.62 2yr3 s VAL 10 Cb -0.11 -2.49 -0.06 0.00 0.56 0.00 0.00 36.38 34.28 2yr3 s VAL 10 CO 0.49 -0.10 0.69 0.00 -0.31 0.00 0.00 175.10 175.87 2yr3 s ALA 11 N -3.84 3.43 0.63 1.32 0.00 -1.26 -2.54 121.76 119.51 2yr3 s ALA 11 Ca 0.35 -0.29 -0.16 0.00 0.00 0.00 0.00 51.96 51.86 2yr3 s ALA 11 Cb 0.07 -2.58 -0.01 0.00 0.00 0.00 0.00 23.12 20.60 2yr3 s ALA 11 CO 0.11 0.11 1.11 -1.25 0.00 0.00 0.00 175.76 175.85 2yr3 s PRO 12 N -3.65 2.91 -0.17 0.00 0.04 -1.26 -4.24 135.00 128.63 2yr3 s PRO 12 Ca 0.49 1.44 -0.30 0.00 0.04 0.00 0.00 61.00 62.67 2yr3 s PRO 12 Cb -0.10 -1.96 0.14 0.00 0.04 0.00 0.00 34.50 32.61 2yr3 s PRO 12 CO 0.29 -1.17 1.05 -1.54 0.04 0.00 0.00 177.00 175.67 2yr3 s SER 13 N -2.41 -0.32 -0.42 6.66 1.04 -0.55 -4.75 113.70 112.95 2yr3 s SER 13 Ca 0.68 0.34 -0.12 0.00 0.48 0.00 0.00 55.95 57.33 2yr3 s SER 13 Cb -0.21 0.27 0.06 0.00 0.10 0.00 0.00 66.02 66.23 2yr3 s SER 13 CO 0.38 -0.31 0.29 -0.36 0.98 0.00 0.00 173.24 174.22 2yr3 s PHE 14 N -1.17 3.28 0.11 5.02 0.08 -1.26 -0.23 117.98 123.81 2yr3 s PHE 14 Ca 0.00 -1.12 -0.14 0.00 0.12 0.00 0.00 56.93 55.79 2yr3 s PHE 14 Cb -0.01 -2.83 -0.06 0.00 -0.57 0.00 0.00 43.02 39.55 2yr3 s PHE 14 CO -0.00 -0.75 1.46 1.03 -0.10 0.00 0.00 175.22 176.86 2yr3 h SER 15 N 8.53 0.77 -3.04 1.36 0.87 -1.67 -3.41 113.55 116.97 2yr3 h SER 15 Ca -0.25 -0.43 -0.56 0.00 -1.23 0.00 0.00 61.79 59.31 2yr3 h SER 15 Cb 1.10 -0.21 -0.40 0.00 -0.44 0.00 0.00 62.40 62.44 2yr3 h SER 15 CO 0.76 1.04 -0.76 -0.55 -0.53 0.00 0.00 176.83 176.79 2yr3 s SER 16 N -6.50 3.81 0.82 6.23 0.15 -1.08 -4.98 113.70 112.15 2yr3 s SER 16 Ca -0.12 -1.48 -0.11 0.00 0.70 0.00 0.00 55.95 54.94 2yr3 s SER 16 Cb 0.09 -0.68 0.08 0.00 -1.71 0.00 0.00 66.02 63.81 2yr3 s SER 16 CO 0.83 -0.42 1.10 0.68 1.20 0.00 0.00 173.24 176.62 2yr3 s VAL 17 N 1.79 3.05 0.55 4.45 -7.23 -1.26 -2.11 120.40 119.63 2yr3 s VAL 17 Ca 0.09 0.34 -0.20 0.00 -1.81 0.00 0.00 61.98 60.40 2yr3 s VAL 17 Cb -0.17 -2.78 -0.05 0.00 0.56 0.00 0.00 36.38 33.94 2yr3 s VAL 17 CO -0.28 -0.45 1.15 -0.76 -0.31 0.00 0.00 175.10 174.45 2yr3 s LEU 18 N -6.07 3.76 0.27 1.32 1.43 -1.26 -4.91 118.68 113.22 2yr3 s LEU 18 Ca 0.62 2.25 0.06 0.00 -1.03 0.00 0.00 54.13 56.03 2yr3 s LEU 18 Cb -0.18 -4.55 -0.06 0.00 0.03 0.00 0.00 46.19 41.44 2yr3 s LEU 18 CO 0.57 -1.28 -0.06 -0.54 0.23 0.00 0.00 176.35 175.27 2yr3 s LYS 19 N -3.23 1.52 0.43 1.70 -0.14 -1.26 -4.84 119.74 113.93 2yr3 s LYS 19 Ca 0.73 -1.77 -0.14 0.00 -1.36 0.00 0.00 55.97 53.43 2yr3 s LYS 19 Cb -0.26 -1.11 -0.12 0.00 -1.68 0.00 0.00 37.83 34.65 2yr3 s LYS 19 CO 0.29 0.04 -0.14 -3.47 -0.76 0.00 0.00 175.35 171.31 2yr3 n ASP 20 N -0.56 -3.09 -3.62 2.83 -0.08 -1.26 -4.72 116.55 106.06 2yr3 n ASP 20 Ca -0.06 0.50 -0.16 0.00 -1.51 0.00 0.00 54.79 53.57 2yr3 n ASP 20 Cb 0.63 -0.68 -0.07 0.00 2.34 0.00 0.00 41.12 43.34 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 -0.99 0.80 -0.09 0.00 0.00 -1.26 -1.72 121.76 118.50 2yr3 s ALA 22 Ca -0.10 -0.72 -0.20 0.00 0.00 0.00 0.00 51.96 50.94 2yr3 s ALA 22 Cb -0.02 -0.07 0.05 0.00 0.00 0.00 0.00 23.12 23.08 2yr3 s ALA 22 CO 0.07 0.10 0.48 0.54 0.00 0.00 0.00 175.76 176.94 2yr3 s VAL 23 N -0.99 0.02 0.34 0.00 0.11 -0.89 -4.99 120.40 114.00 2yr3 s VAL 23 Ca -0.04 -0.17 -0.16 0.00 -2.93 0.00 0.00 61.98 58.68 2yr3 s VAL 23 Cb -0.08 -0.75 -0.09 0.00 -1.53 0.00 0.00 36.38 33.93 2yr3 s VAL 23 CO 0.01 -0.09 0.77 -0.63 -3.33 0.00 0.00 175.10 171.83 2yr3 s ILE 24 N -0.68 4.62 -0.13 7.04 1.01 -1.26 0.10 121.20 131.91 2yr3 s ILE 24 Ca -0.08 1.05 -0.34 0.00 0.00 0.00 0.00 60.65 61.29 2yr3 s ILE 24 Cb -0.03 -3.62 -0.11 0.00 0.01 0.00 0.00 42.46 38.71 2yr3 s ILE 24 CO 0.04 -0.20 1.94 1.21 0.00 0.00 0.00 174.94 177.94 2yr3 n GLU 25 N -0.38 2.06 0.00 2.79 2.13 -1.26 -0.92 120.64 125.06 2yr3 n GLU 25 Ca 0.04 0.73 0.00 0.00 0.66 0.00 0.00 57.16 58.59 2yr3 n GLU 25 Cb 0.53 -2.67 0.00 0.00 0.27 0.00 0.00 31.44 29.57 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 4.71 2.63 3.12 8.31 0.00 -0.81 -4.95 105.19 118.20 2yr3 n GLY 26 Ca 0.25 -0.28 -0.28 0.00 0.00 0.00 0.00 46.02 45.71 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 0.00 -4.28 -3.78 1.61 1.13 -0.09 -3.33 117.38 108.62 2yr3 n GLN 27 Ca 0.00 -1.32 -0.23 0.00 -1.94 0.00 0.00 57.00 53.51 2yr3 n GLN 27 Cb 0.00 -1.81 -0.17 0.00 0.11 0.00 0.00 30.24 28.37 2yr3 n GLN 27 CO 0.00 0.00 0.00 0.16 -1.44 0.00 0.00 177.06 175.78 2yr3 s ASP 28 N -2.90 1.65 0.09 1.08 1.47 -1.26 -1.53 116.67 115.26 2yr3 s ASP 28 Ca 0.61 -0.11 0.10 0.00 1.18 0.00 0.00 52.55 54.33 2yr3 s ASP 28 Cb -0.11 -0.48 -0.03 0.00 -0.34 0.00 0.00 42.92 41.96 2yr3 s ASP 28 CO 0.51 -0.19 -0.25 0.72 0.68 0.00 0.00 175.17 176.65 2yr3 s PHE 29 N 1.95 2.37 -0.23 2.11 -0.12 -0.83 -4.97 117.98 118.25 2yr3 s PHE 29 Ca 0.05 -0.36 0.02 0.00 -0.05 0.00 0.00 56.93 56.59 2yr3 s PHE 29 Cb -0.12 -1.34 0.05 0.00 -0.63 0.00 0.00 43.02 40.98 2yr3 s PHE 29 CO -0.06 0.26 -0.13 0.08 -0.05 0.00 0.00 175.22 175.32 2yr3 s VAL 30 N -0.96 2.07 -0.51 -2.49 1.01 -1.26 -1.72 120.40 116.54 2yr3 s VAL 30 Ca 0.14 -1.40 -0.28 0.00 0.00 0.00 0.00 61.98 60.43 2yr3 s VAL 30 Cb -0.10 -2.11 0.01 0.00 0.00 0.00 0.00 36.38 34.18 2yr3 s VAL 30 CO 0.05 0.12 1.44 -0.76 0.00 0.00 0.00 175.10 175.95 2yr3 s LEU 31 N 1.18 3.46 -0.15 3.92 1.43 -0.92 -4.82 118.68 122.78 2yr3 s LEU 31 Ca -0.05 0.48 -0.05 0.00 -1.03 0.00 0.00 54.13 53.48 2yr3 s LEU 31 Cb -0.18 -3.20 -0.03 0.00 0.03 0.00 0.00 46.19 42.80 2yr3 s LEU 31 CO -0.07 -1.65 0.02 -1.58 0.23 0.00 