#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 6.64 0.10 1.61 1.04 -1.26 -4.97 113.70 116.86 2yr3 s SER 2 Ca 0.00 0.78 -0.19 0.00 0.48 0.00 0.00 55.95 57.01 2yr3 s SER 2 Cb 0.00 -2.33 -0.04 0.00 0.10 0.00 0.00 66.02 63.75 2yr3 s SER 2 CO 0.00 -0.23 1.07 -1.20 0.98 0.00 0.00 173.24 173.86 2yr3 n SER 3 N 4.88 -0.66 -4.16 7.02 7.64 -1.26 -4.24 113.62 122.84 2yr3 n SER 3 Ca -0.03 1.22 -0.29 0.00 1.01 0.00 0.00 58.87 60.78 2yr3 n SER 3 Cb 0.50 -0.20 -0.17 0.00 -1.01 0.00 0.00 64.21 63.34 2yr3 n SER 3 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 2yr3 s GLY 4 N -2.40 1.12 -0.95 0.23 0.00 -1.26 -5.07 107.32 99.00 2yr3 s GLY 4 Ca -0.08 -0.78 -0.24 0.00 0.00 0.00 0.00 44.72 43.62 2yr3 s GLY 4 CO 0.39 -0.22 1.44 -0.56 0.00 0.00 0.00 173.10 174.14 2yr3 s SER 5 N 0.37 6.35 0.32 1.64 0.01 -1.26 -4.95 113.70 116.17 2yr3 s SER 5 Ca -0.15 -1.16 0.04 0.00 1.31 0.00 0.00 55.95 55.98 2yr3 s SER 5 Cb -0.16 -2.57 -0.06 0.00 0.21 0.00 0.00 66.02 63.44 2yr3 s SER 5 CO 0.06 -1.65 0.06 -0.94 0.41 0.00 0.00 173.24 171.18 2yr3 s SER 6 N 4.86 2.27 0.00 2.44 1.04 -1.26 -5.15 113.70 117.90 2yr3 s SER 6 Ca 0.45 -1.37 0.00 0.00 0.48 0.00 0.00 55.95 55.51 2yr3 s SER 6 Cb -0.02 -0.06 0.00 0.00 0.10 0.00 0.00 66.02 66.03 2yr3 s SER 6 CO -0.03 -0.61 0.00 0.61 0.98 0.00 0.00 173.24 174.18 2yr3 n GLY 7 N -0.66 -2.62 3.14 7.32 0.00 -1.26 -5.05 105.19 106.06 2yr3 n GLY 7 Ca -0.02 -0.35 -0.13 0.00 0.00 0.00 0.00 46.02 45.52 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 0.00 0.35 1.41 1.61 -2.45 -1.26 -5.16 119.30 113.80 2yr3 s MET 8 Ca 0.00 0.18 -0.22 0.00 -1.25 0.00 0.00 55.69 54.40 2yr3 s MET 8 Cb 0.00 0.16 0.36 0.00 1.25 0.00 0.00 34.83 36.61 2yr3 s MET 8 CO 0.00 -0.06 0.93 -1.21 1.05 0.00 0.00 175.02 175.73 2yr3 s GLU 9 N -0.24 -2.84 0.18 4.11 8.01 -1.26 -5.03 118.70 121.64 2yr3 s GLU 9 Ca -0.03 0.21 -0.20 0.00 0.01 0.00 0.00 54.97 54.95 2yr3 s GLU 9 Cb -0.03 -1.38 0.05 0.00 -4.31 0.00 0.00 34.13 28.46 2yr3 s GLU 9 CO 0.01 -4.83 0.55 0.14 0.01 0.00 0.00 175.26 171.14 2yr3 s VAL 10 N -2.27 0.02 0.35 2.63 -7.23 -0.73 -4.93 120.40 108.24 2yr3 s VAL 10 Ca 0.69 -0.43 -0.10 0.00 -1.81 0.00 0.00 61.98 60.33 2yr3 s VAL 10 Cb -0.14 -1.29 -0.07 0.00 0.56 0.00 0.00 36.38 35.44 2yr3 s VAL 10 CO 0.59 -0.09 0.69 0.00 -0.31 0.00 0.00 175.10 175.98 2yr3 s ALA 11 N -3.81 3.43 0.33 1.32 0.00 -1.26 -1.69 121.76 120.07 2yr3 s ALA 11 Ca 0.05 -0.25 -0.28 0.00 0.00 0.00 0.00 51.96 51.48 2yr3 s ALA 11 Cb -0.01 -2.60 -0.10 0.00 0.00 0.00 0.00 23.12 20.41 2yr3 s ALA 11 CO -0.08 0.15 1.22 -1.25 0.00 0.00 0.00 175.76 175.80 2yr3 s PRO 12 N -3.54 4.37 -0.24 0.00 0.04 -1.26 -4.13 135.00 130.25 2yr3 s PRO 12 Ca 0.50 2.02 -0.22 0.00 0.04 0.00 0.00 61.00 63.33 2yr3 s PRO 12 Cb -0.10 -3.02 0.06 0.00 0.04 0.00 0.00 34.50 31.48 2yr3 s PRO 12 CO 0.28 -0.10 0.64 -1.12 0.04 0.00 0.00 177.00 176.74 2yr3 s SER 13 N -0.74 -0.68 -0.39 6.66 0.01 -1.00 -4.66 113.70 112.91 2yr3 s SER 13 Ca 0.49 1.30 -0.19 0.00 1.31 0.00 0.00 55.95 58.86 2yr3 s SER 13 Cb -0.36 1.31 0.01 0.00 0.21 0.00 0.00 66.02 67.19 2yr3 s SER 13 CO 0.46 -0.22 0.58 -0.36 0.41 0.00 0.00 173.24 174.11 2yr3 s PHE 14 N 0.38 3.13 0.02 2.43 0.08 -1.26 -0.60 117.98 122.16 2yr3 s PHE 14 Ca -0.00 0.10 -0.18 0.00 0.12 0.00 0.00 56.93 56.97 2yr3 s PHE 14 Cb -0.05 -3.11 -0.27 0.00 -0.57 0.00 0.00 43.02 39.02 2yr3 s PHE 14 CO 0.00 -0.68 1.08 1.03 -0.10 0.00 0.00 175.22 176.55 2yr3 h SER 15 N 8.62 0.69 -2.29 1.36 0.87 -1.83 -3.39 113.55 117.58 2yr3 h SER 15 Ca -0.27 -0.81 -0.59 0.00 -1.23 0.00 0.00 61.79 58.89 2yr3 h SER 15 Cb 1.11 -0.22 -0.40 0.00 -0.44 0.00 0.00 62.40 62.45 2yr3 h SER 15 CO 0.83 1.43 -0.81 -1.20 -0.53 0.00 0.00 176.83 176.55 2yr3 n SER 16 N -4.01 1.91 -4.19 6.23 7.64 -1.20 -5.01 113.62 114.99 2yr3 n SER 16 Ca -0.12 -3.02 -0.35 0.00 1.01 0.00 0.00 58.87 56.39 2yr3 n SER 16 Cb 0.83 -0.66 0.08 0.00 -1.01 0.00 0.00 64.21 63.46 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 1.47 0.00 -1.83 0.44 0.24 -1.26 -3.51 118.33 113.87 2yr3 n VAL 17 Ca 0.25 -0.33 -0.34 0.00 -2.04 0.00 0.00 64.34 61.88 2yr3 n VAL 17 Cb 0.45 -0.29 0.04 0.00 -1.47 0.00 0.00 33.84 32.57 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 3.70 3.49 -0.01 1.34 1.43 -1.26 -4.92 118.68 122.45 2yr3 s LEU 18 Ca 0.48 2.15 0.03 0.00 -1.03 0.00 0.00 54.13 55.75 2yr3 s LEU 18 Cb -0.18 -4.57 -0.00 0.00 0.03 0.00 0.00 46.19 41.47 2yr3 s LEU 18 CO 0.75 -1.66 -0.08 -0.54 0.23 0.00 0.00 176.35 175.04 2yr3 s LYS 19 N -3.79 0.78 0.24 1.70 -0.14 -1.26 -4.84 119.74 112.43 2yr3 s LYS 19 Ca 0.71 -0.29 -0.24 0.00 -1.36 0.00 0.00 55.97 54.79 2yr3 s LYS 19 Cb -0.24 -0.75 -0.15 0.00 -1.68 0.00 0.00 37.83 35.01 2yr3 s LYS 19 CO 0.38 0.15 0.36 -0.40 -0.76 0.00 0.00 175.35 175.08 2yr3 n ASP 20 N 3.06 -1.59 -3.93 2.83 5.75 -1.26 -4.91 116.55 116.51 2yr3 n ASP 20 Ca -0.15 0.95 -0.10 0.00 -0.01 0.00 0.00 54.79 55.47 2yr3 n ASP 20 Cb 0.56 -0.85 -0.12 0.00 -1.03 0.00 0.00 41.12 39.68 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 -0.85 2.94 0.03 0.00 0.00 -1.26 -2.28 121.76 120.33 2yr3 s ALA 22 Ca -0.09 -0.86 0.01 0.00 0.00 0.00 0.00 51.96 51.01 2yr3 s ALA 22 Cb -0.06 -1.35 -0.02 0.00 0.00 0.00 0.00 23.12 21.70 2yr3 s ALA 22 CO -0.00 0.40 -0.05 0.54 0.00 0.00 0.00 175.76 176.65 2yr3 s VAL 23 N -0.21 0.27 0.16 0.00 0.11 -1.05 -5.03 120.40 114.63 2yr3 s VAL 23 Ca 0.03 -0.91 -0.12 0.00 -2.93 0.00 0.00 61.98 58.05 2yr3 s VAL 23 Cb -0.13 -0.37 -0.07 0.00 -1.53 0.00 0.00 36.38 34.28 2yr3 s VAL 23 CO 0.03 -0.42 0.52 -0.63 -3.33 0.00 0.00 175.10 171.27 2yr3 s ILE 24 N -1.32 4.92 -0.17 7.04 1.09 -1.26 0.01 121.20 131.51 2yr3 s ILE 24 Ca -0.13 0.66 -0.32 0.00 -1.10 0.00 0.00 60.65 59.76 2yr3 s ILE 24 Cb -0.09 -3.69 -0.10 0.00 -1.06 0.00 0.00 42.46 37.52 2yr3 s ILE 24 CO -0.00 0.16 2.04 1.21 -0.10 0.00 0.00 174.94 178.25 2yr3 n GLU 25 N 0.56 1.96 0.00 2.79 2.13 -1.26 -0.85 120.64 125.96 2yr3 n GLU 25 Ca -0.04 0.65 0.00 0.00 0.66 0.00 0.00 57.16 58.43 2yr3 n GLU 25 Cb 0.52 -2.79 0.00 0.00 0.27 0.00 0.00 31.44 29.44 2yr3 n GLU 25 