#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 1.07 -0.28 1.61 0.01 -1.26 -5.12 113.70 109.73 2yr3 s SER 2 Ca 0.00 0.12 0.02 0.00 1.31 0.00 0.00 55.95 57.40 2yr3 s SER 2 Cb 0.00 0.14 0.07 0.00 0.21 0.00 0.00 66.02 66.44 2yr3 s SER 2 CO 0.00 -0.27 -0.06 -0.94 0.41 0.00 0.00 173.24 172.39 2yr3 s SER 3 N 2.25 4.59 -0.40 2.44 1.04 -1.26 -5.08 113.70 117.28 2yr3 s SER 3 Ca 0.04 -1.54 -0.14 0.00 0.48 0.00 0.00 55.95 54.78 2yr3 s SER 3 Cb -0.13 -1.59 0.02 0.00 0.10 0.00 0.00 66.02 64.42 2yr3 s SER 3 CO -0.06 -0.24 0.28 -0.83 0.98 0.00 0.00 173.24 173.37 2yr3 s GLY 4 N 1.10 1.99 0.07 7.32 0.00 -1.26 -5.04 107.32 111.50 2yr3 s GLY 4 Ca -0.04 -1.70 -0.18 0.00 0.00 0.00 0.00 44.72 42.79 2yr3 s GLY 4 CO -0.05 0.90 0.42 -0.56 0.00 0.00 0.00 173.10 173.81 2yr3 s SER 5 N 1.66 -0.29 -0.11 1.64 0.01 -1.26 -5.07 113.70 110.27 2yr3 s SER 5 Ca 0.05 -0.07 -0.26 0.00 1.31 0.00 0.00 55.95 56.98 2yr3 s SER 5 Cb -0.19 0.45 -0.27 0.00 0.21 0.00 0.00 66.02 66.22 2yr3 s SER 5 CO 0.09 -0.73 0.77 0.28 0.41 0.00 0.00 173.24 174.06 2yr3 h SER 6 N 2.78 0.17 0.00 2.44 0.02 -2.09 -3.48 113.55 113.39 2yr3 h SER 6 Ca -0.32 -0.95 0.00 0.00 -0.84 0.00 0.00 61.79 59.68 2yr3 h SER 6 Cb 1.22 -0.05 0.00 0.00 0.14 0.00 0.00 62.40 63.71 2yr3 h SER 6 CO 0.44 1.18 0.00 0.61 -1.14 0.00 0.00 176.83 177.92 2yr3 n GLY 7 N 1.63 4.84 3.64 -3.77 0.00 -1.26 -5.17 105.19 105.10 2yr3 n GLY 7 Ca -0.13 -1.64 -0.09 0.00 0.00 0.00 0.00 46.02 44.16 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 4.68 0.66 1.04 1.61 0.00 -1.26 -5.16 119.30 120.88 2yr3 s MET 8 Ca 0.00 0.94 -0.22 0.00 0.00 0.00 0.00 55.69 56.41 2yr3 s MET 8 Cb 0.00 0.24 -0.05 0.00 0.00 0.00 0.00 34.83 35.02 2yr3 s MET 8 CO 0.00 -0.10 -0.67 0.39 0.00 0.00 0.00 175.02 174.64 2yr3 n GLU 9 N 3.26 -0.68 -4.25 3.16 4.71 -1.26 -5.03 120.64 120.55 2yr3 n GLU 9 Ca -0.16 -0.19 -0.14 0.00 -0.01 0.00 0.00 57.16 56.66 2yr3 n GLU 9 Cb 0.57 -1.36 -0.10 0.00 -1.01 0.00 0.00 31.44 29.53 2yr3 n GLU 9 CO 0.00 0.00 0.00 0.14 0.09 0.00 0.00 177.13 177.36 2yr3 s VAL 10 N -2.13 0.53 0.53 2.62 -7.23 -0.85 -4.97 120.40 108.90 2yr3 s VAL 10 Ca 0.46 -1.98 -0.04 0.00 -1.81 0.00 0.00 61.98 58.61 2yr3 s VAL 10 Cb -0.04 -2.31 -0.00 0.00 0.56 0.00 0.00 36.38 34.58 2yr3 s VAL 10 CO 0.68 -0.28 0.82 0.00 -0.31 0.00 0.00 175.10 176.01 2yr3 s ALA 11 N -3.76 3.43 0.24 1.32 0.00 -1.26 -2.28 121.76 119.44 2yr3 s ALA 11 Ca 0.30 -0.75 -0.30 0.00 0.00 0.00 0.00 51.96 51.21 2yr3 s ALA 11 Cb 0.07 -2.48 -0.09 0.00 0.00 0.00 0.00 23.12 20.61 2yr3 s ALA 11 CO 0.08 -0.61 1.28 -1.25 0.00 0.00 0.00 175.76 175.25 2yr3 s PRO 12 N -4.83 4.42 -0.12 0.00 0.04 -1.26 -4.36 135.00 128.89 2yr3 s PRO 12 Ca 0.51 2.05 -0.11 0.00 0.04 0.00 0.00 61.00 63.49 2yr3 s PRO 12 Cb -0.10 -3.17 0.03 0.00 0.04 0.00 0.00 34.50 31.30 2yr3 s PRO 12 CO 0.43 -0.17 0.32 -1.12 0.04 0.00 0.00 177.00 176.50 2yr3 s SER 13 N 0.00 -0.33 -0.74 6.66 0.01 -0.81 -4.67 113.70 113.82 2yr3 s SER 13 Ca 0.53 0.64 -0.15 0.00 1.31 0.00 0.00 55.95 58.28 2yr3 s SER 13 Cb -0.36 0.65 