0.00 176.35 173.30 2yr3 s GLN 32 N 5.39 3.64 0.30 1.70 0.74 -1.26 -1.84 119.66 128.33 2yr3 s GLN 32 Ca 0.56 -0.41 0.05 0.00 0.05 0.00 0.00 55.36 55.61 2yr3 s GLN 32 Cb -0.12 -3.02 -0.03 0.00 1.10 0.00 0.00 33.01 30.94 2yr3 s GLN 32 CO 0.27 0.37 0.25 0.00 -0.55 0.00 0.00 175.29 175.64 2yr3 s SER 34 N -3.32 3.01 -0.03 0.00 0.15 -0.90 -3.02 113.70 109.59 2yr3 s SER 34 Ca 0.40 -0.57 -0.01 0.00 0.70 0.00 0.00 55.95 56.47 2yr3 s SER 34 Cb 0.03 -1.39 0.03 0.00 -1.71 0.00 0.00 66.02 62.98 2yr3 s SER 34 CO 0.24 0.09 0.06 0.54 1.20 0.00 0.00 173.24 175.37 2yr3 s VAL 35 N 0.72 -0.04 0.38 4.45 0.11 -0.66 -1.63 120.40 123.74 2yr3 s VAL 35 Ca -0.10 0.16 0.08 0.00 -2.93 0.00 0.00 61.98 59.19 2yr3 s VAL 35 Cb -0.16 -0.12 -0.06 0.00 -1.53 0.00 0.00 36.38 34.52 2yr3 s VAL 35 CO 0.01 0.06 0.11 -0.13 -3.33 0.00 0.00 175.10 171.82 2yr3 s ARG 36 N 0.84 2.16 0.00 1.54 0.52 0.68 -4.38 118.95 120.32 2yr3 s ARG 36 Ca -0.07 -1.82 0.00 0.00 -0.52 0.00 0.00 55.73 53.32 2yr3 s ARG 36 Cb -0.09 -1.94 0.00 0.00 0.52 0.00 0.00 34.95 33.43 2yr3 s ARG 36 CO -0.03 -0.01 0.00 0.41 0.02 0.00 0.00 175.30 175.69 2yr3 n GLY 37 N -1.11 3.14 3.62 -3.53 0.00 -1.26 -1.48 105.19 104.57 2yr3 n GLY 37 Ca -0.03 -1.36 -0.03 0.00 0.00 0.00 0.00 46.02 44.61 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 -0.60 0.97 2.61 2.01 -1.05 -4.15 115.64 113.42 2yr3 s THR 38 Ca 0.00 0.00 -0.12 0.00 0.31 0.00 0.00 61.69 61.88 2yr3 s THR 38 Cb 0.00 -1.00 0.17 0.00 0.01 0.00 0.00 72.50 71.68 2yr3 s THR 38 CO 0.00 0.00 1.09 -2.16 -0.69 0.00 0.00 174.62 172.86 2yr3 s PRO 39 N 2.40 0.67 -0.18 4.92 0.04 -1.26 -1.26 135.00 140.33 2yr3 s PRO 39 Ca -0.07 0.61 -0.39 0.00 0.04 0.00 0.00 61.00 61.19 2yr3 s PRO 39 Cb -0.09 -1.76 -0.16 0.00 0.04 0.00 0.00 34.50 32.53 2yr3 s PRO 39 CO -0.19 -2.59 1.63 0.28 0.04 0.00 0.00 177.00 176.17 2yr3 n VAL 40 N -4.09 0.22 -1.50 -0.36 0.31 -1.26 -4.83 118.33 106.82 2yr3 n VAL 40 Ca 0.06 -0.04 -0.32 0.00 -0.01 0.00 0.00 64.34 64.03 2yr3 n VAL 40 Cb 0.57 -1.10 0.07 0.00 -0.91 0.00 0.00 33.84 32.47 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 2.69 2.52 -0.05 5.55 0.04 -1.26 -4.91 135.00 139.58 2yr3 s PRO 41 Ca 0.95 1.28 -0.30 0.00 0.04 0.00 0.00 61.00 62.97 2yr3 s PRO 41 Cb -1.04 -1.92 -0.04 0.00 0.04 0.00 0.00 34.50 31.53 2yr3 s PRO 41 CO 0.61 -1.45 1.38 1.03 0.04 0.00 0.00 177.00 178.61 2yr3 s ARG 42 N -4.50 4.27 -0.46 4.56 3.00 -0.46 -4.77 118.95 120.60 2yr3 s ARG 42 Ca 0.64 1.90 -0.19 0.00 0.00 0.00 0.00 55.73 58.08 2yr3 s ARG 42 Cb -0.19 -3.67 0.04 0.00 0.00 0.00 0.00 34.95 31.12 2yr3 s ARG 42 CO 0.49 -0.63 0.58 0.42 0.00 0.00 0.00 175.30 176.16 2yr3 s ILE 43 N 2.85 4.91 -0.08 1.52 -1.09 -1.26 -3.66 121.20 124.41 2yr3 s ILE 43 Ca 0.62 -0.24 -0.01 0.00 -2.23 