#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 6.71 -0.17 1.61 0.15 -1.26 -5.03 113.70 115.72 2yr3 s SER 2 Ca 0.00 0.88 -0.07 0.00 0.70 0.00 0.00 55.95 57.46 2yr3 s SER 2 Cb 0.00 -2.38 0.07 0.00 -1.71 0.00 0.00 66.02 62.00 2yr3 s SER 2 CO 0.00 -0.40 0.37 -0.55 1.20 0.00 0.00 173.24 173.86 2yr3 s SER 3 N 1.35 -0.23 0.37 5.45 0.15 -1.26 -5.17 113.70 114.37 2yr3 s SER 3 Ca 0.31 0.85 0.07 0.00 0.70 0.00 0.00 55.95 57.88 2yr3 s SER 3 Cb -0.16 0.98 -0.01 0.00 -1.71 0.00 0.00 66.02 65.13 2yr3 s SER 3 CO 0.09 -0.22 0.46 -0.83 1.20 0.00 0.00 173.24 173.94 2yr3 s GLY 4 N 2.10 1.80 0.00 9.45 0.00 -1.26 -5.06 107.32 114.36 2yr3 s GLY 4 Ca -0.04 -1.61 -0.00 0.00 0.00 0.00 0.00 44.72 43.06 2yr3 s GLY 4 CO -0.12 -1.49 -0.01 -1.14 0.00 0.00 0.00 173.10 170.35 2yr3 n SER 5 N -1.64 0.20 -4.59 1.64 3.41 -1.26 -4.97 113.62 106.41 2yr3 n SER 5 Ca 0.02 0.03 -0.42 0.00 -0.26 0.00 0.00 58.87 58.24 2yr3 n SER 5 Cb 0.59 -0.07 -0.03 0.00 -0.26 0.00 0.00 64.21 64.45 2yr3 n SER 5 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 2yr3 s SER 6 N -5.19 5.91 0.00 4.04 1.04 -1.26 -4.87 113.70 113.36 2yr3 s SER 6 Ca -0.01 0.82 0.00 0.00 0.48 0.00 0.00 55.95 57.23 2yr3 s SER 6 Cb 0.00 -2.53 0.00 0.00 0.10 0.00 0.00 66.02 63.59 2yr3 s SER 6 CO 0.01 -1.78 0.00 0.61 0.98 0.00 0.00 173.24 173.06 2yr3 n GLY 7 N 5.37 2.50 3.53 7.32 0.00 -1.26 -5.18 105.19 117.47 2yr3 n GLY 7 Ca 0.19 -0.80 -0.16 0.00 0.00 0.00 0.00 46.02 45.25 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 -2.00 0.90 1.21 1.61 -2.45 -1.26 -5.17 119.30 112.14 2yr3 s MET 8 Ca 0.00 0.55 -0.18 0.00 -1.25 0.00 0.00 55.69 54.81 2yr3 s MET 8 Cb 0.00 0.43 0.29 0.00 1.25 0.00 0.00 34.83 36.80 2yr3 s MET 8 CO 0.00 -0.21 1.08 -1.21 1.05 0.00 0.00 175.02 175.73 2yr3 s GLU 9 N -0.46 -1.27 0.01 4.11 8.01 -1.26 -5.05 118.70 122.80 2yr3 s GLU 9 Ca -0.06 0.08 -0.01 0.00 0.01 0.00 0.00 54.97 54.99 2yr3 s GLU 9 Cb -0.03 -1.58 -0.01 0.00 -4.31 0.00 0.00 34.13 28.20 2yr3 s GLU 9 CO 0.05 -3.77 0.01 0.08 0.01 0.00 0.00 175.26 171.64 2yr3 s VAL 10 N -2.86 0.09 0.51 2.63 1.01 -0.18 -4.94 120.40 116.66 2yr3 s VAL 10 Ca 0.70 -0.75 -0.06 0.00 0.00 0.00 0.00 61.98 61.87 2yr3 s VAL 10 Cb -0.12 -0.27 -0.03 0.00 0.00 0.00 0.00 36.38 35.97 2yr3 s VAL 10 CO 0.57 -0.41 0.82 0.00 0.00 0.00 0.00 175.10 176.08 2yr3 s ALA 11 N -1.26 3.37 0.16 5.51 0.00 -1.26 -2.40 121.76 125.88 2yr3 s ALA 11 Ca -0.14 -0.53 -0.30 0.00 0.00 0.00 0.00 51.96 50.99 2yr3 s ALA 11 Cb -0.08 -2.61 -0.08 0.00 0.00 0.00 0.00 23.12 20.34 2yr3 s ALA 11 CO -0.00 -0.47 1.33 -1.25 0.00 0.00 0.00 175.76 175.36 2yr3 s PRO 12 N -4.82 4.37 -0.21 0.00 0.04 -1.26 -4.53 135.00 128.58 2yr3 s PRO 12 Ca 0.49 2.04 -0.15 0.00 0.04 0.00 0.00 61.00 63.42 2yr3 s PRO 12 Cb -0.10 -3.22 0.06 0.00 0.04 0.00 0.00 34.50 31.28 2yr3 s PRO 12 CO 0.45 -0.31 0.54 -1.54 0.04 0.00 0.00 177.00 176.19 2yr3 s SER 13 N 0.62 -0.65 -0.68 6.66 1.04 -1.10 -4.59 113.70 115.00 2yr3 s SER 13 Ca 0.59 1.14 -0.22 0.00 0.48 0.00 0.00 55.95 57.95 2yr3 s SER 13 Cb -0.36 1.08 0.08 0.00 0.10 0.00 0.00 