0.18 0.00 0.21 0.00 0.00 66.02 66.69 2yr3 s SER 13 CO 0.42 -0.11 0.73 -0.36 0.41 0.00 0.00 173.24 174.32 2yr3 s PHE 14 N 0.19 3.50 0.24 2.43 0.08 -1.26 -1.20 117.98 121.95 2yr3 s PHE 14 Ca -0.00 -1.66 -0.06 0.00 0.12 0.00 0.00 56.93 55.33 2yr3 s PHE 14 Cb -0.02 -3.88 0.32 0.00 -0.57 0.00 0.00 43.02 38.87 2yr3 s PHE 14 CO 0.00 -1.07 1.85 0.77 -0.10 0.00 0.00 175.22 176.67 2yr3 h SER 15 N 8.29 0.82 -3.22 1.36 0.02 -1.78 -3.37 113.55 115.68 2yr3 h SER 15 Ca -0.03 0.02 -0.58 0.00 -0.84 0.00 0.00 61.79 60.35 2yr3 h SER 15 Cb 1.06 -0.16 -0.40 0.00 0.14 0.00 0.00 62.40 63.04 2yr3 h SER 15 CO 0.89 0.53 -0.76 -0.55 -1.14 0.00 0.00 176.83 175.80 2yr3 s SER 16 N -5.77 3.96 0.80 3.07 0.15 -1.07 -4.96 113.70 109.89 2yr3 s SER 16 Ca -0.13 -1.57 -0.11 0.00 0.70 0.00 0.00 55.95 54.84 2yr3 s SER 16 Cb 0.18 -0.90 0.07 0.00 -1.71 0.00 0.00 66.02 63.66 2yr3 s SER 16 CO 0.79 -0.39 1.09 0.68 1.20 0.00 0.00 173.24 176.60 2yr3 s VAL 17 N 1.59 3.22 0.49 4.45 -7.23 -1.26 -2.17 120.40 119.49 2yr3 s VAL 17 Ca 0.08 0.40 -0.20 0.00 -1.81 0.00 0.00 61.98 60.45 2yr3 s VAL 17 Cb -0.17 -2.98 -0.08 0.00 0.56 0.00 0.00 36.38 33.71 2yr3 s VAL 17 CO -0.22 -0.52 1.03 -0.76 -0.31 0.00 0.00 175.10 174.32 2yr3 s LEU 18 N -5.91 3.82 0.27 1.32 1.43 -1.26 -4.92 118.68 113.43 2yr3 s LEU 18 Ca 0.61 1.89 0.06 0.00 -1.03 0.00 0.00 54.13 55.66 2yr3 s LEU 18 Cb -0.16 -4.55 -0.06 0.00 0.03 0.00 0.00 46.19 41.45 2yr3 s LEU 18 CO 0.56 -0.77 -0.06 -1.59 0.23 0.00 0.00 176.35 174.72 2yr3 s LYS 19 N -3.33 1.52 0.58 1.70 0.00 -1.26 -4.80 119.74 114.16 2yr3 s LYS 19 Ca 0.66 -1.76 -0.19 0.00 0.00 0.00 0.00 55.97 54.68 2yr3 s LYS 19 Cb -0.15 -1.12 -0.05 0.00 0.00 0.00 0.00 37.83 36.51 2yr3 s LYS 19 CO 0.21 0.04 1.06 -0.40 0.00 0.00 0.00 175.35 176.26 2yr3 n ASP 20 N -0.56 1.22 -3.69 0.03 5.75 -1.26 -4.64 116.55 113.40 2yr3 n ASP 20 Ca -0.06 0.85 -0.14 0.00 -0.01 0.00 0.00 54.79 55.44 2yr3 n ASP 20 Cb 0.63 -1.43 -0.07 0.00 -1.03 0.00 0.00 41.12 39.22 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 -1.90 1.45 0.04 0.00 0.00 -1.26 -0.11 121.76 119.98 2yr3 s ALA 22 Ca -0.09 -0.89 -0.12 0.00 0.00 0.00 0.00 51.96 50.86 2yr3 s ALA 22 Cb -0.02 -0.28 0.01 0.00 0.00 0.00 0.00 23.12 22.83 2yr3 s ALA 22 CO 0.02 0.31 0.25 0.54 0.00 0.00 0.00 175.76 176.88 2yr3 s VAL 23 N -0.73 0.09 0.20 0.00 0.11 -0.33 -4.97 120.40 114.77 2yr3 s VAL 23 Ca 0.05 -0.78 -0.10 0.00 -2.93 0.00 0.00 61.98 58.23 2yr3 s VAL 23 Cb -0.08 -0.92 -0.07 0.00 -1.53 0.00 0.00 36.38 33.78 2yr3 s VAL 23 CO 0.01 -0.43 0.52 -0.63 -3.33 0.00 0.00 175.10 171.24 2yr3 s ILE 24 N -2.54 4.96 0.07 7.04 1.09 -1.26 0.44 121.20 131.00 2yr3 s ILE 24 Ca -0.05 0.46 -0.33 0.00 -1.10 0.00 0.00 60.65 59.63 2yr3 s ILE 24 Cb -0.01 -3.63 -0.12 0.00 -1.06 0.00 0.00 42.46 37.64 2yr3 s ILE 24 CO -0.03 0.01 1.79 1.21 -0.10 0.00 0.00 174.94 177.81 2yr3 n GLU 25 N 0.09 2.46 -0.13 2.79 2.13 -1.26 -1.18 120.64 125.54 2yr3 n GLU 25 Ca -0.01 0.90 0.00 0.00 0.66 0.00 0.00 57.16 58.70 2yr3 n GLU 25 Cb 0.52 -2.75 0.00 0.00 0.27 0.00 0.00 