0.00 0.00 60.65 58.80 2yr3 s ILE 43 Cb -0.29 -4.20 0.03 0.00 -1.58 0.00 0.00 42.46 36.42 2yr3 s ILE 43 CO 0.24 -0.63 -0.03 -0.89 -1.23 0.00 0.00 174.94 172.40 2yr3 s THR 44 N 2.57 0.61 -0.20 2.92 2.01 -1.10 -4.99 115.64 117.45 2yr3 s THR 44 Ca 0.17 -0.05 -0.10 0.00 0.31 0.00 0.00 61.69 62.02 2yr3 s THR 44 Cb -0.17 -0.70 -0.05 0.00 0.01 0.00 0.00 72.50 71.59 2yr3 s THR 44 CO 0.15 0.29 0.15 0.26 -0.69 0.00 0.00 174.62 174.77 2yr3 s TRP 45 N 1.72 3.40 -0.09 4.92 0.52 -1.26 -1.18 118.94 126.97 2yr3 s TRP 45 Ca 0.02 0.33 0.04 0.00 0.02 0.00 0.00 56.10 56.51 2yr3 s TRP 45 Cb -0.13 -2.19 -0.00 0.00 -1.15 0.00 0.00 33.47 30.00 2yr3 s TRP 45 CO -0.05 0.25 -0.23 -0.51 0.02 0.00 0.00 176.95 176.42 2yr3 s LEU 46 N 0.49 2.04 -0.07 2.99 1.02 0.39 -2.42 118.68 123.13 2yr3 s LEU 46 Ca 0.08 -0.52 -0.02 0.00 0.02 0.00 0.00 54.13 53.69 2yr3 s LEU 46 Cb -0.12 -1.34 -0.04 0.00 0.02 0.00 0.00 46.19 44.72 2yr3 s LEU 46 CO -0.01 0.17 0.05 -0.22 0.02 0.00 0.00 176.35 176.37 2yr3 s LEU 47 N 0.24 3.84 -0.08 1.79 2.96 0.21 -0.64 118.68 127.00 2yr3 s LEU 47 Ca -0.15 0.21 0.00 0.00 -0.22 0.00 0.00 54.13 53.97 2yr3 s LEU 47 Cb -0.17 -2.01 0.00 0.00 0.50 0.00 0.00 46.19 44.51 2yr3 s LEU 47 CO 0.07 0.35 0.00 -0.46 -1.32 0.00 0.00 176.35 174.99 2yr3 n ASN 48 N 1.80 -0.99 -0.33 3.68 0.23 -0.95 0.18 115.26 118.88 2yr3 n ASN 48 Ca -0.17 0.38 0.00 0.00 -0.53 0.00 0.00 54.58 54.26 2yr3 n ASN 48 Cb 0.54 -1.06 0.00 0.00 -2.08 0.00 0.00 39.78 37.18 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 -0.41 0.85 3.04 4.83 0.00 -1.26 -5.03 105.19 107.21 2yr3 n GLY 49 Ca -0.01 -0.66 -0.13 0.00 0.00 0.00 0.00 46.02 45.22 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 -4.27 0.19 0.02 1.61 -0.21 0.48 -5.12 119.66 112.36 2yr3 s GLN 50 Ca 0.00 0.26 -0.30 0.00 0.02 0.00 0.00 55.36 55.34 2yr3 s GLN 50 Cb 0.00 0.07 -0.06 0.00 1.00 0.00 0.00 33.01 34.01 2yr3 s GLN 50 CO 0.00 -0.04 1.43 -1.25 -2.12 0.00 0.00 175.29 173.31 2yr3 s PRO 51 N 0.23 4.28 -0.19 2.91 0.04 -1.26 0.63 135.00 141.63 2yr3 s PRO 51 Ca -0.01 2.02 -0.25 0.00 0.04 0.00 0.00 61.00 62.79 2yr3 s PRO 51 Cb -0.02 -3.55 -0.01 0.00 0.04 0.00 0.00 34.50 30.96 2yr3 s PRO 51 CO -0.01 -0.58 0.84 0.42 0.04 0.00 0.00 177.00 177.72 2yr3 s ILE 52 N 2.31 4.86 -0.14 0.56 1.01 -1.01 -4.91 121.20 123.87 2yr3 s ILE 52 Ca 0.65 1.64 -0.21 0.00 0.00 0.00 0.00 60.65 62.73 2yr3 s ILE 52 Cb -0.33 -4.14 -0.19 0.00 0.01 0.00 0.00 42.46 37.81 2yr3 s ILE 52 CO 0.28 -0.01 0.52 1.56 0.00 0.00 0.00 174.94 177.29 2yr3 h GLN 53 N 7.42 0.00 -1.83 2.79 4.20 -1.94 -3.33 115.11 122.42 2yr3 h GLN 53 Ca -0.27 0.00 -0.14 0.00 0.06 0.00 0.00 58.65 58.30 2yr3 h GLN 53 Cb 1.12 0.00 -0.06 0.00 0.30 0.00 0.00 27.48 28.84 2yr3 h GLN 53 CO 0.85 0.74 0.14 