#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1r21 n TRP 2 N 0.00 0.27 -1.73 3.17 2.14 -1.26 -4.79 117.44 115.25 1r21 n TRP 2 Ca 0.00 0.18 -0.40 0.00 2.07 0.00 0.00 57.50 59.35 1r21 n TRP 2 Cb 0.00 -1.20 0.02 0.00 -0.81 0.00 0.00 31.31 29.32 1r21 n TRP 2 CO 0.00 0.00 0.00 -2.30 2.07 0.00 0.00 177.69 177.46 1r21 n PRO 3 N 4.82 1.95 -3.85 -2.67 -0.02 -1.26 -5.02 135.00 128.94 1r21 n PRO 3 Ca 0.41 0.70 -0.09 0.00 -2.02 0.00 0.00 63.50 62.50 1r21 n PRO 3 Cb 0.03 -2.50 -0.07 0.00 -0.02 0.00 0.00 33.50 30.94 1r21 n PRO 3 CO 0.00 0.00 0.00 -0.08 1.98 0.00 0.00 175.50 177.40 1r21 s THR 4 N -1.23 0.14 0.10 3.45 -1.32 -1.26 -5.12 115.64 110.40 1r21 s THR 4 Ca 0.64 -1.17 0.07 0.00 -1.21 0.00 0.00 61.69 60.03 1r21 s THR 4 Cb -0.47 -1.33 -0.03 0.00 -1.51 0.00 0.00 72.50 69.16 1r21 s THR 4 CO 0.56 -0.64 -0.19 -0.13 -2.21 0.00 0.00 174.62 172.00 1r21 s ARG 5 N -3.84 1.05 0.03 7.08 0.52 -1.26 -3.34 118.95 119.19 1r21 s ARG 5 Ca 0.05 -1.13 0.03 0.00 -0.52 0.00 0.00 55.73 54.16 1r21 s ARG 5 Cb 0.05 -1.23 -0.02 0.00 0.52 0.00 0.00 34.95 34.27 1r21 s ARG 5 CO -0.11 0.28 -0.10 1.03 0.02 0.00 0.00 175.30 176.42 1r21 s ARG 6 N -1.94 0.66 -0.16 3.54 0.52 -0.99 -1.00 118.95 119.58 1r21 s ARG 6 Ca 0.05 -0.60 -0.05 0.00 -0.52 0.00 0.00 55.73 54.61 1r21 s ARG 6 Cb -0.10 -0.58 -0.03 0.00 0.52 0.00 0.00 34.95 34.76 1r21 s ARG 6 CO 0.04 0.14 0.01 -0.51 0.02 0.00 0.00 175.30 175.00 1r21 s LEU 7 N -0.99 3.53 -0.11 2.53 1.43 0.38 -2.85 118.68 122.60 1r21 s LEU 7 Ca -0.02 -0.01 0.00 0.00 -1.03 0.00 0.00 54.13 53.07 1r21 s LEU 7 Cb -0.07 -1.87 -0.02 0.00 0.03 0.00 0.00 46.19 44.26 1r21 s LEU 7 CO 0.01 0.19 -0.11 -0.69 0.23 0.00 0.00 176.35 175.97 1r21 s VAL 8 N 0.27 3.28 -0.19 -1.59 1.01 -0.08 0.87 120.40 123.96 1r21 s VAL 8 Ca 0.00 -0.60 -0.05 0.00 0.00 0.00 0.00 61.98 61.33 1r21 s VAL 8 Cb -0.13 -2.36 -0.02 0.00 0.00 0.00 0.00 36.38 33.86 1r21 s VAL 8 CO 0.02 0.54 -0.01 -0.89 0.00 0.00 0.00 175.10 174.76 1r21 s THR 9 N -0.01 3.93 0.05 3.92 2.01 0.22 0.17 115.64 125.92 1r21 s THR 9 Ca -0.03 -0.33 -0.30 0.00 0.31 0.00 0.00 61.69 61.35 1r21 s THR 9 Cb -0.14 -2.77 -0.05 0.00 0.01 0.00 0.00 72.50 69.56 1r21 s THR 9 CO 0.04 0.44 1.12 -0.63 -0.69 0.00 0.00 174.62 174.90 1r21 s ILE 10 N 0.90 4.30 0.15 1.82 1.01 -1.03 -1.47 121.20 126.88 1r21 s ILE 10 Ca 0.01 1.67 -0.16 0.00 0.00 0.00 0.00 60.65 62.17 1r21 s ILE 10 Cb -0.14 -4.07 0.02 0.00 0.01 0.00 0.00 42.46 38.28 1r21 s ILE 10 CO 0.02 0.14 1.77 0.50 0.00 0.00 0.00 174.94 177.36 1r21 h LYS 11 N 6.73 0.59 -0.31 2.79 3.64 -1.55 -3.40 116.57 125.06 1r21 h LYS 11 Ca -0.41 -0.06 0.02 0.00 -1.27 0.00 0.00 60.65 58.92 1r21 h LYS 11 Cb 1.22 -0.12 -0.16 0.00 -0.41 0.00 0.00 32.23 32.76 1r21 h LYS 11 CO 0.79 0.45 -0.17 0.50 -2.27 0.00 0.00 179.45 178.75 1r21 s ARG 12 N -5.93 0.31 0.00 1.90 3.52 -1.26 -4.94 118.95 112.55 1r21 s ARG 12 Ca -0.13 -0.27 0.00 0.00 -0.13 0.00 0.00 55.73 55.20 1r21 s ARG 12 Cb 0.11 -0.00 0.00 0.00 -1.56 0.00 0.00 34.95 33.49 1r21 s ARG 12 CO 0.74 -0.40 0.00 0.45 -0.81 0.00 0.00 175.30 175.28 1r21 n SER 13 N 2.91 -0.37 0.00 -2.12 2.88 -1.26 -4.72 113.62 110.94 1r21 