66.02 66.92 2yr3 s SER 13 CO 0.35 -0.20 0.95 -0.36 0.98 0.00 0.00 173.24 174.96 2yr3 s PHE 14 N 0.98 2.75 0.52 5.02 0.08 -1.26 -2.36 117.98 123.71 2yr3 s PHE 14 Ca -0.06 -0.68 0.25 0.00 0.12 0.00 0.00 56.93 56.56 2yr3 s PHE 14 Cb -0.06 -4.26 1.37 0.00 -0.57 0.00 0.00 43.02 39.50 2yr3 s PHE 14 CO -0.09 -1.59 1.98 1.03 -0.10 0.00 0.00 175.22 176.45 2yr3 h SER 15 N 9.46 0.04 -1.53 1.36 0.87 -1.43 -3.38 113.55 118.95 2yr3 h SER 15 Ca -0.25 0.00 -0.07 0.00 -1.23 0.00 0.00 61.79 60.24 2yr3 h SER 15 Cb 1.07 -0.01 -0.26 0.00 -0.44 0.00 0.00 62.40 62.76 2yr3 h SER 15 CO 1.17 0.02 -0.42 -0.55 -0.53 0.00 0.00 176.83 176.52 2yr3 s SER 16 N -6.14 -0.36 0.66 6.23 0.15 -0.89 -4.96 113.70 108.38 2yr3 s SER 16 Ca -0.05 0.30 -0.13 0.00 0.70 0.00 0.00 55.95 56.76 2yr3 s SER 16 Cb 0.20 1.49 -0.00 0.00 -1.71 0.00 0.00 66.02 66.00 2yr3 s SER 16 CO 0.74 -0.30 1.07 0.68 1.20 0.00 0.00 173.24 176.63 2yr3 s VAL 17 N 2.66 3.70 0.99 4.45 -7.23 -1.26 -1.90 120.40 121.81 2yr3 s VAL 17 Ca 0.14 0.69 -0.12 0.00 -1.81 0.00 0.00 61.98 60.88 2yr3 s VAL 17 Cb -0.14 -3.27 0.12 0.00 0.56 0.00 0.00 36.38 33.65 2yr3 s VAL 17 CO -0.21 -0.58 0.72 0.18 -0.31 0.00 0.00 175.10 174.90 2yr3 n LEU 18 N -2.61 0.69 -4.09 1.32 4.77 -1.26 -4.92 117.00 110.89 2yr3 n LEU 18 Ca 0.09 0.24 -0.15 0.00 -0.03 0.00 0.00 56.01 56.16 2yr3 n LEU 18 Cb 0.53 -1.29 -0.12 0.00 -2.33 0.00 0.00 43.42 40.21 2yr3 n LEU 18 CO 0.50 -2.98 -0.42 -0.54 -1.33 0.00 0.00 177.39 172.63 2yr3 s LYS 19 N -4.09 0.62 0.19 3.23 -0.14 -1.26 -4.91 119.74 113.37 2yr3 s LYS 19 Ca 0.62 -0.79 -0.32 0.00 -1.36 0.00 0.00 55.97 54.12 2yr3 s LYS 19 Cb -0.21 -0.46 -0.16 0.00 -1.68 0.00 0.00 37.83 35.32 2yr3 s LYS 19 CO 0.63 0.09 1.05 -0.25 -0.76 0.00 0.00 175.35 176.12 2yr3 n ASP 20 N 1.48 0.96 -4.12 2.83 8.00 -1.26 -4.87 116.55 119.57 2yr3 n ASP 20 Ca -0.22 1.15 -0.10 0.00 0.71 0.00 0.00 54.79 56.33 2yr3 n ASP 20 Cb 0.55 -1.18 -0.09 0.00 -0.02 0.00 0.00 41.12 40.37 2yr3 n ASP 20 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 2yr3 s ALA 22 N -4.07 -0.08 0.09 0.00 0.00 -1.26 -2.99 121.76 113.45 2yr3 s ALA 22 Ca 0.27 0.49 0.07 0.00 0.00 0.00 0.00 51.96 52.80 2yr3 s ALA 22 Cb 0.06 -0.47 -0.03 0.00 0.00 0.00 0.00 23.12 22.67 2yr3 s ALA 22 CO 0.05 -0.25 -0.20 0.54 0.00 0.00 0.00 175.76 175.91 2yr3 s VAL 23 N 1.45 1.59 0.00 0.00 0.11 -1.05 -5.02 120.40 117.49 2yr3 s VAL 23 Ca -0.05 -1.43 -0.21 0.00 -2.93 0.00 0.00 61.98 57.35 2yr3 s VAL 23 Cb -0.12 -1.45 -0.05 0.00 -1.53 0.00 0.00 36.38 33.23 2yr3 s VAL 23 CO -0.05 -0.04 0.62 -0.63 -3.33 0.00 0.00 175.10 171.67 2yr3 s ILE 24 N -1.11 4.88 0.12 7.04 -1.09 -1.26 -0.03 121.20 129.75 2yr3 s ILE 24 Ca 0.05 1.30 -0.33 0.00 -2.23 0.00 0.00 60.65 59.45 2yr3 s ILE 24 Cb -0.10 -3.96 -0.18 0.00 -1.58 0.00 0.00 42.46 36.64 2yr3 s ILE 24 CO 0.03 0.41 0.76 1.21 -1.23 0.00 0.00 174.94 176.12 2yr3 n GLU 25 N 2.72 0.06 0.00 2.79 0.00 -1.26 -0.07 120.64 124.88 2yr3 n GLU 25 Ca -0.06 0.02 0.00 0.00 0.00 0.00 0.00 57.16 57.12 2yr3 n GLU 25 Cb 0.51 -1.23 0.00 0.00 0.00 0.00 0.00 31.44 30.72 