31.44 29.48 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 4.08 0.56 3.99 8.31 0.00 -1.07 -4.99 105.19 116.06 2yr3 n GLY 26 Ca 0.19 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 46.02 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 -0.86 3.02 0.11 1.61 -1.52 -0.33 -4.66 119.66 117.03 2yr3 s GLN 27 Ca 0.00 -0.98 0.04 0.00 -1.95 0.00 0.00 55.36 52.47 2yr3 s GLN 27 Cb 0.00 -2.76 -0.04 0.00 -0.22 0.00 0.00 33.01 29.99 2yr3 s GLN 27 CO 0.00 -0.09 0.06 0.34 -0.25 0.00 0.00 175.29 175.36 2yr3 s ASP 28 N -4.23 5.34 -0.29 5.90 2.15 -1.26 -1.46 116.67 122.82 2yr3 s ASP 28 Ca 0.48 -0.11 -0.14 0.00 0.43 0.00 0.00 52.55 53.21 2yr3 s ASP 28 Cb -0.10 -1.36 0.10 0.00 -0.30 0.00 0.00 42.92 41.26 2yr3 s ASP 28 CO 0.33 0.15 0.70 0.72 -0.17 0.00 0.00 175.17 176.89 2yr3 s PHE 29 N -1.46 -1.12 -0.23 -5.34 -0.12 -0.05 -5.03 117.98 104.64 2yr3 s PHE 29 Ca 0.28 2.13 -0.00 0.00 -0.05 0.00 0.00 56.93 59.29 2yr3 s PHE 29 Cb -0.11 0.67 0.03 0.00 -0.63 0.00 0.00 43.02 42.97 2yr3 s PHE 29 CO 0.21 -0.55 -0.11 0.54 -0.05 0.00 0.00 175.22 175.26 2yr3 s VAL 30 N 1.99 2.55 -0.24 -2.49 0.11 -1.26 -1.85 120.40 119.20 2yr3 s VAL 30 Ca -0.09 -1.08 -0.29 0.00 -2.93 0.00 0.00 61.98 57.59 2yr3 s VAL 30 Cb -0.07 -2.27 -0.02 0.00 -1.53 0.00 0.00 36.38 32.50 2yr3 s VAL 30 CO -0.19 0.26 1.48 -0.76 -3.33 0.00 0.00 175.10 172.56 2yr3 s LEU 31 N 1.28 3.92 -0.16 2.54 1.43 -1.05 -4.80 118.68 121.85 2yr3 s LEU 31 Ca 0.00 1.49 -0.06 0.00 -1.03 0.00 0.00 54.13 54.54 2yr3 s LEU 31 Cb -0.16 -3.54 -0.04 0.00 0.03 0.00 0.00 46.19 42.49 2yr3 s LEU 31 CO -0.07 -1.16 0.02 -1.58 0.23 0.00 0.00 176.35 173.80 2yr3 s GLN 32 N 4.41 3.77 0.07 1.70 0.74 -1.26 -1.65 119.66 127.44 2yr3 s GLN 32 Ca 0.65 -0.41 -0.05 0.00 0.05 0.00 0.00 55.36 55.60 2yr3 s GLN 32 Cb -0.22 -3.07 -0.02 0.00 1.10 0.00 0.00 33.01 30.80 2yr3 s GLN 32 CO 0.26 0.32 0.08 0.00 -0.55 0.00 0.00 175.29 175.40 2yr3 s SER 34 N -2.81 5.22 -0.05 0.00 0.01 -0.92 -1.86 113.70 113.29 2yr3 s SER 34 Ca 0.05 -0.09 -0.01 0.00 1.31 0.00 0.00 55.95 57.21 2yr3 s SER 34 Cb 0.06 -1.90 0.03 0.00 0.21 0.00 0.00 66.02 64.41 2yr3 s SER 34 CO -0.10 0.09 0.03 0.54 0.41 0.00 0.00 173.24 174.21 2yr3 s VAL 35 N 0.87 0.10 0.43 3.43 0.11 -0.49 -1.98 120.40 122.88 2yr3 s VAL 35 Ca 0.03 0.26 0.07 0.00 -2.93 0.00 0.00 61.98 59.40 2yr3 s VAL 35 Cb -0.14 -0.29 -0.04 0.00 -1.53 0.00 0.00 36.38 34.38 2yr3 s VAL 35 CO 0.02 0.19 0.17 -0.13 -3.33 0.00 0.00 175.10 172.03 2yr3 s ARG 36 N 1.83 2.20 0.00 1.54 0.52 -0.34 -4.43 118.95 120.27 2yr3 s ARG 36 Ca 0.01 -1.94 0.00 0.00 -0.52 0.00 0.00 55.73 53.29 2yr3 s ARG 36 Cb -0.12 -1.92 0.00 0.00 0.52 0.00 0.00 34.95 33.43 2yr3 s ARG 36 CO -0.03 -0.18 0.00 0.41 0.02 0.00 0.00 175.30 175.52 2yr3 n GLY 37 N -1.26 3.39 3.19 -3.53 0.00 -1.26 -1.93 105.19 103.78 2yr3 n GLY 37 Ca -0.03 -1.30 -0.11 0.00 0.00 0.00 0.00 46.02 44.58 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 -0.27 1.17 2.61 2.01 -0.97 -3.99 115.64 114.21 2yr3 s THR 38 Ca 0.00 0.16 -0.18 0.00 0.31 0.00 0.00 61.69 