2.48 -0.67 0.00 0.00 178.83 182.37 2yr3 n TYR 54 N -4.64 0.59 -2.97 2.96 4.11 -1.26 -4.81 117.16 111.14 2yr3 n TYR 54 Ca -0.09 -1.40 -0.44 0.00 -0.00 0.00 0.00 57.90 55.97 2yr3 n TYR 54 Cb 0.38 -0.75 -0.03 0.00 -0.00 0.00 0.00 39.34 38.94 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 -0.64 3.32 -1.31 -3.48 0.00 -1.25 -4.96 121.76 113.44 2yr3 s ALA 55 Ca 0.16 -2.32 -0.18 0.00 0.00 0.00 0.00 51.96 49.63 2yr3 s ALA 55 Cb 0.11 -3.82 0.04 0.00 0.00 0.00 0.00 23.12 19.46 2yr3 s ALA 55 CO -0.01 -2.71 1.86 0.54 0.00 0.00 0.00 175.76 175.44 2yr3 n ARG 56 N 6.80 2.94 -4.03 0.00 1.74 -1.26 -4.94 116.66 117.90 2yr3 n ARG 56 Ca 0.05 -3.03 -0.29 0.00 -0.77 0.00 0.00 57.85 53.80 2yr3 n ARG 56 Cb 0.46 -3.46 -0.06 0.00 -1.02 0.00 0.00 32.46 28.38 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 4.26 5.70 -0.09 0.55 0.15 -1.26 -2.50 113.70 120.50 2yr3 s SER 57 Ca 0.54 0.02 -0.04 0.00 0.70 0.00 0.00 55.95 57.17 2yr3 s SER 57 Cb 0.06 -1.57 0.05 0.00 -1.71 0.00 0.00 66.02 62.85 2yr3 s SER 57 CO 0.05 0.14 0.19 0.42 1.20 0.00 0.00 173.24 175.25 2yr3 s THR 58 N -1.51 -0.23 -0.25 6.45 -4.23 0.59 -4.97 115.64 111.49 2yr3 s THR 58 Ca 0.31 0.28 -0.06 0.00 -1.18 0.00 0.00 61.69 61.04 2yr3 s THR 58 Cb -0.12 -0.33 -0.02 0.00 1.34 0.00 0.00 72.50 73.37 2yr3 s THR 58 CO 0.24 0.12 0.04 0.00 -0.54 0.00 0.00 174.62 174.47 2yr3 s GLU 60 N 1.56 1.64 -1.47 0.00 2.02 -0.96 -4.79 118.70 116.69 2yr3 s GLU 60 Ca 0.06 -0.35 -0.09 0.00 0.02 0.00 0.00 54.97 54.60 2yr3 s GLU 60 Cb -0.15 -1.48 0.06 0.00 0.10 0.00 0.00 34.13 32.66 2yr3 s GLU 60 CO 0.01 -0.09 0.85 0.00 0.02 0.00 0.00 175.26 176.06 2yr3 n ALA 61 N 4.25 -1.54 -2.09 5.21 0.00 -1.26 -0.83 120.51 124.26 2yr3 n ALA 61 Ca -0.19 0.05 -0.10 0.00 0.00 0.00 0.00 53.44 53.20 2yr3 n ALA 61 Cb 0.51 -3.50 -0.01 0.00 0.00 0.00 0.00 19.45 16.45 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 0.10 2.90 0.00 0.00 -1.26 -4.98 105.19 100.27 2yr3 n GLY 62 Ca -0.08 -0.48 -0.30 0.00 0.00 0.00 0.00 46.02 45.17 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 -2.49 2.42 0.02 1.61 1.01 -0.01 -1.65 120.40 121.32 2yr3 s VAL 63 Ca 0.00 -3.35 -0.30 0.00 0.00 0.00 0.00 61.98 58.32 2yr3 s VAL 63 Cb 0.00 -2.66 -0.05 0.00 0.00 0.00 0.00 36.38 33.66 2yr3 s VAL 63 CO 0.00 -0.86 1.27 0.00 0.00 0.00 0.00 175.10 175.51 2yr3 s ALA 64 N -0.38 3.49 0.03 5.51 0.00 -1.17 -2.26 121.76 126.98 2yr3 s ALA 64 Ca 0.19 0.81 0.03 0.00 0.00 0.00 0.00 51.96 52.99 2yr3 s ALA 64 Cb -0.22 -3.51 -0.02 0.00 0.00 0.00 0.00 23.12 19.37 2yr3 s ALA 64 CO -0.03 -0.67 -0.09 -1.21 0.00 0.00 0.00 175.76 173.77 2yr3 s GLU 65 N 1.74 0.59 -0.29 0.00 2.02 -0.60 -1.39 118.70 120.78 2yr3 s GLU 65 Ca 0.60 -0.63 -0.01 0.00 0.02 0.00 0.00 54.97 54.95 2yr3 s GLU 65 