2yr3 n GLU 25 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 2yr3 n GLY 26 N 1.80 2.70 3.60 8.31 0.00 -0.86 -4.96 105.19 115.78 2yr3 n GLY 26 Ca 0.19 -0.03 -0.29 0.00 0.00 0.00 0.00 46.02 45.88 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 0.00 -0.54 -0.11 1.61 -1.52 0.90 -3.82 119.66 116.18 2yr3 s GLN 27 Ca 0.00 0.34 0.03 0.00 -1.95 0.00 0.00 55.36 53.78 2yr3 s GLN 27 Cb 0.00 -1.64 0.01 0.00 -0.22 0.00 0.00 33.01 31.16 2yr3 s GLN 27 CO 0.00 -3.35 -0.18 0.16 -0.25 0.00 0.00 175.29 171.67 2yr3 s ASP 28 N -3.43 2.65 0.00 5.90 -4.77 -1.26 0.06 116.67 115.83 2yr3 s ASP 28 Ca 0.68 -0.48 0.08 0.00 -3.30 0.00 0.00 52.55 49.53 2yr3 s ASP 28 Cb -0.17 -1.21 -0.02 0.00 -1.09 0.00 0.00 42.92 40.43 2yr3 s ASP 28 CO 0.58 0.07 -0.26 0.72 0.70 0.00 0.00 175.17 176.98 2yr3 s PHE 29 N 0.75 2.32 -0.33 2.11 -0.12 -0.43 -4.95 117.98 117.33 2yr3 s PHE 29 Ca -0.11 -0.43 0.03 0.00 -0.05 0.00 0.00 56.93 56.37 2yr3 s PHE 29 Cb -0.16 -1.46 0.10 0.00 -0.63 0.00 0.00 43.02 40.87 2yr3 s PHE 29 CO 0.02 0.02 0.05 0.08 -0.05 0.00 0.00 175.22 175.33 2yr3 s VAL 30 N -0.68 2.06 -0.44 -2.49 1.01 -1.26 -0.97 120.40 117.63 2yr3 s VAL 30 Ca 0.11 -2.15 -0.27 0.00 0.00 0.00 0.00 61.98 59.67 2yr3 s VAL 30 Cb -0.10 -2.50 -0.06 0.00 0.00 0.00 0.00 36.38 33.72 2yr3 s VAL 30 CO 0.00 -0.57 2.27 -0.76 0.00 0.00 0.00 175.10 176.04 2yr3 s LEU 31 N 1.02 3.40 -0.20 3.92 1.43 -0.89 -4.72 118.68 122.65 2yr3 s LEU 31 Ca 0.09 1.15 -0.08 0.00 -1.03 0.00 0.00 54.13 54.26 2yr3 s LEU 31 Cb -0.19 -2.76 -0.04 0.00 0.03 0.00 0.00 46.19 43.23 2yr3 s LEU 31 CO -0.10 -2.58 0.09 -1.58 0.23 0.00 0.00 176.35 172.41 2yr3 s GLN 32 N 7.59 3.99 0.22 1.70 0.74 -1.26 -1.73 119.66 130.92 2yr3 s GLN 32 Ca 0.93 -0.33 0.03 0.00 0.05 0.00 0.00 55.36 56.05 2yr3 s GLN 32 Cb -0.20 -3.30 -0.01 0.00 1.10 0.00 0.00 33.01 30.60 2yr3 s GLN 32 CO 0.27 0.21 0.12 0.00 -0.55 0.00 0.00 175.29 175.35 2yr3 s SER 34 N -2.42 2.12 -0.11 0.00 0.01 -0.80 -3.48 113.70 109.02 2yr3 s SER 34 Ca 0.17 -0.32 -0.07 0.00 1.31 0.00 0.00 55.95 57.03 2yr3 s SER 34 Cb 0.01 -0.87 0.04 0.00 0.21 0.00 0.00 66.02 65.40 2yr3 s SER 34 CO 0.12 -0.07 0.27 0.54 0.41 0.00 0.00 173.24 174.51 2yr3 s VAL 35 N 1.38 -0.02 0.08 3.43 0.11 -0.37 -1.00 120.40 124.01 2yr3 s VAL 35 Ca -0.01 0.07 0.01 0.00 -2.93 0.00 0.00 61.98 59.13 2yr3 s VAL 35 Cb -0.14 -0.40 -0.04 0.00 -1.53 0.00 0.00 36.38 34.28 2yr3 s VAL 35 CO -0.05 0.03 -0.06 -0.13 -3.33 0.00 0.00 175.10 171.56 2yr3 s ARG 36 N 0.74 0.71 0.00 1.54 0.52 -1.00 -4.18 118.95 117.29 2yr3 s ARG 36 Ca -0.05 -1.17 0.00 0.00 -0.52 0.00 0.00 55.73 53.99 2yr3 s ARG 36 Cb -0.06 -0.14 0.00 0.00 0.52 0.00 0.00 34.95 35.27 2yr3 s ARG 36 CO -0.05 -0.02 0.00 0.41 0.02 0.00 0.00 175.30 175.66 2yr3 n GLY 37 N 0.36 2.51 2.94 -3.53 0.00 -1.26 -2.70 105.19 103.50 2yr3 n GLY 37 Ca -0.15 -0.48 -0.26 0.00 0.00 0.00 0.00 46.02 45.13 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 1.05 0.99 2.61 2.01 -1.01 -3.12 115.64 116.18 2yr3 s THR 38 Ca 0.00 -0.34 -0.17 0.00 0.31 0.00 0.00 61.69 61.49 2yr3 s THR 38 Cb 