n SER 13 Ca 0.11 0.19 0.00 0.00 -1.33 0.00 0.00 58.87 57.84 1r21 n SER 13 Cb 0.63 -0.59 0.00 0.00 -0.75 0.00 0.00 64.21 63.50 1r21 n SER 13 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1r21 n GLY 14 N -0.19 0.76 3.34 0.46 0.00 -1.26 -5.09 105.19 103.21 1r21 n GLY 14 Ca 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.69 1r21 n GLY 14 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1r21 s VAL 15 N 2.69 2.74 0.00 1.61 -7.23 -1.26 -5.01 120.40 113.94 1r21 s VAL 15 Ca 0.00 -0.78 0.00 0.00 -1.81 0.00 0.00 61.98 59.39 1r21 s VAL 15 Cb 0.00 -2.11 0.00 0.00 0.56 0.00 0.00 36.38 34.83 1r21 s VAL 15 CO 0.00 0.54 0.00 0.47 -0.31 0.00 0.00 175.10 175.80 1r21 n ASP 16 N 3.35 0.00 0.00 4.85 8.00 -1.26 -4.56 116.55 126.93 1r21 n ASP 16 Ca -0.18 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.32 1r21 n ASP 16 Cb 0.53 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.63 1r21 n ASP 16 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1r21 n GLY 17 N 0.00 0.02 3.76 0.44 0.00 -1.22 -1.64 105.19 106.55 1r21 n GLY 17 Ca 0.00 -1.34 -0.39 0.00 0.00 0.00 0.00 46.02 44.29 1r21 n GLY 17 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 1r21 s PRO 18 N -2.00 3.35 0.34 1.61 0.02 -0.54 -4.70 135.00 133.08 1r21 s PRO 18 Ca 0.00 2.35 0.08 0.00 0.02 0.00 0.00 61.00 63.45 1r21 s PRO 18 Cb 0.00 -2.43 -0.04 0.00 0.02 0.00 0.00 34.50 32.05 1r21 s PRO 18 CO 0.00 -1.06 0.14 -1.01 -0.33 0.00 0.00 177.00 174.75 1r21 s HIS 19 N -1.25 2.72 -0.26 6.54 3.76 -1.26 0.69 115.29 126.24 1r21 s HIS 19 Ca 0.67 -0.37 -0.03 0.00 -0.15 0.00 0.00 55.06 55.18 1r21 s HIS 19 Cb -0.43 -1.63 0.15 0.00 1.11 0.00 0.00 32.58 31.78 1r21 s HIS 19 CO 0.52 0.34 0.45 0.12 -0.85 0.00 0.00 174.74 175.33 1r21 s PHE 20 N -2.41 -1.06 0.53 1.40 2.19 0.25 -4.86 117.98 114.01 1r21 s PHE 20 Ca 0.38 1.18 -0.19 0.00 0.33 0.00 0.00 56.93 58.63 1r21 s PHE 20 Cb -0.03 0.22 -0.06 0.00 -1.31 0.00 0.00 43.02 41.84 1r21 s PHE 20 CO 0.23 -0.75 1.05 -1.25 1.83 0.00 0.00 175.22 176.33 1r21 s PRO 21 N 2.65 3.58 -1.26 10.12 0.04 -1.26 0.14 135.00 149.02 1r21 s PRO 21 Ca 0.14 1.33 -0.12 0.00 0.04 0.00 0.00 61.00 62.39 1r21 s PRO 21 Cb -0.15 -2.06 0.16 0.00 0.04 0.00 0.00 34.50 32.49 1r21 s PRO 21 CO -0.17 -0.61 1.68 -0.11 0.04 0.00 0.00 177.00 177.83 1r21 n LEU 22 N -1.38 5.92 0.01 -3.56 7.94 -0.17 -4.71 117.00 121.04 1r21 n LEU 22 Ca 0.09 -4.51 -0.12 0.00 -1.11 0.00 0.00 56.01 50.37 1r21 n LEU 22 Cb 0.52 -1.56 0.01 0.00 0.53 0.00 0.00 43.42 42.92 1r21 n LEU 22 CO 0.43 1.01 0.38 -1.28 -1.11 0.00 0.00 177.39 176.82 1r21 h SER 23 N 6.47 0.69 -3.29 1.96 0.87 -1.92 -3.44 113.55 114.89 1r21 h SER 23 Ca 0.37 -0.42 -0.65 0.00 -1.23 0.00 0.00 61.79 59.86 1r21 h SER 23 Cb 0.75 -0.20 -0.17 0.00 -0.44 0.00 0.00 62.40 62.34 1r21 h SER 23 CO 1.45 1.17 -0.62 -0.22 -0.53 0.00 0.00 176.83 178.08 1r21 s LEU 24 N -8.26 3.56 0.41 2.23 2.96 -1.26 -4.99 118.68 113.33 1r21 s LEU 24 Ca -0.08 0.06 0.12 0.00 -0.22 0.00 0.00 54.13 54.01 1r21 s LEU 24 Cb 0.10 -1.85 0.95 0.00 0.50 0.00 0.00 46.19 45.90 1r21 s LEU 24 CO 0.86 0.27 1.96 0.77 -1.32 0.00 0.00 176.35 178.89 1r21 h SER 