Cb -0.29 -0.47 0.09 0.00 0.10 0.00 0.00 34.13 33.56 2yr3 s GLU 65 CO 0.26 0.11 0.08 -1.17 0.02 0.00 0.00 175.26 174.56 2yr3 s LEU 66 N -1.14 2.09 -0.40 1.80 2.96 -0.76 -0.30 118.68 122.92 2yr3 s LEU 66 Ca -0.04 -1.48 -0.29 0.00 -0.22 0.00 0.00 54.13 52.09 2yr3 s LEU 66 Cb -0.08 -0.84 0.02 0.00 0.50 0.00 0.00 46.19 45.80 2yr3 s LEU 66 CO 0.01 -0.39 1.11 -1.00 -1.32 0.00 0.00 176.35 174.76 2yr3 s HIS 67 N 1.64 2.97 -0.24 5.38 3.76 -1.04 -2.17 115.29 125.59 2yr3 s HIS 67 Ca 0.07 0.95 0.00 0.00 -0.15 0.00 0.00 55.06 55.93 2yr3 s HIS 67 Cb -0.17 -4.07 0.04 0.00 1.11 0.00 0.00 32.58 29.48 2yr3 s HIS 67 CO -0.21 -1.04 -0.09 0.42 -0.85 0.00 0.00 174.74 172.96 2yr3 s ILE 68 N 4.07 2.54 0.18 0.60 -1.09 -0.70 -4.49 121.20 122.30 2yr3 s ILE 68 Ca 0.47 -1.22 0.04 0.00 -2.23 0.00 0.00 60.65 57.71 2yr3 s ILE 68 Cb -0.10 -2.32 -0.04 0.00 -1.58 0.00 0.00 42.46 38.42 2yr3 s ILE 68 CO 0.24 0.17 0.23 0.00 -1.23 0.00 0.00 174.94 174.35 2yr3 s GLN 69 N 1.25 3.20 -1.13 2.79 0.00 -1.26 -1.97 119.66 122.53 2yr3 s GLN 69 Ca -0.02 -0.76 -0.03 0.00 -0.00 0.00 0.00 55.36 54.55 2yr3 s GLN 69 Cb -0.17 -2.80 0.00 0.00 0.00 0.00 0.00 33.01 30.04 2yr3 s GLN 69 CO -0.06 0.48 0.96 -0.25 0.00 0.00 0.00 175.29 176.43 2yr3 n ASP 70 N -0.67 -3.38 -4.52 12.60 8.00 -1.03 -4.79 116.55 122.76 2yr3 n ASP 70 Ca -0.08 -0.54 -0.39 0.00 0.71 0.00 0.00 54.79 54.49 2yr3 n ASP 70 Cb 0.55 -4.66 -0.09 0.00 -0.02 0.00 0.00 41.12 36.90 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 -4.15 0.54 -2.25 2.24 0.00 -0.58 -4.61 120.51 111.70 2yr3 n ALA 71 Ca -0.17 -0.56 -0.29 0.00 0.00 0.00 0.00 53.44 52.41 2yr3 n ALA 71 Cb 0.62 -2.70 -0.03 0.00 0.00 0.00 0.00 19.45 17.34 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 10.37 3.82 0.19 0.00 1.43 -1.26 -1.92 118.68 131.31 2yr3 s LEU 72 Ca 1.18 1.03 0.21 0.00 -1.03 0.00 0.00 54.13 55.52 2yr3 s LEU 72 Cb -0.76 -3.92 0.89 0.00 0.03 0.00 0.00 46.19 42.43 2yr3 s LEU 72 CO 0.39 -0.41 1.65 -0.81 0.23 0.00 0.00 176.35 177.40 2yr3 n PRO 73 N -1.44 0.14 -0.02 1.29 -0.04 -1.26 -1.94 135.00 131.73 2yr3 n PRO 73 Ca 0.01 0.38 0.12 0.00 -0.04 0.00 0.00 63.50 63.98 2yr3 n PRO 73 Cb 0.54 -1.78 0.14 0.00 -0.04 0.00 0.00 33.50 32.37 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 -2.05 2.30 0.01 0.54 0.28 -1.26 -4.09 120.64 116.37 2yr3 n GLU 74 Ca 0.02 -1.90 0.11 0.00 -0.16 0.00 0.00 57.16 55.23 2yr3 n GLU 74 Cb 0.21 -1.47 -0.10 0.00 1.43 0.00 0.00 31.44 31.51 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 1.28 0.40 -4.77 -1.84 8.00 -0.82 -4.95 116.55 113.86 2yr3 n ASP 75 Ca 0.15 -0.17 -0.41 0.00 0.71 0.00 0.00 54.79 55.07 2yr3 n ASP 75 Cb 0.58 1.39 -0.03 0.00 -0.02 0.00 0.00 41.12 43.05 2yr3 n ASP 75 CO 0.00 0.00 0.00 -1.38 -0.39 0.00 