61.98 2yr3 s THR 38 Cb 0.00 -0.56 0.27 0.00 0.01 0.00 0.00 72.50 72.22 2yr3 s THR 38 CO 0.00 0.06 1.11 -2.16 -0.69 0.00 0.00 174.62 172.94 2yr3 s PRO 39 N 1.89 -0.97 -0.19 4.92 0.04 -1.26 -2.02 135.00 137.41 2yr3 s PRO 39 Ca -0.05 0.03 -0.35 0.00 0.04 0.00 0.00 61.00 60.66 2yr3 s PRO 39 Cb -0.10 -1.62 -0.12 0.00 0.04 0.00 0.00 34.50 32.70 2yr3 s PRO 39 CO -0.11 -3.56 1.94 0.28 0.04 0.00 0.00 177.00 175.58 2yr3 n VAL 40 N -4.67 0.44 -2.26 -0.36 0.31 -1.26 -4.87 118.33 105.66 2yr3 n VAL 40 Ca 0.12 -0.15 -0.36 0.00 -0.01 0.00 0.00 64.34 63.94 2yr3 n VAL 40 Cb 0.59 -1.74 -0.00 0.00 -0.91 0.00 0.00 33.84 31.78 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 4.56 3.45 0.20 5.55 0.04 -1.26 -4.94 135.00 142.60 2yr3 s PRO 41 Ca 0.98 1.65 -0.30 0.00 0.04 0.00 0.00 61.00 63.37 2yr3 s PRO 41 Cb -0.78 -2.10 -0.08 0.00 0.04 0.00 0.00 34.50 31.58 2yr3 s PRO 41 CO 0.53 -0.77 1.21 1.03 0.04 0.00 0.00 177.00 179.04 2yr3 s ARG 42 N -3.15 4.48 -0.39 4.56 3.00 -0.99 -4.84 118.95 121.62 2yr3 s ARG 42 Ca 0.71 1.91 -0.14 0.00 0.00 0.00 0.00 55.73 58.20 2yr3 s ARG 42 Cb -0.25 -3.23 0.01 0.00 0.00 0.00 0.00 34.95 31.49 2yr3 s ARG 42 CO 0.29 -0.10 0.28 0.42 0.00 0.00 0.00 175.30 176.18 2yr3 s ILE 43 N -0.12 5.20 -0.16 1.52 -1.09 -1.26 -3.83 121.20 121.46 2yr3 s ILE 43 Ca 0.53 -0.59 -0.00 0.00 -2.23 0.00 0.00 60.65 58.35 2yr3 s ILE 43 Cb -0.33 -3.85 0.04 0.00 -1.58 0.00 0.00 42.46 36.73 2yr3 s ILE 43 CO 0.38 -0.24 -0.06 -0.89 -1.23 0.00 0.00 174.94 172.89 2yr3 s THR 44 N 1.68 1.12 -0.08 2.92 2.01 -1.01 -4.99 115.64 117.28 2yr3 s THR 44 Ca 0.05 -0.59 -0.19 0.00 0.31 0.00 0.00 61.69 61.27 2yr3 s THR 44 Cb -0.19 -1.26 -0.04 0.00 0.01 0.00 0.00 72.50 71.01 2yr3 s THR 44 CO 0.10 0.17 0.53 0.26 -0.69 0.00 0.00 174.62 174.98 2yr3 s TRP 45 N 1.64 3.57 -0.13 4.92 0.52 -1.26 -0.78 118.94 127.42 2yr3 s TRP 45 Ca 0.01 1.01 0.01 0.00 0.02 0.00 0.00 56.10 57.16 2yr3 s TRP 45 Cb -0.15 -2.58 0.02 0.00 -1.15 0.00 0.00 33.47 29.61 2yr3 s TRP 45 CO -0.08 0.22 -0.16 -0.51 0.02 0.00 0.00 176.95 176.45 2yr3 s LEU 46 N 0.37 1.77 -0.03 2.99 1.43 0.74 -3.03 118.68 122.92 2yr3 s LEU 46 Ca 0.29 -0.48 0.06 0.00 -1.03 0.00 0.00 54.13 52.96 2yr3 s LEU 46 Cb -0.16 -1.19 -0.01 0.00 0.03 0.00 0.00 46.19 44.86 2yr3 s LEU 46 CO 0.13 -0.00 -0.21 -0.22 0.23 0.00 0.00 176.35 176.28 2yr3 s LEU 47 N 1.17 2.01 -1.43 1.79 2.96 0.63 -0.23 118.68 125.58 2yr3 s LEU 47 Ca -0.02 -0.40 0.00 0.00 -0.22 0.00 0.00 54.13 53.50 2yr3 s LEU 47 Cb -0.14 -1.11 0.00 0.00 0.50 0.00 0.00 46.19 45.44 2yr3 s LEU 47 CO -0.06 0.23 0.00 0.59 -1.32 0.00 0.00 176.35 175.79 2yr3 n ASN 48 N 2.77 -4.44 -0.12 3.68 3.02 -1.23 0.21 115.26 119.15 2yr3 n ASN 48 Ca -0.16 0.21 -0.02 0.00 -0.03 0.00 0.00 54.58 54.58 2yr3 n ASN 48 Cb 0.53 -3.84 -0.01 0.00 -0.61 0.00 0.00 39.78 35.85 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 -0.68 0.52 2.94 7.41 0.00 -1.26 -5.02 105.19 109.10 2yr3 n GLY 49 Ca -0.17 -0.60 -0.14 0.00 0.00 0.00 0.00 46.02 45.11 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 -1.46 0.28 0.43 1.61 -2.07 0.13 -5.13 119.66 113.45 2yr3 s GLN 50 Ca 0.00 -0.23 -0.24 0.00 -1.82 0.00 0.00 55.36 53.07 2yr3 s GLN 50 Cb 0.00 -0.21 -0.08 0.00 -1.09 0.00 0.00 33.01 31.63 2yr3 s GLN 50 CO 0.00 0.05 1.18 -1.25 -1.32 0.00 0.00 175.29 173.95 2yr3 s PRO 51 N -0.36 3.89 -0.52 9.60 0.04 -1.26 -0.27 135.00 146.12 2yr3 s PRO 51 Ca -0.02 1.83 -0.17 0.00 0.04 0.00 0.00 61.00 62.68 2yr3 s PRO 51 Cb -0.03 -2.54 0.09 0.00 0.04 0.00 0.00 34.50 32.05 2yr3 s PRO 51 CO -0.00 -0.45 0.54 0.42 0.04 0.00 0.00 177.00 177.54 2yr3 s ILE 52 N -1.47 5.05 0.21 0.56 1.01 -1.17 -4.88 121.20 120.52 2yr3 s ILE 52 Ca 0.60 -0.98 0.02 0.00 0.00 0.00 0.00 60.65 60.30 2yr3 s ILE 52 Cb -0.30 -4.28 -0.07 0.00 0.01 0.00 0.00 42.46 37.82 2yr3 s ILE 52 CO 0.37 -0.80 1.51 1.56 0.00 0.00 0.00 174.94 177.59 2yr3 h GLN 53 N 8.93 0.29 -1.16 2.79 4.20 -1.94 -3.09 115.11 125.13 2yr3 h GLN 53 Ca -0.29 -0.22 -0.43 0.00 0.06 0.00 0.00 58.65 57.78 2yr3 h GLN 53 Cb 1.10 0.04 -0.21 0.00 0.30 0.00 0.00 27.48 28.71 2yr3 h GLN 53 CO 0.97 0.84 0.55 2.48 -0.67 0.00 0.00 178.83 183.01 2yr3 n TYR 54 N -3.85 2.24 -3.35 2.96 4.11 -1.26 -4.89 117.16 113.12 2yr3 n TYR 54 Ca -0.03 -1.98 -0.42 0.00 -0.00 0.00 0.00 57.90 55.48 2yr3 n TYR 54 Cb 0.65 -0.97 -0.09 0.00 -0.00 0.00 0.00 39.34 38.93 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 -2.53 3.46 -1.38 -3.48 0.00 -1.17 -4.98 121.76 111.68 2yr3 s ALA 55 Ca 0.43 -1.34 -0.09 0.00 0.00 0.00 0.00 51.96 50.96 2yr3 s ALA 55 Cb 0.35 -2.95 0.09 0.00 0.00 0.00 0.00 23.12 20.62 2yr3 s ALA 55 CO 0.03 -1.33 2.27 0.54 0.00 0.00 0.00 175.76 177.27 2yr3 n ARG 56 N 5.51 3.84 -2.53 0.00 1.74 -1.26 -4.97 116.66 118.99 2yr3 n ARG 56 Ca -0.08 -3.16 -0.32 0.00 -0.77 0.00 0.00 57.85 53.53 2yr3 n ARG 56 Cb 0.48 -2.86 -0.04 0.00 -1.02 0.00 0.00 32.46 29.03 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 1.24 6.62 -0.11 0.55 1.04 -1.26 -3.26 113.70 118.52 2yr3 s SER 57 Ca 0.50 1.47 -0.04 0.00 0.48 0.00 0.00 55.95 58.36 2yr3 s SER 57 Cb 0.15 -2.47 0.06 0.00 0.10 0.00 0.00 66.02 63.86 2yr3 s SER 57 CO -0.05 -0.53 0.21 0.42 0.98 0.00 0.00 173.24 174.27 2yr3 s THR 58 N -2.54 -0.32 -0.30 2.02 -4.23 -0.44 -4.98 115.64 104.85 2yr3 s THR 58 Ca 0.57 0.31 -0.11 0.00 -1.18 0.00 0.00 61.69 61.27 2yr3 s THR 58 Cb -0.10 -0.37 -0.03 0.00 1.34 0.00 0.00 72.50 73.34 2yr3 s THR 58 CO 0.30 0.13 0.20 0.00 -0.54 0.00 0.00 174.62 174.71 2yr3 s GLU 60 N 1.73 1.77 -1.67 0.00 2.02 -1.11 -4.79 118.70 116.65 2yr3 s GLU 60 Ca 0.06 -0.47 -0.13 0.00 0.02 0.00 0.00 54.97 54.46 2yr3 s GLU 60 Cb -0.17 -1.46 0.12 0.00 0.10 0.00 0.00 34.13 32.72 2yr3 s GLU 60 CO 0.10 0.08 0.49 0.00 0.02 0.00 0.00 175.26 175.94 2yr3 n ALA 61 N 3.66 -1.55 -2.74 5.21 0.00 -1.26 0.67 120.51 124.51 2yr3 n ALA 61 Ca -0.22 -0.21 -0.13 0.00 0.00 0.00 0.00 53.44 52.89 2yr3 n ALA 61 Cb 0.52 -2.24 0.02 0.00 0.00 0.00 0.00 19.45 17.75 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 -1.68 -0.02 2.78 0.00 0.00 -1.26 -4.97 105.19 100.04 2yr3 n GLY 62 Ca -0.07 -0.24 -0.29 