0.00 -1.04 0.25 0.00 0.01 0.00 0.00 72.50 71.72 2yr3 s THR 38 CO 0.00 0.36 0.88 -0.81 -0.69 0.00 0.00 174.62 174.37 2yr3 n PRO 39 N 4.61 -2.74 -1.81 4.92 -0.04 -1.26 -1.01 135.00 137.66 2yr3 n PRO 39 Ca -0.16 -1.41 -0.42 0.00 -0.04 0.00 0.00 63.50 61.47 2yr3 n PRO 39 Cb 0.50 -1.32 -0.03 0.00 -0.04 0.00 0.00 33.50 32.61 2yr3 n PRO 39 CO 0.00 0.00 0.00 0.08 -0.04 0.00 0.00 175.50 175.54 2yr3 s VAL 40 N -2.60 3.15 0.67 0.52 1.01 -1.18 -4.91 120.40 117.05 2yr3 s VAL 40 Ca 0.57 0.30 -0.15 0.00 0.00 0.00 0.00 61.98 62.71 2yr3 s VAL 40 Cb -0.06 -3.19 0.00 0.00 0.00 0.00 0.00 36.38 33.14 2yr3 s VAL 40 CO 0.44 -0.02 1.11 -2.16 0.00 0.00 0.00 175.10 174.47 2yr3 s PRO 41 N 3.93 2.76 -0.10 2.72 0.04 -1.26 -4.93 135.00 138.15 2yr3 s PRO 41 Ca 0.81 1.37 -0.30 0.00 0.04 0.00 0.00 61.00 62.93 2yr3 s PRO 41 Cb -0.40 -1.95 -0.02 0.00 0.04 0.00 0.00 34.50 32.18 2yr3 s PRO 41 CO 0.36 -1.28 1.04 1.03 0.04 0.00 0.00 177.00 178.19 2yr3 s ARG 42 N -4.17 4.41 -0.43 4.56 3.00 -1.06 -4.85 118.95 120.41 2yr3 s ARG 42 Ca 0.66 1.45 -0.17 0.00 0.00 0.00 0.00 55.73 57.67 2yr3 s ARG 42 Cb -0.20 -3.55 0.03 0.00 0.00 0.00 0.00 34.95 31.23 2yr3 s ARG 42 CO 0.43 -0.34 0.41 0.42 0.00 0.00 0.00 175.30 176.22 2yr3 s ILE 43 N 2.06 5.13 -0.13 1.52 -1.09 -1.26 -3.73 121.20 123.70 2yr3 s ILE 43 Ca 0.50 -0.49 -0.01 0.00 -2.23 0.00 0.00 60.65 58.42 2yr3 s ILE 43 Cb -0.19 -4.04 0.03 0.00 -1.58 0.00 0.00 42.46 36.68 2yr3 s ILE 43 CO 0.19 -0.44 -0.04 -0.89 -1.23 0.00 0.00 174.94 172.53 2yr3 s THR 44 N 2.02 0.86 0.09 2.92 2.01 -1.13 -5.00 115.64 117.41 2yr3 s THR 44 Ca 0.10 -0.33 -0.16 0.00 0.31 0.00 0.00 61.69 61.61 2yr3 s THR 44 Cb -0.18 -1.00 -0.07 0.00 0.01 0.00 0.00 72.50 71.26 2yr3 s THR 44 CO 0.12 0.22 0.53 0.26 -0.69 0.00 0.00 174.62 175.06 2yr3 s TRP 45 N 1.76 3.70 -0.09 4.92 0.52 -1.26 -2.28 118.94 126.21 2yr3 s TRP 45 Ca 0.03 1.12 -0.00 0.00 0.02 0.00 0.00 56.10 57.27 2yr3 s TRP 45 Cb -0.14 -2.40 0.02 0.00 -1.15 0.00 0.00 33.47 29.81 2yr3 s TRP 45 CO -0.07 0.53 -0.06 -0.51 0.02 0.00 0.00 176.95 176.85 2yr3 s LEU 46 N -1.50 1.09 -0.28 2.99 1.43 -0.71 -3.13 118.68 118.57 2yr3 s LEU 46 Ca 0.32 -0.23 -0.09 0.00 -1.03 0.00 0.00 54.13 53.10 2yr3 s LEU 46 Cb -0.17 -0.70 -0.02 0.00 0.03 0.00 0.00 46.19 45.33 2yr3 s LEU 46 CO 0.18 -0.12 0.12 -0.22 0.23 0.00 0.00 176.35 176.55 2yr3 s LEU 47 N 1.59 3.85 -1.62 1.79 2.96 0.11 -1.71 118.68 125.65 2yr3 s LEU 47 Ca 0.01 -0.36 0.00 0.00 -0.22 0.00 0.00 54.13 53.56 2yr3 s LEU 47 Cb -0.13 -1.98 0.00 0.00 0.50 0.00 0.00 46.19 44.58 2yr3 s LEU 47 CO -0.05 -0.12 0.00 0.59 -1.32 0.00 0.00 176.35 175.44 2yr3 n ASN 48 N 4.96 -5.00 -0.14 3.68 3.02 -1.17 -1.35 115.26 119.26 2yr3 n ASN 48 Ca -0.15 0.18 0.00 0.00 -0.03 0.00 0.00 54.58 54.58 2yr3 n ASN 48 Cb 0.50 -4.28 0.00 0.00 -0.61 0.00 0.00 39.78 35.39 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 -0.75 0.82 2.99 7.41 0.00 -1.26 -5.02 105.19 109.37 2yr3 n GLY 49 Ca -0.20 -0.63 -0.13 0.00 0.00 0.00 0.00 46.02 45.06 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 -3.51 0.14 -0.04 