25 N 5.97 0.45 -3.24 3.68 4.64 -1.97 -3.39 113.55 119.69 1r21 h SER 25 Ca -0.42 0.01 -0.62 0.00 -0.47 0.00 0.00 61.79 60.30 1r21 h SER 25 Cb 1.19 -0.08 -0.14 0.00 -0.31 0.00 0.00 62.40 63.05 1r21 h SER 25 CO 0.61 0.27 -0.54 0.42 -0.87 0.00 0.00 176.83 176.72 1r21 s THR 26 N -5.47 4.99 -0.13 2.95 -4.23 -1.26 -2.58 115.64 109.91 1r21 s THR 26 Ca -0.08 0.04 -0.00 0.00 -1.18 0.00 0.00 61.69 60.46 1r21 s THR 26 Cb 0.20 -3.25 -0.02 0.00 1.34 0.00 0.00 72.50 70.78 1r21 s THR 26 CO 0.76 0.47 -0.12 0.00 -0.54 0.00 0.00 174.62 175.19 1r21 s LEU 28 N 0.34 2.38 0.03 0.00 2.96 -1.26 0.46 118.68 123.59 1r21 s LEU 28 Ca -0.10 -0.35 0.05 0.00 -0.22 0.00 0.00 54.13 53.51 1r21 s LEU 28 Cb -0.16 -1.44 -0.03 0.00 0.50 0.00 0.00 46.19 45.06 1r21 s LEU 28 CO 0.06 0.33 -0.12 -0.36 -1.32 0.00 0.00 176.35 174.93 1r21 s PHE 29 N -0.68 2.73 0.00 5.38 0.40 0.22 0.89 117.98 126.92 1r21 s PHE 29 Ca 0.11 -0.15 0.00 0.00 -0.60 0.00 0.00 56.93 56.29 1r21 s PHE 29 Cb -0.10 -1.53 0.00 0.00 0.51 0.00 0.00 43.02 41.90 1r21 s PHE 29 CO 0.00 0.32 0.00 0.41 0.70 0.00 0.00 175.22 176.65 1r21 n GLY 30 N 1.47 2.27 0.25 4.36 0.00 -1.13 -1.74 105.19 110.67 1r21 n GLY 30 Ca -0.15 -1.42 -0.11 0.00 0.00 0.00 0.00 46.02 44.33 1r21 n GLY 30 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1r21 h ARG 31 N 0.00 0.83 -7.19 1.61 3.08 -1.61 0.20 114.38 111.31 1r21 h ARG 31 Ca 0.00 -0.31 -0.53 0.00 0.07 0.00 0.00 59.98 59.21 1r21 h ARG 31 Cb 0.00 -0.05 0.15 0.00 0.08 0.00 0.00 29.97 30.15 1r21 h ARG 31 CO 0.00 0.94 0.38 0.20 -1.07 0.00 0.00 179.97 180.41 1r21 s GLY 32 N -3.51 2.26 0.36 0.04 0.00 -1.26 -4.52 107.32 100.69 1r21 s GLY 32 Ca -0.12 0.80 0.13 0.00 0.00 0.00 0.00 44.72 45.53 1r21 s GLY 32 CO 0.83 1.20 1.80 1.19 0.00 0.00 0.00 173.10 178.12 1r21 h ILE 33 N -0.40 1.27 0.00 0.90 2.10 -1.95 -2.49 117.51 116.95 1r21 h ILE 33 Ca -0.47 -1.38 0.00 0.00 1.08 0.00 0.00 64.86 64.09 1r21 h ILE 33 Cb 1.29 1.75 0.00 0.00 -1.09 0.00 0.00 36.82 38.77 1r21 h ILE 33 CO 0.50 0.39 0.52 -0.08 -1.08 0.00 0.00 178.15 178.40 1r21 h GLU 34 N 0.00 0.00 -6.39 2.19 4.81 -1.95 -3.39 114.58 109.86 1r21 h GLU 34 Ca -0.00 0.00 -0.54 0.00 -0.13 0.00 0.00 59.36 58.69 1r21 h GLU 34 Cb 0.72 0.00 -0.03 0.00 0.63 0.00 0.00 28.75 30.07 1r21 h GLU 34 CO 0.05 0.00 0.30 0.00 -0.73 0.00 0.00 179.01 178.63 1r21 h ASP 36 N 6.31 0.76 -3.97 0.00 3.32 -1.42 -3.28 116.42 118.14 1r21 h ASP 36 Ca -0.42 -0.09 -0.74 0.00 0.02 0.00 0.00 57.03 55.80 1r21 h ASP 36 Cb 1.21 -0.20 -0.31 0.00 0.22 0.00 0.00 39.33 40.26 1r21 h ASP 36 CO 0.74 0.67 -0.12 -0.63 -1.72 0.00 0.00 179.24 178.18 1r21 s ILE 37 N -5.44 4.67 0.21 0.35 -1.09 0.26 -4.92 121.20 115.23 1r21 s ILE 37 Ca -0.10 -2.82 -0.30 0.00 -2.23 0.00 0.00 60.65 55.20 1r21 s ILE 37 Cb 0.16 -3.94 -0.09 0.00 -1.58 0.00 0.00 42.46 37.01 1r21 s ILE 37 CO 0.79 -0.97 1.38 -0.60 -1.23 0.00 0.00 174.94 174.31 1r21 s ARG 38 N -0.09 4.33 -0.14 2.79 3.52 -1.24 -2.85 118.95 125.28 1r21 s ARG 38 Ca 0.18 2.16 0.02 0.00 -0.13 0.00 0.00 55.73 57.97 1r21 s ARG 38 Cb -0.15 -3.17 0.01 0.00 -1.56 0.00 0.00 34.95 30.09 1r21 s ARG 38 CO -0.06 -0.35 -0.21 0.42 -0.81 