0.00 177.20 175.43 2yr3 s HIS 76 N -3.35 3.19 0.00 1.24 -3.43 -1.24 -4.86 115.29 106.85 2yr3 s HIS 76 Ca -0.02 1.48 0.00 0.00 -0.80 0.00 0.00 55.06 55.72 2yr3 s HIS 76 Cb 0.14 -3.57 0.00 0.00 -1.43 0.00 0.00 32.58 27.71 2yr3 s HIS 76 CO 0.87 -1.51 0.00 0.41 -2.00 0.00 0.00 174.74 172.50 2yr3 n GLY 77 N 0.95 -0.15 2.76 -1.38 0.00 -1.25 -5.01 105.19 101.10 2yr3 n GLY 77 Ca -0.00 0.52 -0.29 0.00 0.00 0.00 0.00 46.02 46.25 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 0.82 0.19 2.61 2.01 -1.26 -3.77 115.64 116.24 2yr3 s THR 78 Ca 0.00 -1.08 -0.27 0.00 0.31 0.00 0.00 61.69 60.64 2yr3 s THR 78 Cb 0.00 -1.46 -0.08 0.00 0.01 0.00 0.00 72.50 70.97 2yr3 s THR 78 CO 0.00 -0.45 0.84 -0.31 -0.69 0.00 0.00 174.62 174.01 2yr3 s TYR 79 N 1.68 3.94 -0.13 4.92 2.02 -1.09 -2.23 117.35 126.46 2yr3 s TYR 79 Ca 0.04 1.75 -0.02 0.00 -0.37 0.00 0.00 57.07 58.47 2yr3 s TYR 79 Cb -0.17 -2.85 0.04 0.00 -0.40 0.00 0.00 41.96 38.57 2yr3 s TYR 79 CO -0.17 0.49 0.02 0.99 -1.57 0.00 0.00 175.55 175.30 2yr3 s THR 80 N -1.13 0.44 -0.45 -0.71 2.01 0.19 0.18 115.64 116.17 2yr3 s THR 80 Ca 0.38 -0.18 -0.14 0.00 0.31 0.00 0.00 61.69 62.06 2yr3 s THR 80 Cb -0.24 -0.75 0.06 0.00 0.01 0.00 0.00 72.50 71.57 2yr3 s THR 80 CO 0.29 0.05 0.35 0.00 -0.69 0.00 0.00 174.62 174.62 2yr3 s LEU 82 N 1.62 4.50 -0.23 0.00 2.96 -0.32 -2.42 118.68 124.79 2yr3 s LEU 82 Ca 0.04 1.21 -0.04 0.00 -0.22 0.00 0.00 54.13 55.12 2yr3 s LEU 82 Cb -0.23 -2.86 0.09 0.00 0.50 0.00 0.00 46.19 43.69 2yr3 s LEU 82 CO 0.07 0.25 0.14 0.00 -1.32 0.00 0.00 176.35 175.49 2yr3 s ALA 83 N -0.95 0.34 0.12 5.97 0.00 0.64 -2.71 121.76 125.17 2yr3 s ALA 83 Ca 0.29 -0.55 0.04 0.00 0.00 0.00 0.00 51.96 51.74 2yr3 s ALA 83 Cb -0.19 -1.28 -0.04 0.00 0.00 0.00 0.00 23.12 21.61 2yr3 s ALA 83 CO 0.18 -1.41 -0.10 -1.83 0.00 0.00 0.00 175.76 172.60 2yr3 s GLU 84 N 2.17 0.96 0.18 0.00 -1.05 -1.25 -1.01 118.70 118.69 2yr3 s GLU 84 Ca 0.06 -1.35 -0.01 0.00 -0.15 0.00 0.00 54.97 53.53 2yr3 s GLU 84 Cb -0.16 -0.52 0.00 0.00 -0.44 0.00 0.00 34.13 33.01 2yr3 s GLU 84 CO -0.23 0.06 0.25 0.27 0.95 0.00 0.00 175.26 176.57 2yr3 n ASN 85 N 0.05 -0.70 0.24 0.83 0.23 0.41 -1.35 115.26 114.98 2yr3 n ASN 85 Ca -0.12 -2.00 0.16 0.00 -0.53 0.00 0.00 54.58 52.09 2yr3 n ASN 85 Cb 0.60 1.31 0.84 0.00 -2.08 0.00 0.00 39.78 40.45 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 1.74 1.00 -1.46 -2.53 0.00 -1.90 -3.28 119.26 112.82 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 0.19 0.00 0.00 1.28 0.00 0.00 0.00 179.25 180.72 2yr3 n LEU 87 N -2.67 0.83 0.00 0.00 7.99 -1.26 -5.08 117.00 116.82 2yr3 n LEU 87 Ca -0.01 0.15 0.00 0.00 -0.01 0.00 0.00 56.01 56.13 2yr3 n LEU 87 Cb 0.10 -0.26 0.00 0.00 -0.11 0.00 0.00 43.42 43.15 2yr3 