1.61 -0.21 -0.46 -5.12 119.66 112.07 2yr3 s GLN 50 Ca 0.00 0.30 -0.30 0.00 0.02 0.00 0.00 55.36 55.38 2yr3 s GLN 50 Cb 0.00 -0.05 -0.05 0.00 1.00 0.00 0.00 33.01 33.91 2yr3 s GLN 50 CO 0.00 -0.09 1.48 -1.25 -2.12 0.00 0.00 175.29 173.31 2yr3 s PRO 51 N 0.64 4.23 0.23 2.91 0.04 -1.26 0.07 135.00 141.86 2yr3 s PRO 51 Ca -0.05 2.02 -0.30 0.00 0.04 0.00 0.00 61.00 62.71 2yr3 s PRO 51 Cb -0.06 -3.74 -0.09 0.00 0.04 0.00 0.00 34.50 30.64 2yr3 s PRO 51 CO -0.03 -0.70 1.31 0.42 0.04 0.00 0.00 177.00 178.04 2yr3 s ILE 52 N 3.14 3.11 -0.26 0.56 1.01 -1.18 -4.94 121.20 122.64 2yr3 s ILE 52 Ca 0.66 0.95 -0.02 0.00 0.00 0.00 0.00 60.65 62.24 2yr3 s ILE 52 Cb -0.31 -3.61 -0.16 0.00 0.01 0.00 0.00 42.46 38.39 2yr3 s ILE 52 CO 0.26 0.16 -0.23 0.00 0.00 0.00 0.00 174.94 175.13 2yr3 n GLN 53 N 2.25 0.64 -1.03 2.79 10.64 -1.26 -4.43 117.38 126.98 2yr3 n GLN 53 Ca 0.05 0.18 -0.23 0.00 -1.83 0.00 0.00 57.00 55.17 2yr3 n GLN 53 Cb 0.43 -1.52 0.07 0.00 -0.86 0.00 0.00 30.24 28.35 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 -3.49 2.25 -3.30 2.61 0.18 -1.26 -4.85 117.16 109.30 2yr3 n TYR 54 Ca -0.47 -2.21 -0.46 0.00 1.88 0.00 0.00 57.90 56.64 2yr3 n TYR 54 Cb 0.97 -1.08 -0.05 0.00 -0.38 0.00 0.00 39.34 38.81 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 -2.61 3.69 -0.79 -3.48 0.00 -1.26 -4.95 121.76 112.36 2yr3 s ALA 55 Ca 0.44 -2.63 -0.07 0.00 0.00 0.00 0.00 51.96 49.71 2yr3 s ALA 55 Cb 0.35 -3.31 -0.14 0.00 0.00 0.00 0.00 23.12 20.02 2yr3 s ALA 55 CO 0.01 -2.07 2.84 0.54 0.00 0.00 0.00 175.76 177.09 2yr3 n ARG 56 N 5.14 2.50 -1.84 0.00 1.74 -1.26 -4.93 116.66 118.00 2yr3 n ARG 56 Ca -0.10 -1.46 -0.40 0.00 -0.77 0.00 0.00 57.85 55.12 2yr3 n ARG 56 Cb 0.41 -2.35 0.01 0.00 -1.02 0.00 0.00 32.46 29.51 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 2.44 5.94 -0.15 0.55 1.04 -1.26 -4.10 113.70 118.15 2yr3 s SER 57 Ca 0.57 2.87 -0.03 0.00 0.48 0.00 0.00 55.95 59.84 2yr3 s SER 57 Cb 0.20 -2.65 0.05 0.00 0.10 0.00 0.00 66.02 63.72 2yr3 s SER 57 CO -0.03 -1.13 0.04 0.42 0.98 0.00 0.00 173.24 173.52 2yr3 s THR 58 N -1.22 0.31 -0.37 2.02 -4.23 -0.46 -4.97 115.64 106.73 2yr3 s THR 58 Ca 0.60 -0.27 -0.13 0.00 -1.18 0.00 0.00 61.69 60.72 2yr3 s THR 58 Cb -0.43 -0.77 0.01 0.00 1.34 0.00 0.00 72.50 72.65 2yr3 s THR 58 CO 0.55 -0.10 0.24 0.00 -0.54 0.00 0.00 174.62 174.77 2yr3 s GLU 60 N 1.66 1.27 -1.59 0.00 -1.05 -1.02 -4.81 118.70 113.16 2yr3 s GLU 60 Ca 0.05 -0.43 -0.06 0.00 -0.15 0.00 0.00 54.97 54.38 2yr3 s GLU 60 Cb -0.18 -1.15 0.06 0.00 -0.44 0.00 0.00 34.13 32.42 2yr3 s GLU 60 CO 0.09 0.18 0.27 0.00 0.95 0.00 0.00 175.26 176.74 2yr3 n ALA 61 N 3.19 -1.80 -2.62 -0.84 0.00 -1.26 0.11 120.51 117.29 2yr3 n ALA 61 Ca -0.18 -0.31 -0.17 0.00 0.00 0.00 0.00 53.44 52.78 2yr3 n ALA 61 Cb 0.54 -1.49 0.01 0.00 0.00 0.00 0.00 19.45 18.51 2yr3 n ALA 61 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2yr3 n GLY 62 N -2.09 -0.29 2.82 0.00 0.00 -1.26 -4.96 105.19 99.41 2yr3 n GLY 62 Ca -0.21 -0.12 -0.30 0.00 0.00 0.00 0.00 46.02 45.40 