0.00 0.00 175.30 174.29 1r21 s ILE 39 N 0.22 1.97 -1.15 4.11 1.01 0.06 -4.91 121.20 122.50 1r21 s ILE 39 Ca 0.59 -0.92 -0.10 0.00 0.00 0.00 0.00 60.65 60.22 1r21 s ILE 39 Cb -0.39 -1.75 0.25 0.00 0.01 0.00 0.00 42.46 40.58 1r21 s ILE 39 CO 0.39 0.53 1.22 1.67 0.00 0.00 0.00 174.94 178.75 1r21 n GLN 40 N 4.13 3.51 -3.28 2.79 -0.06 -1.26 -3.89 117.38 119.32 1r21 n GLN 40 Ca -0.20 -4.28 -0.02 0.00 -2.00 0.00 0.00 57.00 50.50 1r21 n GLN 40 Cb 0.51 -2.69 -0.04 0.00 -4.06 0.00 0.00 30.24 23.96 1r21 n GLN 40 CO 0.00 0.00 0.00 -0.51 -0.20 0.00 0.00 177.06 176.35 1r21 s LEU 41 N -0.49 -1.04 0.44 1.69 1.43 -1.26 -5.04 118.68 114.42 1r21 s LEU 41 Ca 0.34 0.65 0.22 0.00 -1.03 0.00 0.00 54.13 54.32 1r21 s LEU 41 Cb -0.08 1.71 1.20 0.00 0.03 0.00 0.00 46.19 49.05 1r21 s LEU 41 CO -0.05 -0.27 1.83 -0.65 0.23 0.00 0.00 176.35 177.44 1r21 h PRO 42 N 8.08 0.29 -0.30 1.29 0.11 -2.02 -0.47 132.00 138.99 1r21 h PRO 42 Ca -0.21 -0.02 -0.04 0.00 0.11 0.00 0.00 66.00 65.84 1r21 h PRO 42 Cb 1.15 -0.07 -0.02 0.00 0.11 0.00 0.00 31.00 32.18 1r21 h PRO 42 CO 0.25 0.19 -0.00 -0.39 -0.21 0.00 0.00 178.00 177.84 1r21 h VAL 43 N 0.30 1.18 -4.28 3.15 -1.51 -1.99 -3.43 116.25 109.66 1r21 h VAL 43 Ca 0.51 -0.71 -0.51 0.00 -1.23 0.00 0.00 66.70 64.76 1r21 h VAL 43 Cb 1.45 0.96 0.11 0.00 -2.13 0.00 0.00 31.29 31.68 1r21 h VAL 43 CO -0.17 0.24 0.34 -0.69 -1.23 0.00 0.00 177.57 176.07 1r21 s VAL 44 N -4.97 3.48 0.41 7.19 1.01 -0.19 -5.01 120.40 122.33 1r21 s VAL 44 Ca -0.07 0.54 0.00 0.00 0.00 0.00 0.00 61.98 62.45 1r21 s VAL 44 Cb 0.16 -3.08 -0.02 0.00 0.00 0.00 0.00 36.38 33.44 1r21 s VAL 44 CO 0.75 -0.57 0.63 -0.44 0.00 0.00 0.00 175.10 175.47 1r21 s SER 45 N -3.24 6.02 0.27 3.32 0.01 -1.26 -4.73 113.70 114.09 1r21 s SER 45 Ca 0.62 0.36 -0.03 0.00 1.31 0.00 0.00 55.95 58.21 1r21 s SER 45 Cb -0.17 -1.73 0.37 0.00 0.21 0.00 0.00 66.02 64.70 1r21 s SER 45 CO 0.51 -0.54 1.91 0.50 0.41 0.00 0.00 173.24 176.03 1r21 h LYS 46 N 0.53 1.19 -2.15 12.44 3.64 -1.93 -2.80 116.57 127.50 1r21 h LYS 46 Ca -0.47 -0.07 -0.56 0.00 -1.27 0.00 0.00 60.65 58.28 1r21 h LYS 46 Cb 1.24 -0.27 -0.41 0.00 -0.41 0.00 0.00 32.23 32.38 1r21 h LYS 46 CO 0.59 0.79 -0.85 1.04 -2.27 0.00 0.00 179.45 178.74 1r21 n GLN 47 N -4.45 2.09 0.03 1.90 6.02 -1.26 -3.87 117.38 117.84 1r21 n GLN 47 Ca 0.14 -4.17 -0.12 0.00 -0.01 0.00 0.00 57.00 52.84 1r21 n GLN 47 Cb 0.11 -1.94 -0.07 0.00 1.02 0.00 0.00 30.24 29.37 1r21 n GLN 47 CO 0.00 0.00 0.00 1.25 -1.01 0.00 0.00 177.06 177.30 1r21 h HIS 48 N 3.42 -0.01 -3.23 1.08 2.76 -1.20 -3.39 115.15 114.58 1r21 h HIS 48 Ca 0.13 0.00 -0.01 0.00 -2.20 0.00 0.00 60.37 58.29 1r21 h HIS 48 Cb 0.72 0.01 -0.10 0.00 1.55 0.00 0.00 27.41 29.59 1r21 h HIS 48 CO 0.64 -0.01 0.07 0.00 -1.30 0.00 0.00 177.93 177.33 1r21 s LYS 50 N -3.85 0.14 -0.37 0.00 2.20 -0.77 0.70 119.74 117.78 1r21 s LYS 50 Ca 0.08 0.35 -0.07 0.00 -0.36 0.00 0.00 55.97 55.96 1r21 s LYS 50 Cb -0.01 -0.09 0.06 0.00 -1.51 0.00 0.00 37.83 36.28 1r21 s LYS 50 CO -0.04 -0.12 0.17 0.42 -0.36 0.00 0.00 175.35 175.42 1r21 s ILE 51 N 0.85 3.93 -0.12 5.43 1.09 0.17 0.33 121.20 132.89 1r21 