n LEU 87 CO 0.17 -0.26 0.00 0.61 -1.51 0.00 0.00 177.39 176.40 2yr3 n GLY 88 N 2.13 4.60 3.21 -0.72 0.00 -1.24 -4.98 105.19 108.20 2yr3 n GLY 88 Ca 0.00 -1.95 -0.11 0.00 0.00 0.00 0.00 46.02 43.96 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 -1.47 0.33 0.03 1.61 -2.07 -1.26 -0.44 119.66 116.39 2yr3 s GLN 89 Ca 0.00 0.76 -0.00 0.00 -1.82 0.00 0.00 55.36 54.30 2yr3 s GLN 89 Cb 0.00 -0.01 -0.03 0.00 -1.09 0.00 0.00 33.01 31.89 2yr3 s GLN 89 CO 0.00 -0.18 -0.03 0.14 -1.32 0.00 0.00 175.29 173.90 2yr3 s VAL 90 N 1.56 0.16 0.04 3.63 -7.23 -0.18 -4.97 120.40 113.41 2yr3 s VAL 90 Ca -0.08 -1.24 -0.03 0.00 -1.81 0.00 0.00 61.98 58.82 2yr3 s VAL 90 Cb -0.09 -0.72 -0.02 0.00 0.56 0.00 0.00 36.38 36.11 2yr3 s VAL 90 CO -0.12 -0.67 0.03 -0.94 -0.31 0.00 0.00 175.10 173.09 2yr3 s SER 91 N -1.98 0.27 0.01 4.85 1.04 -1.26 -0.26 113.70 116.36 2yr3 s SER 91 Ca -0.08 -0.63 -0.06 0.00 0.48 0.00 0.00 55.95 55.66 2yr3 s SER 91 Cb -0.04 0.18 -0.00 0.00 0.10 0.00 0.00 66.02 66.26 2yr3 s SER 91 CO -0.04 -0.47 0.11 0.00 0.98 0.00 0.00 173.24 173.82 2yr3 s SER 93 N -1.57 3.97 0.20 0.00 1.04 -1.26 -0.77 113.70 115.31 2yr3 s SER 93 Ca -0.13 -1.18 -0.12 0.00 0.48 0.00 0.00 55.95 55.01 2yr3 s SER 93 Cb -0.06 -0.43 -0.00 0.00 0.10 0.00 0.00 66.02 65.63 2yr3 s SER 93 CO -0.00 -0.32 0.40 0.00 0.98 0.00 0.00 173.24 174.30 2yr3 s ALA 94 N -2.61 -0.25 -0.09 5.32 0.00 0.13 -4.52 121.76 119.73 2yr3 s ALA 94 Ca 0.35 -0.77 0.02 0.00 0.00 0.00 0.00 51.96 51.56 2yr3 s ALA 94 Cb 0.04 0.95 0.01 0.00 0.00 0.00 0.00 23.12 24.13 2yr3 s ALA 94 CO 0.18 -0.76 -0.14 -0.46 0.00 0.00 0.00 175.76 174.58 2yr3 s TRP 95 N -3.97 1.82 -0.03 0.00 -0.11 -1.26 -2.68 118.94 112.70 2yr3 s TRP 95 Ca 0.18 -0.80 0.05 0.00 1.22 0.00 0.00 56.10 56.75 2yr3 s TRP 95 Cb 0.01 -1.32 -0.01 0.00 -1.50 0.00 0.00 33.47 30.65 2yr3 s TRP 95 CO 0.03 -0.41 -0.19 0.08 -4.62 0.00 0.00 176.95 171.83 2yr3 s VAL 96 N 0.89 1.58 -0.17 5.86 1.01 -1.25 -3.00 120.40 125.33 2yr3 s VAL 96 Ca -0.09 -0.82 0.00 0.00 0.00 0.00 0.00 61.98 61.07 2yr3 s VAL 96 Cb -0.15 -1.33 0.03 0.00 0.00 0.00 0.00 36.38 34.93 2yr3 s VAL 96 CO 0.00 0.45 -0.09 -0.89 0.00 0.00 0.00 175.10 174.57 2yr3 s THR 97 N -0.20 1.39 -0.40 3.92 2.01 -0.70 -3.94 115.64 117.72 2yr3 s THR 97 Ca 0.01 -0.71 -0.18 0.00 0.31 0.00 0.00 61.69 61.12 2yr3 s THR 97 Cb -0.10 -1.44 0.01 0.00 0.01 0.00 0.00 72.50 70.98 2yr3 s THR 97 CO 0.01 0.26 0.50 -0.69 -0.69 0.00 0.00 174.62 174.01 2yr3 s VAL 98 N 1.53 5.01 -1.35 3.82 1.01 -1.26 -2.10 120.40 127.06 2yr3 s VAL 98 Ca 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 61.98 61.98 2yr3 s VAL 98 Cb -0.15 -4.04 0.00 0.00 0.00 0.00 0.00 36.38 32.19 2yr3 s VAL 98 CO -0.09 -0.38 0.34 1.41 0.00 0.00 0.00 175.10 176.38