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 -2.95 2.00 0.08 1.61 1.01 0.31 -1.23 120.40 121.22 2yr3 s VAL 63 Ca 0.14 -3.00 -0.31 0.00 0.00 0.00 0.00 61.98 58.80 2yr3 s VAL 63 Cb -0.06 -2.38 -0.06 0.00 0.00 0.00 0.00 36.38 33.87 2yr3 s VAL 63 CO 0.17 -0.87 1.26 0.00 0.00 0.00 0.00 175.10 175.66 2yr3 s ALA 64 N -0.05 3.45 0.08 5.51 0.00 -1.23 -2.43 121.76 127.10 2yr3 s ALA 64 Ca 0.18 0.93 0.04 0.00 0.00 0.00 0.00 51.96 53.11 2yr3 s ALA 64 Cb -0.23 -3.47 -0.03 0.00 0.00 0.00 0.00 23.12 19.38 2yr3 s ALA 64 CO -0.01 -0.49 -0.10 -1.21 0.00 0.00 0.00 175.76 173.94 2yr3 s GLU 65 N 1.08 0.78 -0.31 0.00 2.02 -0.85 -1.43 118.70 120.01 2yr3 s GLU 65 Ca 0.61 -1.06 -0.02 0.00 0.02 0.00 0.00 54.97 54.52 2yr3 s GLU 65 Cb -0.32 -0.52 0.10 0.00 0.10 0.00 0.00 34.13 33.49 2yr3 s GLU 65 CO 0.29 0.09 0.11 -1.17 0.02 0.00 0.00 175.26 174.60 2yr3 s LEU 66 N -2.20 1.81 -0.25 1.80 2.96 -0.70 -1.35 118.68 120.75 2yr3 s LEU 66 Ca 0.02 -1.56 -0.29 0.00 -0.22 0.00 0.00 54.13 52.08 2yr3 s LEU 66 Cb -0.05 -0.73 -0.01 0.00 0.50 0.00 0.00 46.19 45.90 2yr3 s LEU 66 CO 0.00 -0.42 1.34 -1.00 -1.32 0.00 0.00 176.35 174.95 2yr3 s HIS 67 N 1.73 2.63 -0.39 5.38 3.76 -1.26 -2.09 115.29 125.05 2yr3 s HIS 67 Ca 0.10 0.85 0.02 0.00 -0.15 0.00 0.00 55.06 55.87 2yr3 s HIS 67 Cb -0.17 -3.81 0.11 0.00 1.11 0.00 0.00 32.58 29.82 2yr3 s HIS 67 CO -0.28 -1.92 0.15 0.42 -0.85 0.00 0.00 174.74 172.25 2yr3 s ILE 68 N 4.25 1.67 0.47 0.60 -1.09 -0.14 -4.24 121.20 122.72 2yr3 s ILE 68 Ca 0.58 -2.28 -0.04 0.00 -2.23 0.00 0.00 60.65 56.68 2yr3 s ILE 68 Cb -0.19 -2.21 -0.03 0.00 -1.58 0.00 0.00 42.46 38.44 2yr3 s ILE 68 CO 0.22 -0.74 0.76 0.00 -1.23 0.00 0.00 174.94 173.95 2yr3 s GLN 69 N 0.77 3.48 -1.25 2.79 1.03 -1.26 -1.31 119.66 123.91 2yr3 s GLN 69 Ca 0.13 0.09 -0.06 0.00 0.04 0.00 0.00 55.36 55.57 2yr3 s GLN 69 Cb -0.21 -2.41 0.01 0.00 0.03 0.00 0.00 33.01 30.42 2yr3 s GLN 69 CO -0.09 -0.19 1.08 -3.47 -2.54 0.00 0.00 175.29 170.07 2yr3 n ASP 70 N -2.21 -4.93 -4.47 12.60 -0.08 -1.10 -4.78 116.55 111.58 2yr3 n ASP 70 Ca 0.00 -0.54 -0.43 0.00 -1.51 0.00 0.00 54.79 52.31 2yr3 n ASP 70 Cb 0.55 -4.84 -0.11 0.00 2.34 0.00 0.00 41.12 39.07 2yr3 n ASP 70 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 2yr3 n ALA 71 N -4.61 0.49 -2.53 -1.67 0.00 0.11 -4.62 120.51 107.68 2yr3 n ALA 71 Ca -0.08 -0.34 -0.28 0.00 0.00 0.00 0.00 53.44 52.74 2yr3 n ALA 71 Cb 0.59 -2.49 -0.03 0.00 0.00 0.00 0.00 19.45 17.52 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 9.15 4.02 0.00 0.00 1.43 -1.26 -2.03 118.68 129.99 2yr3 s LEU 72 Ca 1.22 0.68 0.15 0.00 -1.03 0.00 0.00 54.13 55.15 2yr3 s LEU 72 Cb -1.00 -3.51 0.77 0.00 0.03 0.00 0.00 46.19 42.48 2yr3 s LEU 72 CO 0.46 -0.24 1.40 -0.81 0.23 0.00 0.00 176.35 177.40 2yr3 n PRO 73 N -1.16 0.24 -0.00 1.29 -0.04 -1.26 -2.22 135.00 131.85 2yr3 n PRO 73 Ca -0.02 0.13 -0.00 0.00 -0.04 0.00 0.00 63.50 63.57 2yr3 n PRO 73 Cb 0.54 -1.50 -0.11 0.00 -0.04 0.00 0.00 33.50 32.39 2yr3 n PRO 73 CO 0.00 0.00 0.00 0.39 -0.04 0.00 0.00 175.50 175.85 2yr3 n GLU 74 N -1.25 0.64 -0.23 0.54 -0.58 -1.26 -4.21 120.64 114.28 2yr3 n GLU 74 Ca 0.08 0.09 -0.07 0.00 -0.42 0.00 0.00 57.16 56.83 2yr3 n GLU 74 Cb 0.11 -1.69 0.06 0.00 -0.57 0.00 0.00 31.44 29.35 2yr3 n GLU 74 CO 0.00 0.00 0.00 -0.44 -0.48 0.00 0.00 177.13 176.21 2yr3 h ASP 75 N 0.00 1.05 0.00 1.62 3.32 -1.85 -3.44 116.42 117.13 2yr3 h ASP 75 Ca -0.22 -0.24 -0.54 0.00 0.02 0.00 0.00 57.03 56.05 2yr3 h ASP 75 Cb 1.62 -0.28 -0.03 0.00 0.22 0.00 0.00 39.33 40.86 2yr3 h ASP 75 CO 0.03 1.03 0.94 1.57 -1.72 0.00 0.00 179.24 181.10 2yr3 n HIS 76 N -4.22 0.81 0.00 4.55 -0.00 -1.25 -4.72 115.22 110.40 2yr3 n HIS 76 Ca 0.05 0.54 0.00 0.00 -0.00 0.00 0.00 57.72 58.30 2yr3 n HIS 76 Cb 0.28 -1.63 0.00 0.00 -0.00 0.00 0.00 29.99 28.65 2yr3 n HIS 76 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.34 176.75 2yr3 n GLY 77 N 5.30 3.33 2.68 1.57 0.00 -1.26 -5.04 105.19 111.77 2yr3 n GLY 77 Ca 0.39 -0.08 -0.29 0.00 0.00 0.00 0.00 46.02 46.04 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 1.46 0.60 -0.41 2.61 2.01 -1.26 -4.18 115.64 116.47 2yr3 s THR 78 Ca 0.00 -1.19 -0.28 0.00 0.31 0.00 0.00 61.69 60.53 2yr3 s THR 78 Cb 0.00 -1.45 0.02 0.00 0.01 0.00 0.00 72.50 71.08 2yr3 s THR 78 CO 0.00 -0.67 1.08 -0.31 -0.69 0.00 0.00 174.62 174.03 2yr3 s TYR 79 N 1.76 2.97 -0.23 4.92 1.51 -1.19 -3.03 117.35 124.05 2yr3 s TYR 79 Ca 0.09 0.86 -0.02 0.00 -1.01 0.00 0.00 57.07 57.00 2yr3 s TYR 79 Cb -0.17 -4.06 0.02 0.00 -0.11 0.00 0.00 41.96 37.63 2yr3 s TYR 79 CO -0.28 -1.04 -0.07 0.99 -1.11 0.00 0.00 175.55 174.04 2yr3 s THR 80 N 4.03 2.89 -0.41 -0.71 2.01 -0.69 -1.73 115.64 121.03 2yr3 s THR 80 Ca 0.45 -0.88 -0.16 0.00 0.31 0.00 0.00 61.69 61.41 2yr3 s THR 80 Cb -0.10 -2.40 0.02 0.00 0.01 0.00 0.00 72.50 70.03 2yr3 s THR 80 CO 0.24 0.30 0.37 0.00 -0.69 0.00 0.00 174.62 174.84 2yr3 s LEU 82 N 1.92 4.26 -0.22 0.00 2.96 -0.97 -2.20 118.68 124.44 2yr3 s LEU 82 Ca 0.09 0.40 -0.03 0.00 -0.22 0.00 0.00 54.13 54.37 2yr3 s LEU 82 Cb -0.18 -2.22 0.07 0.00 0.50 0.00 0.00 46.19 44.36 2yr3 s LEU 82 CO 0.12 0.19 0.07 0.00 -1.32 0.00 0.00 176.35 175.40 2yr3 s ALA 83 N 0.15 0.90 0.09 5.97 0.00 -0.23 -2.86 121.76 125.78 2yr3 s ALA 83 Ca 0.13 -0.80 0.06 0.00 0.00 0.00 0.00 51.96 51.36 2yr3 s ALA 83 Cb -0.12 -1.24 -0.03 0.00 0.00 0.00 0.00 23.12 21.73 2yr3 s ALA 83 CO 0.02 -1.31 -0.16 -1.83 0.00 0.00 0.00 175.76 172.48 2yr3 s GLU 84 N 1.92 0.96 0.21 0.00 -1.05 -1.25 -1.58 118.70 117.91 2yr3 s GLU 84 Ca 0.02 -1.08 0.03 0.00 -0.15 0.00 0.00 54.97 53.80 2yr3 s GLU 84 Cb -0.17 -1.02 -0.01 0.00 -0.44 0.00 0.00 34.13 32.49 2yr3 s GLU 84 CO -0.14 0.22 0.21 0.27 0.95 0.00 0.00 175.26 176.77 2yr3 n ASN 85 N 1.05 -0.56 0.31 0.83 0.23 -0.20 -2.56 115.26 114.37 2yr3 n ASN 85 Ca -0.19 -2.34 0.19 0.00 -0.53 0.00 0.00 54.58 51.71 2yr3 n ASN 85 Cb 0.55 1.20 1.02 0.00 -2.08 0.00 0.00 39.78 40.47 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 1.71 1.12 -1.18 -2.53 0.00 -1.91 -3.28 119.26 113.20 2yr3 h ALA 86 Ca -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.74 2yr3 h ALA 86 Cb 