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 2yr3 n GLY 26 N 5.22 0.69 4.01 8.31 0.00 -1.22 -5.05 105.19 117.15 2yr3 n GLY 26 Ca 0.28 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 46.12 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 -0.62 2.70 0.17 1.61 -1.52 -0.03 -4.76 119.66 117.21 2yr3 s GLN 27 Ca 0.00 -1.23 0.10 0.00 -1.95 0.00 0.00 55.36 52.28 2yr3 s GLN 27 Cb 0.00 -2.70 -0.04 0.00 -0.22 0.00 0.00 33.01 30.05 2yr3 s GLN 27 CO 0.00 -0.42 -0.16 0.16 -0.25 0.00 0.00 175.29 174.61 2yr3 s ASP 28 N -4.41 3.90 -0.23 5.90 1.47 -1.26 -1.16 116.67 120.89 2yr3 s ASP 28 Ca 0.56 -0.66 -0.19 0.00 1.18 0.00 0.00 52.55 53.44 2yr3 s ASP 28 Cb -0.09 -0.53 0.06 0.00 -0.34 0.00 0.00 42.92 42.02 2yr3 s ASP 28 CO 0.35 0.13 0.59 0.72 0.68 0.00 0.00 175.17 177.64 2yr3 s PHE 29 N -1.53 -0.70 -0.37 2.11 -0.12 -1.03 -5.02 117.98 111.32 2yr3 s PHE 29 Ca 0.22 1.64 0.04 0.00 -0.05 0.00 0.00 56.93 58.77 2yr3 s PHE 29 Cb -0.09 0.28 0.11 0.00 -0.63 0.00 0.00 43.02 42.69 2yr3 s PHE 29 CO 0.12 -0.35 0.09 0.54 -0.05 0.00 0.00 175.22 175.57 2yr3 s VAL 30 N 0.59 2.21 -0.36 -2.49 0.11 -1.26 -1.06 120.40 118.13 2yr3 s VAL 30 Ca -0.02 -2.43 -0.33 0.00 -2.93 0.00 0.00 61.98 56.26 2yr3 s VAL 30 Cb -0.05 -2.62 -0.10 0.00 -1.53 0.00 0.00 36.38 32.08 2yr3 s VAL 30 CO -0.03 -0.64 2.23 0.18 -3.33 0.00 0.00 175.10 173.50 2yr3 n LEU 31 N 4.11 2.26 -4.62 2.54 4.77 -1.08 -4.63 117.00 120.34 2yr3 n LEU 31 Ca 0.04 0.31 -0.34 0.00 -0.03 0.00 0.00 56.01 55.98 2yr3 n LEU 31 Cb 0.40 -1.32 -0.10 0.00 -2.33 0.00 0.00 43.42 40.07 2yr3 n LEU 31 CO 0.23 -0.78 -0.32 -1.58 -1.33 0.00 0.00 177.39 173.62 2yr3 s GLN 32 N 6.47 3.27 0.08 3.23 0.74 -1.26 -1.88 119.66 130.31 2yr3 s GLN 32 Ca 1.08 -0.43 -0.13 0.00 0.05 0.00 0.00 55.36 55.93 2yr3 s GLN 32 Cb -0.75 -2.87 0.02 0.00 1.10 0.00 0.00 33.01 30.52 2yr3 s GLN 32 CO 0.45 0.53 0.31 0.00 -0.55 0.00 0.00 175.29 176.03 2yr3 s SER 34 N -2.54 4.49 -0.13 0.00 0.15 -1.23 -2.10 113.70 112.34 2yr3 s SER 34 Ca 0.01 -0.14 -0.06 0.00 0.70 0.00 0.00 55.95 56.46 2yr3 s SER 34 Cb 0.02 -1.41 0.06 0.00 -1.71 0.00 0.00 66.02 62.97 2yr3 s SER 34 CO -0.08 0.26 0.29 0.54 1.20 0.00 0.00 173.24 175.45 2yr3 s VAL 35 N -0.21 -0.23 0.64 4.45 0.11 -1.08 -2.25 120.40 121.82 2yr3 s VAL 35 Ca 0.02 0.19 0.07 0.00 -2.93 0.00 0.00 61.98 59.34 2yr3 s VAL 35 Cb -0.13 -0.46 0.11 0.00 -1.53 0.00 0.00 36.38 34.37 2yr3 s VAL 35 CO 0.03 0.08 0.88 -0.13 -3.33 0.00 0.00 175.10 172.63 2yr3 s ARG 36 N 1.83 2.03 0.00 1.54 0.52 0.23 -4.71 118.95 120.38 2yr3 s ARG 36 Ca -0.05 -1.59 0.00 0.00 -0.52 0.00 0.00 55.73 53.57 2yr3 s ARG 36 Cb -0.11 -2.55 0.00 0.00 0.52 0.00 0.00 34.95 32.81 2yr3 s ARG 36 CO -0.09 -1.13 0.00 0.41 0.02 0.00 0.00 175.30 174.51 2yr3 n GLY 37 N -2.47 3.42 3.60 -3.53 0.00 -1.26 -2.37 105.19 102.59 2yr3 n GLY 37 Ca 0.17 -1.63 -0.01 0.00 0.00 0.00 0.00 46.02 44.55 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 -0.78 0.76 2.61 2.01 -0.68 -3.96 115.64 113.60 2yr3 s THR 38 Ca 0.00 0.00 -0.11 0.00 0.31 0.00 0.00 61.69 