0.00 0.00 0.00 0.00 46.02 45.42 2yr3 n GLY 62 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2yr3 s VAL 63 N -2.93 1.92 0.20 1.61 1.01 0.21 -1.39 120.40 121.03 2yr3 s VAL 63 Ca 0.19 -3.11 -0.31 0.00 0.00 0.00 0.00 61.98 58.75 2yr3 s VAL 63 Cb -0.08 -2.32 -0.10 0.00 0.00 0.00 0.00 36.38 33.88 2yr3 s VAL 63 CO 0.24 -0.92 1.46 0.00 0.00 0.00 0.00 175.10 175.87 2yr3 s ALA 64 N -0.21 3.66 0.02 5.51 0.00 -0.78 -2.74 121.76 127.23 2yr3 s ALA 64 Ca 0.20 1.29 -0.01 0.00 0.00 0.00 0.00 51.96 53.44 2yr3 s ALA 64 Cb -0.18 -3.57 -0.02 0.00 0.00 0.00 0.00 23.12 19.35 2yr3 s ALA 64 CO -0.05 -0.71 -0.01 -1.21 0.00 0.00 0.00 175.76 173.77 2yr3 s GLU 65 N 0.33 0.35 -0.37 0.00 2.02 -1.03 -1.17 118.70 118.83 2yr3 s GLU 65 Ca 0.63 -0.63 0.01 0.00 0.02 0.00 0.00 54.97 55.00 2yr3 s GLU 65 Cb -0.41 0.13 0.11 0.00 0.10 0.00 0.00 34.13 34.06 2yr3 s GLU 65 CO 0.37 -0.06 0.15 -1.17 0.02 0.00 0.00 175.26 174.57 2yr3 s LEU 66 N -1.55 2.89 -0.39 1.80 2.96 -0.66 -1.33 118.68 122.40 2yr3 s LEU 66 Ca -0.14 -2.13 -0.28 0.00 -0.22 0.00 0.00 54.13 51.36 2yr3 s LEU 66 Cb -0.09 -1.08 -0.01 0.00 0.50 0.00 0.00 46.19 45.52 2yr3 s LEU 66 CO -0.01 -0.35 1.66 -1.00 -1.32 0.00 0.00 176.35 175.33 2yr3 s HIS 67 N 0.98 2.00 -0.20 5.38 3.76 -1.20 -2.52 115.29 123.49 2yr3 s HIS 67 Ca 0.13 0.64 -0.02 0.00 -0.15 0.00 0.00 55.06 55.66 2yr3 s HIS 67 Cb -0.20 -4.20 -0.00 0.00 1.11 0.00 0.00 32.58 29.28 2yr3 s HIS 67 CO -0.12 -2.54 -0.09 0.42 -0.85 0.00 0.00 174.74 171.55 2yr3 s ILE 68 N 6.57 3.05 0.27 0.60 -1.09 -0.77 -4.28 121.20 125.56 2yr3 s ILE 68 Ca 0.72 -0.61 0.10 0.00 -2.23 0.00 0.00 60.65 58.62 2yr3 s ILE 68 Cb -0.18 -2.36 -0.04 0.00 -1.58 0.00 0.00 42.46 38.30 2yr3 s ILE 68 CO 0.32 0.46 -0.01 0.00 -1.23 0.00 0.00 174.94 174.48 2yr3 s GLN 69 N 1.27 2.25 -1.28 2.79 -2.07 -1.26 -0.87 119.66 120.50 2yr3 s GLN 69 Ca 0.03 -1.46 -0.03 0.00 -1.82 0.00 0.00 55.36 52.08 2yr3 s GLN 69 Cb -0.14 -2.13 0.01 0.00 -1.09 0.00 0.00 33.01 29.66 2yr3 s GLN 69 CO -0.04 0.34 1.02 -0.25 -1.32 0.00 0.00 175.29 175.04 2yr3 n ASP 70 N -0.90 -3.39 -4.52 12.60 8.00 -1.22 -4.75 116.55 122.36 2yr3 n ASP 70 Ca -0.06 -0.63 -0.34 0.00 0.71 0.00 0.00 54.79 54.47 2yr3 n ASP 70 Cb 0.59 -4.92 -0.12 0.00 -0.02 0.00 0.00 41.12 36.65 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 -4.44 0.56 -2.49 2.24 0.00 -0.53 -4.70 120.51 111.14 2yr3 n ALA 71 Ca -0.18 -0.64 -0.28 0.00 0.00 0.00 0.00 53.44 52.34 2yr3 n ALA 71 Cb 0.63 -2.64 -0.03 0.00 0.00 0.00 0.00 19.45 17.42 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 9.06 3.99 0.00 0.00 1.43 -1.26 -2.60 118.68 129.30 2yr3 s LEU 72 Ca 1.21 0.73 0.15 0.00 -1.03 0.00 0.00 54.13 55.20 2yr3 s LEU 72 Cb -0.80 -3.57 0.84 0.00 0.03 0.00 0.00 46.19 42.68 2yr3 s LEU 72 CO 0.40 -0.26 1.37 -0.81 0.23 0.00 0.00 176.35 177.28 2yr3 n PRO 73 N -1.22 0.35 0.00 1.29 -0.04 -1.26 -1.78 135.00 132.34 2yr3 n PRO 73 Ca -0.02 0.07 0.08 0.00 -0.04 0.00 0.00 63.50 63.59 2yr3 n PRO 73 Cb 0.54 -1.50 0.05 0.00 -0.04 0.00 0.00 33.50 32.55 2yr3 n PRO 73 CO 