s ILE 51 Ca -0.06 -1.28 -0.20 0.00 -1.10 0.00 0.00 60.65 58.01 1r21 s ILE 51 Cb -0.08 -3.32 -0.04 0.00 -1.06 0.00 0.00 42.46 37.96 1r21 s ILE 51 CO -0.04 -0.33 0.55 -0.70 -0.10 0.00 0.00 174.94 174.31 1r21 s GLU 52 N 1.40 4.35 -0.10 2.79 2.12 0.50 -0.97 118.70 128.78 1r21 s GLU 52 Ca 0.01 0.57 -0.15 0.00 0.36 0.00 0.00 54.97 55.76 1r21 s GLU 52 Cb -0.21 -3.46 -0.05 0.00 0.26 0.00 0.00 34.13 30.68 1r21 s GLU 52 CO 0.02 0.09 0.36 -1.50 -0.54 0.00 0.00 175.26 173.68 1r21 s ILE 53 N 0.82 5.21 0.53 -3.70 1.10 -1.06 0.11 121.20 124.21 1r21 s ILE 53 Ca 0.29 0.70 0.04 0.00 -0.51 0.00 0.00 60.65 61.17 1r21 s ILE 53 Cb -0.16 -3.68 0.04 0.00 0.15 0.00 0.00 42.46 38.81 1r21 s ILE 53 CO 0.12 0.45 0.30 1.41 -2.11 0.00 0.00 174.94 175.11 1r21 n HIS 54 N 2.96 -0.18 -0.30 3.50 8.25 0.23 -4.93 115.22 124.75 1r21 n HIS 54 Ca -0.12 -2.31 -0.00 0.00 -0.26 0.00 0.00 57.72 55.03 1r21 n HIS 54 Cb 0.52 -0.41 0.04 0.00 1.12 0.00 0.00 29.99 31.26 1r21 n HIS 54 CO 0.00 0.00 0.00 0.39 0.64 0.00 0.00 176.34 177.37 1r21 n GLU 55 N -1.63 -0.17 -1.26 -0.41 1.02 -1.26 -3.16 120.64 113.76 1r21 n GLU 55 Ca -0.07 1.22 0.01 0.00 -0.02 0.00 0.00 57.16 58.30 1r21 n GLU 55 Cb 0.61 -1.82 -0.01 0.00 -0.02 0.00 0.00 31.44 30.21 1r21 n GLU 55 CO 0.00 0.00 0.00 0.94 1.18 0.00 0.00 177.13 179.25 1r21 n GLN 56 N -5.18 0.00 -3.74 3.49 -0.06 -1.26 -5.10 117.38 105.52 1r21 n GLN 56 Ca 0.09 -1.60 -0.13 0.00 -2.00 0.00 0.00 57.00 53.35 1r21 n GLN 56 Cb 0.33 0.10 -0.10 0.00 -4.06 0.00 0.00 30.24 26.51 1r21 n GLN 56 CO 0.00 0.00 0.00 -1.21 -0.20 0.00 0.00 177.06 175.65 1r21 s GLU 57 N 0.00 0.53 -0.06 3.69 2.02 -1.19 -5.03 118.70 118.65 1r21 s GLU 57 Ca 0.21 0.27 -0.07 0.00 0.02 0.00 0.00 54.97 55.40 1r21 s GLU 57 Cb 0.25 0.25 -0.04 0.00 0.10 0.00 0.00 34.13 34.68 1r21 s GLU 57 CO -0.11 -0.10 0.20 0.00 0.02 0.00 0.00 175.26 175.27 1r21 s ALA 58 N -0.36 3.86 -0.08 5.21 0.00 -1.26 0.75 121.76 129.89 1r21 s ALA 58 Ca -0.05 -0.60 0.02 0.00 0.00 0.00 0.00 51.96 51.34 1r21 s ALA 58 Cb -0.03 -2.03 0.01 0.00 0.00 0.00 0.00 23.12 21.07 1r21 s ALA 58 CO 0.02 0.63 -0.14 0.42 0.00 0.00 0.00 175.76 176.69 1r21 s ILE 59 N -1.13 1.31 0.41 0.00 1.09 0.31 -1.16 121.20 122.03 1r21 s ILE 59 Ca 0.20 -0.57 -0.17 0.00 -1.10 0.00 0.00 60.65 59.01 1r21 s ILE 59 Cb -0.13 -1.19 -0.09 0.00 -1.06 0.00 0.00 42.46 39.99 1r21 s ILE 59 CO 0.10 0.40 0.87 -0.22 -0.10 0.00 0.00 174.94 175.98 1r21 s LEU 60 N 0.68 3.89 -0.41 2.97 0.20 -0.48 0.19 118.68 125.71 1r21 s LEU 60 Ca -0.14 1.45 0.05 0.00 0.69 0.00 0.00 54.13 56.18 1r21 s LEU 60 Cb -0.16 -4.31 0.19 0.00 -0.43 0.00 0.00 46.19 41.48 1r21 s LEU 60 CO 0.04 -0.37 0.39 1.41 -0.29 0.00 0.00 176.35 177.53 1r21 n HIS 61 N -0.88 -0.90 -2.25 5.38 8.25 0.99 -2.66 115.22 123.14 1r21 n HIS 61 Ca 0.05 -3.30 -0.41 0.00 -0.26 0.00 0.00 57.72 53.80 1r21 n HIS 61 Cb 0.54 0.17 -0.03 0.00 1.12 0.00 0.00 29.99 31.78 1r21 n HIS 61 CO 0.00 0.00 0.00 1.21 0.64 0.00 0.00 176.34 178.19 1r21 s ASN 62 N -0.22 6.95 -0.01 0.41 3.84 -1.26 -1.85 114.94 122.80 1r21 s ASN 62 Ca 0.33 2.41 0.03 0.00 0.21 0.00 0.00 52.86 55.85 1r21 s ASN 62 Cb 0.07 -2.62 -0.05 0.00 -0.55 0.00 0.00 41.25 38.10 1r21 s ASN 62 CO -0.18 -0.46 0.06 0.49 -2.79 0.00 0.00 177.10 174.22 1r21 n PHE 63 N 2.11 0.00 -2.29 0.43 3.01 -1.06 -4.63 117.46 115.04 1r21 n PHE 63 Ca 0.04 0.00 -0.40 0.00 1.01 0.00 0.00 57.45 58.10 1r21 n PHE 63 Cb 0.43 -0.08 -0.03 0.00 -0.01 0.00 0.00 39.48 39.79 1r21 n PHE 63 CO 0.00 0.00 0.00 -1.12 1.01 0.00 0.00 176.76 176.65 1r21 s SER 64 N -2.50 6.88 -0.11 4.37 0.01 -1.18 -4.98 113.70 116.19 1r21 s SER 64 Ca -0.01 2.45 -0.13 0.00 1.31 0.00 0.00 55.95 59.57 1r21 s SER 64 Cb 0.02 -2.63 -0.05 0.00 0.21 0.00 0.00 66.02 63.57 1r21 s SER 64 CO 0.13 -0.44 -0.25 -1.54 0.41 0.00 0.00 173.24 171.55 1r21 n SER 65 N 0.74 1.67 0.02 2.44 3.41 -1.26 -4.26 113.62 116.38 1r21 n SER 65 Ca 0.01 0.27 -0.02 0.00 -0.26 0.00 0.00 58.87 58.87 1r21 n SER 65 Cb 0.44 -0.62 0.24 0.00 -0.26 0.00 0.00 64.21 64.01 1r21 n SER 65 CO 0.00 0.00 0.00 0.71 -0.16 0.00 0.00 175.04 175.59 1r21 h THR 66 N -0.71 1.24 -2.82 6.66 1.35 -2.03 -3.32 112.91 113.28 1r21 h THR 66 Ca -0.05 -1.09 -0.61 0.00 -0.55 0.00 0.00 66.41 64.11 1r21 h THR 66 Cb 0.79 1.22 -0.42 0.00 -1.73 0.00 0.00 68.15 68.01 1r21 h THR 66 CO -0.03 0.35 -0.63 0.59 -0.25 0.00 0.00 175.52 175.56 1r21 n ASN 67 N -4.18 2.79 -4.77 5.36 3.02 -1.26 -5.10 115.26 111.11 1r21 n ASN 67 Ca 0.00 -3.17 -0.37 0.00 -0.03 0.00 0.00 54.58 51.01 1r21 n ASN 67 Cb 0.35 -0.72 -0.01 0.00 -0.61 0.00 0.00 39.78 38.79 1r21 n ASN 67 CO 0.00 0.00 0.00 -2.16 -2.62 0.00 0.00 177.26 172.48 1r21 s PRO 68 N -1.53 3.73 0.79 3.52 0.04 -1.25 -4.68 135.00 135.62 1r21 s PRO 68 Ca 0.29 1.73 -0.11 0.00 0.04 0.00 0.00 61.00 62.94 1r21 s PRO 68 Cb 0.01 -2.35 0.07 0.00 0.04 0.00 0.00 34.50 32.26 1r21 s PRO 68 CO -0.14 -0.57 1.09 0.99 0.04 0.00 0.00 177.00 178.41 1r21 s THR 69 N -1.59 3.21 0.05 1.26 2.01 -1.26 -4.80 115.64 114.52 1r21 s THR 69 Ca 0.65 0.39 0.06 0.00 0.31 0.00 0.00 61.69 63.10 1r21 s THR 69 Cb -0.27 -3.07 -0.02 0.00 0.01 0.00 0.00 72.50 69.14 1r21 s THR 69 CO 0.33 -0.51 -0.17 -1.10 -0.69 0.00 0.00 174.62 172.48 1r21 s GLN 70 N -5.07 1.06 -0.01 4.92 -0.21 0.17 -1.17 119.66 119.34 1r21 s GLN 70 Ca 0.61 -0.87 0.02 0.00 0.02 0.00 0.00 55.36 55.13 1r21 s GLN 70 Cb -0.15 -1.13 0.00 0.00 1.00 0.00 0.00 33.01 32.73 1r21 s GLN 70 CO 0.55 0.28 -0.06 0.54 -2.12 0.00 0.00 175.29 174.47 1r21 s VAL 71 N -0.92 0.54 -0.66 1.09 0.11 0.11 0.20 120.40 120.87 1r21 s VAL 71 Ca 0.03 -0.26 0.00 0.00 -2.93 0.00 0.00 61.98 58.82 1r21 s VAL 71 Cb -0.09 -0.48 0.00 0.00 -1.53 0.00 0.00 36.38 34.29 1r21 s VAL 71 CO 0.02 0.17 0.00 0.59 -3.33 0.00 0.00 175.10 172.55 1r21 n ASN 72 N 3.14 -1.82 0.00 3.54 3.02 -0.47 0.29 115.26 122.96 1r21 n ASN 72 Ca -0.16 0.19 0.00 0.00 -0.03 0.00 0.00 54.58 54.58 1r21 n ASN 72 Cb 0.56 -1.90 0.00 0.00 -0.61 0.00 0.00 39.78 37.84 1r21 n ASN 72 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1r21 n GLY 73 N -0.20 0.71 3.41 7.41 0.00 -1.26 -5.06 105.19 110.20 1r21 n GLY 73 Ca -0.07 -0.20 -0.32 0.00 0.00 0.00 0.00 46.02 45.43 1r21 n GLY 73 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1r21 s SER 74 N -2.18 3.76 0.38 1.61 0.15 0.83 -5.10 113.70 113.14 1r21 