61.89 2yr3 s THR 38 Cb 0.00 -1.00 0.05 0.00 0.01 0.00 0.00 72.50 71.56 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 2.64 2.33 -0.06 4.92 0.04 -1.26 -1.77 135.00 141.84 2yr3 s PRO 39 Ca -0.06 1.20 -0.40 0.00 0.04 0.00 0.00 61.00 61.78 2yr3 s PRO 39 Cb -0.10 -1.90 -0.20 0.00 0.04 0.00 0.00 34.50 32.34 2yr3 s PRO 39 CO -0.19 -1.59 1.12 1.55 0.04 0.00 0.00 177.00 177.93 2yr3 n VAL 40 N -3.36 0.00 -1.85 -0.36 3.14 -1.25 -4.77 118.33 109.88 2yr3 n VAL 40 Ca 0.09 0.00 -0.33 0.00 -2.96 0.00 0.00 64.34 61.14 2yr3 n VAL 40 Cb 0.53 -0.06 0.04 0.00 -1.06 0.00 0.00 33.84 33.28 2yr3 n VAL 40 CO 0.00 0.00 0.00 -2.16 -6.46 0.00 0.00 176.83 168.21 2yr3 s PRO 41 N 0.39 2.90 0.08 1.45 0.04 -1.26 -4.88 135.00 133.72 2yr3 s PRO 41 Ca 0.91 1.43 -0.30 0.00 0.04 0.00 0.00 61.00 63.08 2yr3 s PRO 41 Cb -1.28 -1.96 -0.05 0.00 0.04 0.00 0.00 34.50 31.25 2yr3 s PRO 41 CO 0.59 -1.18 1.09 1.03 0.04 0.00 0.00 177.00 178.58 2yr3 s ARG 42 N -3.95 4.53 -0.43 4.56 3.00 -0.79 -4.80 118.95 121.06 2yr3 s ARG 42 Ca 0.68 1.63 -0.17 0.00 0.00 0.00 0.00 55.73 57.88 2yr3 s ARG 42 Cb -0.21 -3.36 0.03 0.00 0.00 0.00 0.00 34.95 31.40 2yr3 s ARG 42 CO 0.39 -0.08 0.42 0.42 0.00 0.00 0.00 175.30 176.45 2yr3 s ILE 43 N 0.64 5.12 -0.18 1.52 -1.09 -1.26 -3.68 121.20 122.27 2yr3 s ILE 43 Ca 0.54 -0.47 -0.01 0.00 -2.23 0.00 0.00 60.65 58.47 2yr3 s ILE 43 Cb -0.27 -4.05 0.05 0.00 -1.58 0.00 0.00 42.46 36.62 2yr3 s ILE 43 CO 0.30 -0.44 -0.01 -0.89 -1.23 0.00 0.00 174.94 172.66 2yr3 s THR 44 N 2.05 0.88 -0.09 2.92 2.01 -1.18 -5.00 115.64 117.23 2yr3 s THR 44 Ca 0.10 -0.61 -0.18 0.00 0.31 0.00 0.00 61.69 61.32 2yr3 s THR 44 Cb -0.18 -1.18 -0.05 0.00 0.01 0.00 0.00 72.50 71.10 2yr3 s THR 44 CO 0.12 -0.01 0.47 0.26 -0.69 0.00 0.00 174.62 174.77 2yr3 s TRP 45 N 1.72 3.56 -0.03 4.92 0.52 -1.26 -2.21 118.94 126.15 2yr3 s TRP 45 Ca -0.00 0.92 0.06 0.00 0.02 0.00 0.00 56.10 57.09 2yr3 s TRP 45 Cb -0.16 -2.51 -0.01 0.00 -1.15 0.00 0.00 33.47 29.64 2yr3 s TRP 45 CO -0.07 0.26 -0.20 -0.51 0.02 0.00 0.00 176.95 176.44 2yr3 s LEU 46 N 0.30 2.00 -0.23 2.99 1.02 -1.18 -1.62 118.68 121.95 2yr3 s LEU 46 Ca 0.26 -0.39 0.00 0.00 0.02 0.00 0.00 54.13 54.02 2yr3 s LEU 46 Cb -0.16 -1.08 0.03 0.00 0.02 0.00 0.00 46.19 45.00 2yr3 s LEU 46 CO 0.11 0.21 -0.11 -0.22 0.02 0.00 0.00 176.35 176.37 2yr3 s LEU 47 N -0.22 2.98 -1.12 1.79 2.96 0.13 -2.07 118.68 123.13 2yr3 s LEU 47 Ca 0.01 -0.94 -0.06 0.00 -0.22 0.00 0.00 54.13 52.92 2yr3 s LEU 47 Cb -0.10 -1.59 0.01 0.00 0.50 0.00 0.00 46.19 45.00 2yr3 s LEU 47 CO 0.01 -0.11 0.97 0.59 -1.32 0.00 0.00 176.35 176.50 2yr3 n ASN 48 N 4.60 -5.01 -2.07 3.68 3.02 -1.24 -2.70 115.26 115.54 2yr3 n ASN 48 Ca -0.17 -0.47 -0.13 0.00 -0.03 0.00 0.00 54.58 53.78 2yr3 n ASN 48 Cb 0.47 -4.35 0.03 0.00 -0.61 0.00 0.00 39.78 35.32 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 -1.65 0.05 3.08 7.41 0.00 -1.26 -5.03 105.19 107.79 2yr3 n GLY 49 Ca -0.04 -0.20 -0.12 0.00 0.00 0.00 0.00 46.02 45.66 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 -5.50 0.23 0.16 1.61 -0.21 -1.10 -5.14 119.66 109.72 2yr3 s GLN 50 Ca 0.26 0.53 -0.30 0.00 0.02 0.00 0.00 55.36 55.87 2yr3 s GLN 50 Cb -0.12 -0.08 -0.08 0.00 1.00 0.00 0.00 33.01 33.73 2yr3 s GLN 50 CO 0.32 -0.15 1.33 -1.25 -2.12 0.00 0.00 175.29 173.42 2yr3 s PRO 51 N 1.14 4.37 0.04 2.91 0.04 -1.26 0.20 135.00 142.45 2yr3 s PRO 51 Ca -0.08 2.04 -0.19 0.00 0.04 0.00 0.00 61.00 62.81 2yr3 s PRO 51 Cb -0.09 -3.22 -0.06 0.00 0.04 0.00 0.00 34.50 31.16 2yr3 s PRO 51 CO -0.08 -0.31 0.56 0.42 0.04 0.00 0.00 177.00 177.63 2yr3 s ILE 52 N 0.48 4.81 -0.19 0.56 1.01 -0.64 -4.90 121.20 122.33 2yr3 s ILE 52 Ca 0.59 1.18 -0.06 0.00 0.00 0.00 0.00 60.65 62.37 2yr3 s ILE 52 Cb -0.36 -3.89 -0.10 0.00 0.01 0.00 0.00 42.46 38.12 2yr3 s ILE 52 CO 0.35 0.52 -0.22 0.00 0.00 0.00 0.00 174.94 175.59 2yr3 n GLN 53 N 2.00 0.43 0.00 2.79 10.64 -1.26 -4.43 117.38 127.56 2yr3 n GLN 53 Ca -0.10 0.15 0.09 0.00 -1.83 0.00 0.00 57.00 55.31 2yr3 n GLN 53 Cb 0.51 -1.27 0.51 0.00 -0.86 0.00 0.00 30.24 29.14 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 -3.56 0.00 -1.93 2.61 4.11 -1.26 -4.72 117.16 112.40 2yr3 n TYR 54 Ca -0.37 0.00 -0.43 0.00 -0.00 0.00 0.00 57.90 57.11 2yr3 n TYR 54 Cb 0.80 0.00 -0.03 0.00 -0.00 0.00 0.00 39.34 40.12 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 -2.00 2.81 -0.15 -3.48 0.00 -1.26 -4.85 121.76 112.82 2yr3 s ALA 55 Ca 0.26 0.31 -0.01 0.00 0.00 0.00 0.00 51.96 52.52 2yr3 s ALA 55 Cb 0.12 -4.04 0.07 0.00 0.00 0.00 0.00 23.12 19.27 2yr3 s ALA 55 CO 0.20 -2.72 2.15 0.54 0.00 0.00 0.00 175.76 175.93 2yr3 n ARG 56 N 8.51 1.46 -1.72 0.00 1.74 -1.26 -4.95 116.66 120.45 2yr3 n ARG 56 Ca 0.24 -0.82 -0.43 0.00 -0.77 0.00 0.00 57.85 56.07 2yr3 n ARG 56 Cb 0.47 -1.37 -0.01 0.00 -1.02 0.00 0.00 32.46 30.52 2yr3 n ARG 56 CO 0.00 0.00 0.00 -1.13 -1.52 0.00 0.00 177.63 174.98 2yr3 n SER 57 N 1.06 3.17 -3.78 0.55 3.41 -1.26 -4.59 113.62 112.18 2yr3 n SER 57 Ca 0.18 1.18 -0.27 0.00 -0.26 0.00 0.00 58.87 59.70 2yr3 n SER 57 Cb 0.56 -1.52 -0.17 0.00 -0.26 0.00 0.00 64.21 62.83 2yr3 n SER 57 CO 0.00 0.00 0.00 0.42 -0.16 0.00 0.00 175.04 175.30 2yr3 s THR 58 N -0.64 0.64 -0.37 6.66 -4.23 0.11 -4.97 115.64 112.84 2yr3 s THR 58 Ca 0.60 -0.47 -0.13 0.00 -1.18 0.00 0.00 61.69 60.50 2yr3 s THR 58 Cb -0.56 -1.02 0.00 0.00 1.34 0.00 0.00 72.50 72.27 2yr3 s THR 58 CO 0.57 -0.06 0.26 0.00 -0.54 0.00 0.00 174.62 174.84 2yr3 s GLU 60 N 1.69 2.90 -1.69 0.00 8.01 -0.81 -4.70 118.70 124.10 2yr3 s GLU 60 Ca 0.05 -0.87 -0.17 0.00 0.01 0.00 0.00 54.97 53.99 2yr3 s GLU 60 Cb -0.18 -2.29 0.15 0.00 -4.31 0.00 0.00 34.13 27.50 2yr3 s GLU 60 CO 0.10 0.26 0.77 0.00 0.01 0.00 0.00 175.26 176.39 2yr3 n ALA 61 N 3.30 -1.30 -1.78 5.21 0.00 -1.26 0.73 120.51 125.41 2yr3 n ALA 61 Ca -0.18 -0.02 -0.06 0.00 0.00 0.00 0.00 53.44 53.17 2yr3 n ALA 61 Cb 0.53 -3.38 -0.01 0.00 0.00 0.00 0.00 19.45 16.58 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 -1.44 0.38 2.98 0.00 0.00 -1.26 -5.00 105.19 100.85 2yr3 n GLY 62 Ca 0.05 -0.68 -0.31 0.00 0.00 0.00 0.00 46.02 45.08 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 -2.28 2.69 0.08 1.61 1.01 0.22 -2.65 120.40 121.08 2yr3 s VAL 63 Ca 0.00 -3.13 -0.31 0.00 0.00 0.00 0.00 61.98 58.55 2yr3 s VAL 63 Cb 0.00 -2.87 -0.06 0.00 0.00 0.00 0.00 36.38 33.45 2yr3 s VAL 63 CO 0.00 -0.78 1.20 0.00 0.00 0.00 0.00 175.10 175.52 2yr3 s ALA 64 N -0.08 3.40 -0.03 5.51 0.00 -0.89 -1.93 121.76 127.73 2yr3 s ALA 64 Ca 0.16 0.86 -0.02 0.00 0.00 0.00 0.00 51.96 52.96 2yr3 s ALA 64 Cb -0.24 -3.44 0.02 0.00 0.00 0.00 0.00 23.12 19.45 2yr3 s ALA 64 CO -0.02 -0.42 0.07 -1.21 0.00 0.00 0.00 175.76 174.19 2yr3 s GLU 65 N 0.86 0.06 -0.40 0.00 2.02 -1.04 -1.51 118.70 118.69 2yr3 s GLU 65 Ca 0.58 0.15 0.03 0.00 0.02 0.00 0.00 54.97 55.75 2yr3 s GLU 65 Cb -0.30 -0.05 0.11 0.00 0.10 0.00 0.00 34.13 33.99 2yr3 s GLU 65 CO 0.30 -0.06 0.13 -1.17 0.02 0.00 0.00 175.26 174.48 2yr3 s LEU 66 N 0.39 4.10 -0.04 1.80 2.96 -0.79 -0.71 118.68 126.39 2yr3 s LEU 66 Ca -0.03 -2.37 -0.30 0.00 -0.22 0.00 0.00 54.13 51.21 2yr3 s LEU 66 Cb -0.04 -1.47 -0.05 0.00 0.50 0.00 0.00 46.19 45.12 2yr3 s LEU 66 CO -0.01 -0.33 1.55 -1.00 -1.32 0.00 0.00 176.35 175.23 2yr3 s HIS 67 N 0.61 2.35 -0.37 5.38 3.76 -1.26 -2.63 115.29 123.13 2yr3 s HIS 67 Ca 0.13 0.45 0.02 0.00 -0.15 0.00 0.00 55.06 55.51 2yr3 s HIS 67 Cb -0.21 -3.81 0.11 0.00 1.11 0.00 0.00 32.58 29.77 2yr3 s HIS 67 CO -0.07 -3.27 0.12 0.42 -0.85 0.00 0.00 174.74 171.09 2yr3 s ILE 68 N 3.40 1.65 0.45 0.60 -1.09 -0.23 -4.71 121.20 121.27 2yr3 s ILE 68 Ca 0.69 -2.14 -0.10 0.00 -2.23 0.00 0.00 60.65 56.87 2yr3 s ILE 68 Cb -0.32 -2.20 -0.06 0.00 -1.58 0.00 0.00 42.46 38.30 2yr3 s ILE 68 CO 0.27 -0.70 0.82 0.00 -1.23 0.00 0.00 174.94 174.10 2yr3 s GLN 69 N 0.94 3.73 -1.16 2.79 0.00 -1.26 -2.45 119.66 122.25 2yr3 s GLN 69 Ca 0.12 0.49 -0.02 0.00 -0.00 0.00 0.00 55.36 55.96 2yr3 s GLN 69 Cb -0.20 -2.33 -0.02 0.00 0.00 0.00 0.00 33.01 30.46 2yr3 s GLN 69 CO -0.12 -0.15 0.98 -0.25 0.00 0.00 0.00 175.29 175.75 2yr3 n ASP 70 N -1.67 -3.35 -4.54 12.60 9.92 -1.24 -4.78 116.55 123.49 2yr3 n ASP 70 Ca 0.03 -0.65 -0.23 0.00 -0.53 0.00 0.00 54.79 53.41 2yr3 n ASP 70 Cb 0.54 -5.15 -0.10 0.00 -0.64 0.00 0.00 41.12 35.78 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 -3.88 0.59 -2.10 2.24 0.00 -0.31 -4.86 120.51 112.20 2yr3 n ALA 71 Ca -0.23 -1.07 -0.30 0.00 0.00 0.00 0.00 53.44 51.84 2yr3 n ALA 71 Cb 0.66 -3.01 -0.03 0.00 0.00 0.00 0.00 19.45 17.07 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 11.00 3.74 0.13 0.00 1.43 -1.26 -3.41 118.68 130.31 2yr3 s LEU 72 Ca 1.05 1.23 0.19 0.00 -1.03 0.00 0.00 54.13 55.57 2yr3 s LEU 72 Cb -0.38 -4.14 0.80 0.00 0.03 0.00 0.00 46.19 42.50 2yr3 s LEU 72 CO 0.25 -0.48 1.58 -0.81 0.23 0.00 0.00 176.35 177.13 2yr3 n PRO 73 N -1.51 0.10 0.00 1.29 -0.04 -1.26 -1.95 135.00 131.63 2yr3 n PRO 73 Ca 0.03 0.34 0.11 0.00 -0.04 0.00 0.00 63.50 63.95 2yr3 n PRO 73 Cb 0.54 -1.69 0.05 0.00 -0.04 0.00 0.00 33.50 32.36 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 -1.87 1.05 0.01 0.54 0.28 -1.26 -4.16 120.64 115.23 2yr3 n GLU 74 Ca 0.03 -0.84 -0.04 0.00 -0.16 0.00 0.00 57.16 56.15 2yr3 n GLU 74 Cb 0.20 -1.48 -0.11 0.00 1.43 0.00 0.00 31.44 31.47 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 -0.24 0.86 -4.62 -1.84 8.00 -0.82 -4.92 116.55 112.96 2yr3 n ASP 75 Ca 0.09 0.40 -0.48 0.00 0.71 0.00 0.00 54.79 55.51 2yr3 n ASP 75 Cb 0.44 0.06 -0.04 0.00 -0.02 0.00 0.00 41.12 41.55 2yr3 n ASP 75 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 2yr3 n HIS 76 N -2.96 1.77 -0.35 1.24 1.44 -1.23 -4.88 115.22 110.26 2yr3 n HIS 76 Ca -0.13 0.52 0.00 0.00 -2.01 0.00 0.00 57.72 56.10 2yr3 n HIS 76 Cb 0.94 -2.39 0.00 0.00 0.12 0.00 0.00 29.99 28.66 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 2.46 2.76 2.93 -1.39 0.00 -1.26 -5.06 105.19 105.63 2yr3 n GLY 77 Ca 0.15 -0.16 -0.31 0.00 0.00 0.00 0.00 46.02 45.71 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 -0.02 2.00 -0.03 2.61 2.01 -1.26 -3.59 115.64 117.35 2yr3 s THR 78 Ca 0.00 -2.32 -0.30 0.00 0.31 0.00 0.00 61.69 59.38 2yr3 s THR 78 Cb 0.00 -2.46 -0.03 0.00 0.01 0.00 0.00 72.50 70.02 2yr3 s THR 78 CO 0.00 -0.66 1.11 -0.31 -0.69 0.00 0.00 174.62 174.06 2yr3 s TYR 79 N 0.83 3.42 -0.36 4.92 2.02 -1.14 -3.64 117.35 123.41 2yr3 s TYR 79 Ca 0.12 1.43 0.03 0.00 -0.37 0.00 0.00 57.07 58.28 2yr3 s TYR 79 Cb -0.20 -3.30 0.10 0.00 -0.40 0.00 0.00 41.96 38.16 2yr3 s TYR 79 CO -0.10 -0.77 0.09 0.99 -1.57 0.00 0.00 175.55 174.20 2yr3 s THR 80 N 1.67 1.96 -0.59 -0.71 2.01 -0.88 -1.59 115.64 117.51 2yr3 s THR 80 Ca 0.54 -2.25 -0.27 0.00 0.31 0.00 0.00 61.69 60.02 2yr3 s THR 80 Cb -0.23 -2.44 0.03 0.00 0.01 0.00 0.00 72.50 69.87 2yr3 s THR 80 CO 0.24 -0.65 1.15 0.00 -0.69 0.00 0.00 174.62 174.66 2yr3 s LEU 82 N 4.81 4.12 -0.32 0.00 2.96 -0.94 -2.50 118.68 126.81 2yr3 s LEU 82 Ca 0.40 0.41 0.03 0.00 -0.22 0.00 0.00 54.13 54.75 2yr3 s LEU 82 Cb -0.09 -2.69 0.09 0.00 0.50 0.00 0.00 46.19 44.01 2yr3 s LEU 82 CO 0.23 -0.37 0.04 0.00 -1.32 0.00 0.00 176.35 174.93 2yr3 s ALA 83 N 2.40 2.54 0.10 5.97 0.00 0.30 -3.09 121.76 129.97 2yr3 s ALA 83 Ca 0.22 -2.21 0.05 0.00 0.00 0.00 0.00 51.96 50.02 2yr3 s ALA 83 Cb -0.15 -1.83 -0.03 0.00 0.00 0.00 0.00 23.12 21.11 2yr3 s ALA 83 CO 0.10 -1.60 -0.13 -1.83 0.00 0.00 0.00 175.76 172.31 2yr3 s GLU 84 N 1.09 0.89 0.17 0.00 -1.05 -1.25 -1.72 118.70 116.84 2yr3 s GLU 84 Ca 0.08 -1.11 0.04 0.00 -0.15 0.00 0.00 54.97 53.83 2yr3 s GLU 84 Cb -0.19 -0.75 -0.01 0.00 -0.44 0.00 0.00 34.13 32.73 2yr3 s GLU 84 CO -0.11 0.15 0.15 0.27 0.95 0.00 0.00 175.26 176.67 2yr3 n ASN 85 N 0.82 -0.38 0.16 0.83 0.23 0.24 -1.89 115.26 115.27 2yr3 n ASN 85 Ca -0.18 -2.15 0.11 0.00 -0.53 0.00 0.00 54.58 51.84 2yr3 n ASN 85 Cb 0.56 0.89 0.58 0.00 -2.08 0.00 0.00 39.78 39.73 2yr3 n ASN 85 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 2yr3 n ALA 86 N -1.80 1.17 -0.44 -2.53 0.00 -1.26 -3.55 120.51 112.10 2yr3 n ALA 86 Ca -0.06 0.18 0.00 0.00 0.00 0.00 0.00 53.44 53.56 2yr3 n ALA 86 Cb 