0.00 0.00 0.00 -0.85 -0.04 0.00 0.00 175.50 174.61 2yr3 n GLU 74 N -1.14 1.32 -0.02 0.54 0.28 -1.26 -4.37 120.64 115.98 2yr3 n GLU 74 Ca 0.09 -1.25 0.04 0.00 -0.16 0.00 0.00 57.16 55.88 2yr3 n GLU 74 Cb 0.08 -1.28 -0.15 0.00 1.43 0.00 0.00 31.44 31.53 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 0.60 0.13 -4.71 -1.84 9.92 -0.73 -4.94 116.55 114.97 2yr3 n ASP 75 Ca 0.08 0.05 -0.42 0.00 -0.53 0.00 0.00 54.79 53.98 2yr3 n ASP 75 Cb 0.37 1.47 -0.03 0.00 -0.64 0.00 0.00 41.12 42.28 2yr3 n ASP 75 CO 0.00 0.00 0.00 -1.38 0.13 0.00 0.00 177.20 175.95 2yr3 s HIS 76 N -3.17 2.77 0.00 1.24 -3.43 -1.23 -4.83 115.29 106.64 2yr3 s HIS 76 Ca -0.08 0.28 0.00 0.00 -0.80 0.00 0.00 55.06 54.47 2yr3 s HIS 76 Cb 0.11 -4.14 0.00 0.00 -1.43 0.00 0.00 32.58 27.12 2yr3 s HIS 76 CO 0.87 -4.39 0.00 0.41 -2.00 0.00 0.00 174.74 169.63 2yr3 n GLY 77 N 4.02 1.35 2.69 -1.38 0.00 -1.26 -5.02 105.19 105.60 2yr3 n GLY 77 Ca 0.16 0.31 -0.30 0.00 0.00 0.00 0.00 46.02 46.20 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 2.01 0.72 0.21 2.61 2.01 -1.26 -3.82 115.64 118.12 2yr3 s THR 78 Ca 0.00 -1.34 -0.30 0.00 0.31 0.00 0.00 61.69 60.36 2yr3 s THR 78 Cb 0.00 -1.55 -0.08 0.00 0.01 0.00 0.00 72.50 70.88 2yr3 s THR 78 CO 0.00 -0.70 1.02 -0.31 -0.69 0.00 0.00 174.62 173.94 2yr3 s TYR 79 N 1.64 3.76 -0.11 4.92 1.51 -1.09 -3.57 117.35 124.41 2yr3 s TYR 79 Ca 0.10 1.76 -0.03 0.00 -1.01 0.00 0.00 57.07 57.90 2yr3 s TYR 79 Cb -0.17 -3.14 0.04 0.00 -0.11 0.00 0.00 41.96 38.58 2yr3 s TYR 79 CO -0.26 -0.08 0.05 0.99 -1.11 0.00 0.00 175.55 175.14 2yr3 s THR 80 N -0.69 0.10 -0.51 -0.71 2.01 0.68 -0.24 115.64 116.28 2yr3 s THR 80 Ca 0.45 0.01 -0.18 0.00 0.31 0.00 0.00 61.69 62.28 2yr3 s THR 80 Cb -0.28 -0.51 0.06 0.00 0.01 0.00 0.00 72.50 71.79 2yr3 s THR 80 CO 0.34 -0.01 0.59 0.00 -0.69 0.00 0.00 174.62 174.85 2yr3 s LEU 82 N 2.46 4.20 -0.31 0.00 2.96 0.04 -3.07 118.68 124.97 2yr3 s LEU 82 Ca 0.13 1.11 0.00 0.00 -0.22 0.00 0.00 54.13 55.15 2yr3 s LEU 82 Cb -0.21 -3.12 0.10 0.00 0.50 0.00 0.00 46.19 43.46 2yr3 s LEU 82 CO 0.10 -0.30 0.08 0.00 -1.32 0.00 0.00 176.35 174.91 2yr3 s ALA 83 N 1.76 1.82 0.07 5.97 0.00 0.30 -2.41 121.76 129.28 2yr3 s ALA 83 Ca 0.36 -1.79 0.05 0.00 0.00 0.00 0.00 51.96 50.58 2yr3 s ALA 83 Cb -0.17 -1.67 -0.03 0.00 0.00 0.00 0.00 23.12 21.26 2yr3 s ALA 83 CO 0.13 -1.62 -0.14 -1.83 0.00 0.00 0.00 175.76 172.30 2yr3 s GLU 84 N 1.46 0.82 0.17 0.00 -1.05 -1.25 -1.38 118.70 117.49 2yr3 s GLU 84 Ca 0.09 -0.93 0.02 0.00 -0.15 0.00 0.00 54.97 54.00 2yr3 s GLU 84 Cb -0.18 -0.83 -0.01 0.00 -0.44 0.00 0.00 34.13 32.68 2yr3 s GLU 84 CO -0.20 0.19 0.07 0.27 0.95 0.00 0.00 175.26 176.54 2yr3 n ASN 85 N 1.36 0.82 0.00 0.83 0.23 -0.41 -2.35 115.26 115.75 2yr3 n ASN 85 Ca -0.21 -1.95 0.06 0.00 -0.53 0.00 0.00 54.58 51.95 2yr3 n ASN 85 Cb 0.54 0.50 0.32 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 -2.13 1.81 -0.62 -2.53 0.00 -1.26 -3.85 120.51 111.93 2yr3 n ALA 86 Ca -0.07 -0.06 0.00 0.00 0.00 0.00 0.00 53.44 53.31 2yr3 n