0.76 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.54 2yr3 h ALA 86 CO 0.22 0.02 0.00 1.28 0.00 0.00 0.00 179.25 180.77 2yr3 n LEU 87 N -3.28 1.03 0.00 0.00 7.99 -1.26 -5.07 117.00 116.41 2yr3 n LEU 87 Ca -0.02 0.26 0.00 0.00 -0.01 0.00 0.00 56.01 56.24 2yr3 n LEU 87 Cb 0.13 -0.30 0.00 0.00 -0.11 0.00 0.00 43.42 43.14 2yr3 n LEU 87 CO 0.24 -0.30 0.00 0.61 -1.51 0.00 0.00 177.39 176.42 2yr3 n GLY 88 N 2.16 6.26 3.61 -0.72 0.00 -1.24 -4.98 105.19 110.29 2yr3 n GLY 88 Ca 0.00 -1.67 -0.10 0.00 0.00 0.00 0.00 46.02 44.25 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 1.18 0.74 0.07 1.61 -2.07 -1.26 -1.03 119.66 118.90 2yr3 s GLN 89 Ca 0.00 1.10 -0.05 0.00 -1.82 0.00 0.00 55.36 54.59 2yr3 s GLN 89 Cb 0.00 0.24 -0.02 0.00 -1.09 0.00 0.00 33.01 32.14 2yr3 s GLN 89 CO 0.00 -0.13 0.09 0.14 -1.32 0.00 0.00 175.29 174.08 2yr3 s VAL 90 N 1.08 0.18 -0.03 3.63 -7.23 -0.61 -4.96 120.40 112.45 2yr3 s VAL 90 Ca -0.06 -1.45 -0.16 0.00 -1.81 0.00 0.00 61.98 58.50 2yr3 s VAL 90 Cb -0.05 -1.40 0.03 0.00 0.56 0.00 0.00 36.38 35.51 2yr3 s VAL 90 CO -0.11 -0.80 0.36 -0.94 -0.31 0.00 0.00 175.10 173.30 2yr3 s SER 91 N -2.87 -0.26 0.25 4.85 1.04 -1.26 -1.06 113.70 114.39 2yr3 s SER 91 Ca 0.06 0.23 0.00 0.00 0.48 0.00 0.00 55.95 56.72 2yr3 s SER 91 Cb 0.06 0.39 -0.03 0.00 0.10 0.00 0.00 66.02 66.54 2yr3 s SER 91 CO -0.10 -0.43 0.23 0.00 0.98 0.00 0.00 173.24 173.91 2yr3 s SER 93 N -3.21 0.01 0.08 0.00 1.04 -1.26 -1.39 113.70 108.97 2yr3 s SER 93 Ca 0.37 -1.00 -0.19 0.00 0.48 0.00 0.00 55.95 55.61 2yr3 s SER 93 Cb 0.04 0.60 0.04 0.00 0.10 0.00 0.00 66.02 66.81 2yr3 s SER 93 CO 0.17 -1.17 0.46 0.00 0.98 0.00 0.00 173.24 173.68 2yr3 s ALA 94 N -3.86 -1.14 -0.54 5.32 0.00 -0.71 -4.66 121.76 116.17 2yr3 s ALA 94 Ca 0.23 0.31 -0.09 0.00 0.00 0.00 0.00 51.96 52.41 2yr3 s ALA 94 Cb -0.01 0.52 0.14 0.00 0.00 0.00 0.00 23.12 23.77 2yr3 s ALA 94 CO 0.10 -0.56 0.42 -0.46 0.00 0.00 0.00 175.76 175.26 2yr3 s TRP 95 N -3.00 3.45 -0.11 0.00 -0.11 -1.26 -3.19 118.94 114.73 2yr3 s TRP 95 Ca -0.02 -1.95 -0.10 0.00 1.22 0.00 0.00 56.10 55.25 2yr3 s TRP 95 Cb 0.00 -3.52 -0.05 0.00 -1.50 0.00 0.00 33.47 28.40 2yr3 s TRP 95 CO -0.06 -0.98 0.21 0.08 -4.62 0.00 0.00 176.95 171.58 2yr3 s VAL 96 N 1.07 5.38 0.04 5.86 1.01 -1.26 -3.99 120.40 128.51 2yr3 s VAL 96 Ca 0.08 0.37 0.09 0.00 0.00 0.00 0.00 61.98 62.52 2yr3 s VAL 96 Cb -0.24 -3.49 -0.03 0.00 0.00 0.00 0.00 36.38 32.62 2yr3 s VAL 96 CO -0.02 0.57 -0.26 -0.89 0.00 0.00 0.00 175.10 174.51 2yr3 s THR 97 N -0.77 2.08 -0.21 3.92 2.01 -1.16 -4.05 115.64 117.46 2yr3 s THR 97 Ca 0.16 -1.34 0.01 0.00 0.31 0.00 0.00 61.69 60.84 2yr3 s THR 97 Cb -0.13 -1.77 0.04 0.00 0.01 0.00 0.00 72.50 70.65 2yr3 s THR 97 CO 0.05 0.37 -0.12 -0.69 -0.69 0.00 0.00 174.62 173.55 2yr3 s VAL 98 N -0.78 1.82 -2.00 3.82 1.01 -1.26 -2.53 120.40 120.48 2yr3 s VAL 98 Ca 0.11 -1.14 0.22 0.00 0.00 0.00 0.00 61.98 61.17 2yr3 s VAL 98 Cb -0.10 -1.86 0.64 0.00 0.00 0.00 0.00 36.38 35.06 2yr3 s VAL 98 CO 0.02 0.18 1.71 1.41 0.00 0.00 0.00 175.10 178.41