s SER 74 Ca 0.00 -0.29 -0.27 0.00 0.70 0.00 0.00 55.95 56.09 1r21 s SER 74 Cb 0.00 -0.85 -0.09 0.00 -1.71 0.00 0.00 66.02 63.37 1r21 s SER 74 CO 0.00 0.31 1.24 -0.69 1.20 0.00 0.00 173.24 175.30 1r21 s VAL 75 N -0.52 2.91 -0.31 4.45 1.01 -1.26 0.09 120.40 126.77 1r21 s VAL 75 Ca 0.07 0.82 -0.07 0.00 0.00 0.00 0.00 61.98 62.80 1r21 s VAL 75 Cb -0.11 -3.49 0.02 0.00 0.00 0.00 0.00 36.38 32.80 1r21 s VAL 75 CO 0.01 0.13 0.08 -0.63 0.00 0.00 0.00 175.10 174.69 1r21 s ILE 76 N -1.29 3.88 -0.78 2.22 1.01 -0.32 -4.85 121.20 121.08 1r21 s ILE 76 Ca 0.54 -0.82 0.22 0.00 0.00 0.00 0.00 60.65 60.59 1r21 s ILE 76 Cb -0.35 -3.05 -0.23 0.00 0.01 0.00 0.00 42.46 38.84 1r21 s ILE 76 CO 0.45 0.01 0.86 0.47 0.00 0.00 0.00 174.94 176.74 1r21 n ASP 77 N 4.85 0.74 -3.80 3.58 8.00 -1.26 -4.21 116.55 124.45 1r21 n ASP 77 Ca -0.14 -0.69 -0.07 0.00 0.71 0.00 0.00 54.79 54.60 1r21 n ASP 77 Cb 0.47 1.13 -0.02 0.00 -0.02 0.00 0.00 41.12 42.68 1r21 n ASP 77 CO 0.00 0.00 0.00 -1.61 -0.39 0.00 0.00 177.20 175.20 1r21 s GLU 78 N -3.12 1.82 0.31 -1.24 2.02 -1.26 -5.03 118.70 112.19 1r21 s GLU 78 Ca 0.05 -1.03 -0.29 0.00 0.02 0.00 0.00 54.97 53.72 1r21 s GLU 78 Cb 0.16 0.61 -0.12 0.00 0.10 0.00 0.00 34.13 34.87 1r21 s GLU 78 CO 0.86 -0.83 1.37 -2.30 0.02 0.00 0.00 175.26 174.38 1r21 n PRO 79 N -0.46 2.18 -4.00 0.39 -0.02 -1.26 -4.67 135.00 127.16 1r21 n PRO 79 Ca -0.04 0.77 -0.08 0.00 -2.02 0.00 0.00 63.50 62.12 1r21 n PRO 79 Cb 0.59 -2.40 -0.09 0.00 -0.02 0.00 0.00 33.50 31.58 1r21 n PRO 79 CO 0.00 0.00 0.00 0.14 1.98 0.00 0.00 175.50 177.62 1r21 s VAL 80 N -0.67 0.15 0.36 -1.45 -7.23 -1.09 -4.98 120.40 105.50 1r21 s VAL 80 Ca 0.60 -1.55 -0.25 0.00 -1.81 0.00 0.00 61.98 58.97 1r21 s VAL 80 Cb -0.58 -1.60 -0.10 0.00 0.56 0.00 0.00 36.38 34.67 1r21 s VAL 80 CO 0.57 -0.69 0.98 -0.60 -0.31 0.00 0.00 175.10 175.06 1r21 s ARG 81 N -3.93 4.40 0.11 4.82 3.52 -1.26 -1.39 118.95 125.22 1r21 s ARG 81 Ca 0.11 1.37 0.10 0.00 -0.13 0.00 0.00 55.73 57.18 1r21 s ARG 81 Cb 0.06 -2.64 -0.04 0.00 -1.56 0.00 0.00 34.95 30.78 1r21 s ARG 81 CO -0.07 0.10 -0.23 -0.51 -0.81 0.00 0.00 175.30 173.77 1r21 s LEU 82 N -2.39 2.45 0.15 -0.88 1.43 -0.31 -4.90 118.68 114.24 1r21 s LEU 82 Ca 0.54 -0.65 0.06 0.00 -1.03 0.00 0.00 54.13 53.05 1r21 s LEU 82 Cb -0.19 -1.35 -0.04 0.00 0.03 0.00 0.00 46.19 44.64 1r21 s LEU 82 CO 0.24 0.19 0.07 -0.54 0.23 0.00 0.00 176.35 176.54 1r21 s LYS 83 N -1.96 2.68 0.20 1.70 1.02 -1.26 -4.16 119.74 117.95 1r21 s LYS 83 Ca 0.15 -0.93 -0.33 0.00 0.02 0.00 0.00 55.97 54.88 1r21 s LYS 83 Cb -0.10 -2.54 -0.13 0.00 -0.52 0.00 0.00 37.83 34.54 1r21 s LYS 83 CO 0.07 0.49 1.60 1.58 -0.92 0.00 0.00 175.35 178.16 1r21 n HIS 84 N -0.09 2.44 -0.62 3.18 -0.00 -1.26 -1.16 115.22 117.72 1r21 n HIS 84 Ca -0.09 0.23 0.00 0.00 -0.00 0.00 0.00 57.72 57.85 1r21 n HIS 84 Cb 0.54 -2.57 0.00 0.00 -0.00 0.00 0.00 29.99 27.96 1r21 n HIS 84 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.34 176.75 1r21 n GLY 85 N 3.29 0.76 3.77 1.57 0.00 0.08 -5.01 105.19 109.64 1r21 n GLY 85 Ca 0.15 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.80 1r21 n GLY 