ALA 86 Cb 0.27 -1.19 0.00 0.00 0.00 0.00 0.00 19.45 18.53 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 -1.14 0.00 0.00 0.00 4.32 -1.26 -5.10 117.00 113.81 2yr3 n LEU 87 Ca 0.07 0.00 0.00 0.00 -0.02 0.00 0.00 56.01 56.06 2yr3 n LEU 87 Cb 0.06 -0.14 0.00 0.00 -1.62 0.00 0.00 43.42 41.73 2yr3 n LEU 87 CO 0.08 -0.19 0.00 0.61 -1.22 0.00 0.00 177.39 176.66 2yr3 n GLY 88 N 2.62 5.89 3.61 -0.72 0.00 -1.25 -5.02 105.19 110.31 2yr3 n GLY 88 Ca 0.00 -2.10 -0.09 0.00 0.00 0.00 0.00 46.02 43.84 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 -0.04 0.71 0.01 1.61 -2.07 -1.26 -1.28 119.66 117.33 2yr3 s GLN 89 Ca 0.00 1.15 -0.03 0.00 -1.82 0.00 0.00 55.36 54.66 2yr3 s GLN 89 Cb 0.00 0.18 -0.01 0.00 -1.09 0.00 0.00 33.01 32.09 2yr3 s GLN 89 CO 0.00 -0.14 0.05 0.14 -1.32 0.00 0.00 175.29 174.02 2yr3 s VAL 90 N 1.38 0.08 -0.01 3.63 -7.23 -0.48 -4.97 120.40 112.80 2yr3 s VAL 90 Ca -0.08 -0.68 -0.02 0.00 -1.81 0.00 0.00 61.98 59.39 2yr3 s VAL 90 Cb -0.05 -0.31 -0.00 0.00 0.56 0.00 0.00 36.38 36.58 2yr3 s VAL 90 CO -0.16 -0.37 0.04 -0.94 -0.31 0.00 0.00 175.10 173.36 2yr3 s SER 91 N -1.19 0.02 0.07 4.85 1.04 -1.26 -0.54 113.70 116.69 2yr3 s SER 91 Ca -0.13 -0.06 0.05 0.00 0.48 0.00 0.00 55.95 56.29 2yr3 s SER 91 Cb -0.08 0.11 -0.03 0.00 0.10 0.00 0.00 66.02 66.12 2yr3 s SER 91 CO 0.00 -0.11 -0.13 0.00 0.98 0.00 0.00 173.24 173.98 2yr3 s SER 93 N -1.80 3.41 0.03 0.00 1.04 -1.26 -1.66 113.70 113.47 2yr3 s SER 93 Ca -0.02 -1.01 -0.05 0.00 0.48 0.00 0.00 55.95 55.35 2yr3 s SER 93 Cb -0.09 -0.27 -0.01 0.00 0.10 0.00 0.00 66.02 65.75 2yr3 s SER 93 CO 0.02 0.02 0.09 0.00 0.98 0.00 0.00 173.24 174.35 2yr3 s ALA 94 N -2.48 -0.09 -0.37 5.32 0.00 0.66 -4.66 121.76 120.14 2yr3 s ALA 94 Ca 0.28 -0.50 -0.02 0.00 0.00 0.00 0.00 51.96 51.72 2yr3 s ALA 94 Cb -0.05 0.23 0.09 0.00 0.00 0.00 0.00 23.12 23.39 2yr3 s ALA 94 CO 0.13 -0.30 0.13 -0.46 0.00 0.00 0.00 175.76 175.27 2yr3 s TRP 95 N -2.39 3.52 0.00 0.00 -0.11 -1.26 -2.67 118.94 116.04 2yr3 s TRP 95 Ca -0.07 -2.34 -0.02 0.00 1.22 0.00 0.00 56.10 54.89 2yr3 s TRP 95 Cb -0.02 -2.88 -0.04 0.00 -1.50 0.00 0.00 33.47 29.02 2yr3 s TRP 95 CO -0.04 -0.92 0.18 0.08 -4.62 0.00 0.00 176.95 171.64 2yr3 s VAL 96 N 1.14 5.40 -0.06 5.86 1.01 -1.25 -3.04 120.40 129.46 2yr3 s VAL 96 Ca 0.05 -0.22 0.04 0.00 0.00 0.00 0.00 61.98 61.86 2yr3 s VAL 96 Cb -0.21 -3.54 -0.00 0.00 0.00 0.00 0.00 36.38 32.62 2yr3 s VAL 96 CO -0.04 0.29 -0.19 0.42 0.00 0.00 0.00 175.10 175.58 2yr3 s THR 97 N -1.36 1.60 -0.32 3.92 -4.23 0.84 -4.22 115.64 111.88 2yr3 s THR 97 Ca 0.29 -0.79 0.03 0.00 -1.18 0.00 0.00 61.69 60.03 2yr3 s THR 97 Cb -0.13 -1.38 0.08 0.00 1.34 0.00 0.00 72.50 72.42 2yr3 s THR 97 CO 0.20 0.46 0.01 -0.69 -0.54 0.00 0.00 174.62 174.06 2yr3 s VAL 98 N 0.16 2.40 -1.69 2.29 1.01 -1.26 -1.19 120.40 122.13 2yr3 s VAL 98 Ca -0.08 -2.03 0.00 0.00 0.00 0.00 0.00 61.98 59.87 2yr3 s VAL 98 Cb -0.14 -2.62 0.00 0.00 0.00 0.00 0.00 36.38 33.62 2yr3 s VAL 98 CO 0.04 -0.39 0.42 1.41 0.00 0.00 0.00 175.10 176.58