0.32 -1.34 0.00 0.00 0.00 0.00 0.00 19.45 18.43 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 -2.28 0.62 0.00 0.00 7.99 -1.26 -5.08 117.00 116.99 2yr3 n LEU 87 Ca -0.01 0.13 0.00 0.00 -0.01 0.00 0.00 56.01 56.13 2yr3 n LEU 87 Cb 0.07 -0.28 0.00 0.00 -0.11 0.00 0.00 43.42 43.10 2yr3 n LEU 87 CO 0.12 -0.28 0.00 0.61 -1.51 0.00 0.00 177.39 176.33 2yr3 n GLY 88 N 2.07 5.25 3.38 -0.72 0.00 -1.23 -4.98 105.19 108.95 2yr3 n GLY 88 Ca 0.00 -1.93 -0.09 0.00 0.00 0.00 0.00 46.02 43.99 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 -0.80 0.48 -0.00 1.61 -2.07 -1.26 -0.59 119.66 117.02 2yr3 s GLN 89 Ca 0.00 0.93 -0.04 0.00 -1.82 0.00 0.00 55.36 54.42 2yr3 s GLN 89 Cb 0.00 0.05 -0.00 0.00 -1.09 0.00 0.00 33.01 31.97 2yr3 s GLN 89 CO 0.00 -0.16 0.08 0.14 -1.32 0.00 0.00 175.29 174.03 2yr3 s VAL 90 N 1.55 0.07 0.01 3.63 -7.23 -0.70 -4.97 120.40 112.75 2yr3 s VAL 90 Ca -0.09 -0.57 0.01 0.00 -1.81 0.00 0.00 61.98 59.51 2yr3 s VAL 90 Cb -0.08 -0.32 -0.01 0.00 0.56 0.00 0.00 36.38 36.54 2yr3 s VAL 90 CO -0.15 -0.31 -0.03 -0.55 -0.31 0.00 0.00 175.10 173.75 2yr3 s SER 91 N -1.03 0.29 0.10 4.85 0.15 -1.26 -0.54 113.70 116.26 2yr3 s SER 91 Ca -0.11 -0.23 0.05 0.00 0.70 0.00 0.00 55.95 56.36 2yr3 s SER 91 Cb -0.06 0.02 -0.03 0.00 -1.71 0.00 0.00 66.02 64.23 2yr3 s SER 91 CO 0.01 -0.10 -0.14 0.00 1.20 0.00 0.00 173.24 174.21 2yr3 s SER 93 N -2.17 3.48 -0.13 0.00 1.04 -1.26 -1.57 113.70 113.09 2yr3 s SER 93 Ca 0.04 -1.03 -0.08 0.00 0.48 0.00 0.00 55.95 55.37 2yr3 s SER 93 Cb -0.07 -0.28 0.05 0.00 0.10 0.00 0.00 66.02 65.82 2yr3 s SER 93 CO 0.02 0.01 0.32 0.00 0.98 0.00 0.00 173.24 174.58 2yr3 s ALA 94 N -2.56 -0.79 -0.53 5.32 0.00 -0.62 -4.67 121.76 117.90 2yr3 s ALA 94 Ca 0.29 1.22 -0.19 0.00 0.00 0.00 0.00 51.96 53.29 2yr3 s ALA 94 Cb -0.04 -0.75 0.07 0.00 0.00 0.00 0.00 23.12 22.40 2yr3 s ALA 94 CO 0.14 -0.22 0.62 -0.46 0.00 0.00 0.00 175.76 175.84 2yr3 s TRP 95 N 1.22 3.06 -0.05 0.00 -0.11 -1.26 -2.89 118.94 118.89 2yr3 s TRP 95 Ca -0.09 -0.71 -0.07 0.00 1.22 0.00 0.00 56.10 56.46 2yr3 s TRP 95 Cb -0.09 -3.64 -0.04 0.00 -1.50 0.00 0.00 33.47 28.20 2yr3 s TRP 95 CO -0.10 -1.08 0.21 0.08 -4.62 0.00 0.00 176.95 171.44 2yr3 s VAL 96 N 2.53 5.39 -0.07 5.86 1.01 -1.24 -3.86 120.40 130.02 2yr3 s VAL 96 Ca 0.13 0.20 0.03 0.00 0.00 0.00 0.00 61.98 62.34 2yr3 s VAL 96 Cb -0.21 -3.50 0.01 0.00 0.00 0.00 0.00 36.38 32.68 2yr3 s VAL 96 CO 0.10 0.50 -0.15 -0.89 0.00 0.00 0.00 175.10 174.66 2yr3 s THR 97 N -1.16 1.32 -0.24 3.92 2.01 -0.97 -4.23 115.64 116.30 2yr3 s THR 97 Ca 0.21 -0.59 -0.04 0.00 0.31 0.00 0.00 61.69 61.58 2yr3 s THR 97 Cb -0.13 -1.19 -0.00 0.00 0.01 0.00 0.00 72.50 71.19 2yr3 s THR 97 CO 0.11 0.40 -0.01 -0.69 -0.69 0.00 0.00 174.62 173.73 2yr3 s VAL 98 N 0.59 3.46 -2.00 3.82 1.01 -1.26 -2.54 120.40 123.47 2yr3 s VAL 98 Ca -0.15 -0.61 0.07 0.00 0.00 0.00 0.00 61.98 61.29 2yr3 s VAL 98 Cb -0.16 -2.65 0.21 0.00 0.00 0.00 0.00 36.38 33.78 2yr3 s VAL 98 CO 0.05 0.31 0.90 1.41 0.00 0.00 0.00 175.10 177.77