85 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1r21 s ASP 86 N -2.57 6.01 -0.13 1.61 1.01 -0.31 -4.81 116.67 117.49 1r21 s ASP 86 Ca 0.00 2.43 -0.01 0.00 0.71 0.00 0.00 52.55 55.68 1r21 s ASP 86 Cb 0.00 -2.61 -0.02 0.00 1.01 0.00 0.00 42.92 41.30 1r21 s ASP 86 CO 0.00 -1.03 -0.11 -0.69 0.21 0.00 0.00 175.17 173.55 1r21 s VAL 87 N -1.47 3.25 -0.10 -1.27 1.01 -1.26 -1.61 120.40 118.96 1r21 s VAL 87 Ca 0.64 -0.59 -0.01 0.00 0.00 0.00 0.00 61.98 62.02 1r21 s VAL 87 Cb -0.32 -2.37 -0.03 0.00 0.00 0.00 0.00 36.38 33.66 1r21 s VAL 87 CO 0.39 0.52 -0.05 -0.63 0.00 0.00 0.00 175.10 175.33 1r21 s ILE 88 N 0.26 3.81 -0.10 2.22 1.01 0.36 -1.37 121.20 127.40 1r21 s ILE 88 Ca -0.08 -0.42 0.02 0.00 0.00 0.00 0.00 60.65 60.17 1r21 s ILE 88 Cb -0.15 -2.60 0.02 0.00 0.01 0.00 0.00 42.46 39.74 1r21 s ILE 88 CO 0.05 0.56 -0.13 -0.89 0.00 0.00 0.00 174.94 174.53 1r21 s THR 89 N -0.40 1.33 0.00 2.92 2.01 0.13 0.94 115.64 122.57 1r21 s THR 89 Ca 0.06 -0.55 0.00 0.00 0.31 0.00 0.00 61.69 61.51 1r21 s THR 89 Cb -0.12 -1.23 0.00 0.00 0.01 0.00 0.00 72.50 71.15 1r21 s THR 89 CO 0.02 0.41 0.00 -0.38 -0.69 0.00 0.00 174.62 173.98 1r21 n ILE 90 N 4.20 0.00 -0.14 1.82 5.41 0.18 0.43 119.36 131.27 1r21 n ILE 90 Ca -0.19 0.00 -0.09 0.00 1.00 0.00 0.00 62.75 63.47 1r21 n ILE 90 Cb 0.51 0.00 -0.01 0.00 -0.71 0.00 0.00 39.64 39.43 1r21 n ILE 90 CO 0.00 0.00 0.00 0.40 0.00 0.00 0.00 176.55 176.95 1r21 h ILE 91 N 0.00 1.21 0.00 1.39 2.04 -1.91 -3.39 117.51 116.85 1r21 h ILE 91 Ca 0.00 -0.68 0.00 0.00 1.00 0.00 0.00 64.86 65.18 1r21 h ILE 91 Cb 0.00 0.89 0.00 0.00 -0.74 0.00 0.00 36.82 36.97 1r21 h ILE 91 CO 0.00 0.24 0.00 0.47 0.00 0.00 0.00 178.15 178.86 1r21 n ASP 92 N -4.61 0.00 -4.22 1.72 8.00 -1.26 -5.10 116.55 111.08 1r21 n ASP 92 Ca -0.00 -1.00 -0.17 0.00 0.71 0.00 0.00 54.79 54.33 1r21 n ASP 92 Cb 0.17 0.00 -0.11 0.00 -0.02 0.00 0.00 41.12 41.16 1r21 n ASP 92 CO 0.00 0.00 0.00 -0.13 -0.39 0.00 0.00 177.20 176.68 1r21 s ARG 93 N 0.00 0.97 0.06 -1.24 0.52 -1.26 -5.01 118.95 112.99 1r21 s ARG 93 Ca 0.00 -1.21 0.04 0.00 -0.52 0.00 0.00 55.73 54.04 1r21 s ARG 93 Cb 0.00 -0.82 -0.03 0.00 0.52 0.00 0.00 34.95 34.63 1r21 s ARG 93 CO 0.00 0.15 -0.11 -1.12 0.02 0.00 0.00 175.30 174.24 1r21 s SER 94 N -2.42 1.28 0.08 0.23 0.01 -1.26 0.52 113.70 112.15 1r21 s SER 94 Ca 0.08 -0.59 0.06 0.00 1.31 0.00 0.00 55.95 56.80 1r21 s SER 94 Cb -0.05 -0.01 -0.03 0.00 0.21 0.00 0.00 66.02 66.15 1r21 s SER 94 CO 0.02 -0.14 -0.16 -0.36 0.41 0.00 0.00 173.24 173.01 1r21 s PHE 95 N -1.38 1.38 -0.03 2.43 0.40 0.27 -2.45 117.98 118.60 1r21 s PHE 95 Ca -0.05 -0.46 0.07 0.00 -0.60 0.00 0.00 56.93 55.89 1r21 s PHE 95 Cb -0.10 -0.76 -0.02 0.00 0.51 0.00 0.00 43.02 42.65 1r21 s PHE 95 CO 0.01 0.10 -0.25 1.03 0.70 0.00 0.00 175.22 176.81 1r21 s ARG 96 N -1.86 2.17 -0.28 0.44 0.52 0.45 0.14 118.95 120.52 1r21 s ARG 96 Ca 0.01 -0.91 -0.07 0.00 -0.52 0.00 0.00 55.73 54.25 1r21 s ARG 96 Cb -0.10 -2.03 0.00 0.00 0.52 0.00 0.00 34.95 33.35 1r21 s ARG 96 CO 0.03 0.51 0.07 -0.47 0.02 0.00 0.00 175.30 175.45 1r21 s TYR 97 N -0.50 3.12 -0.05 -0.53 5.04 -0.63 -0.91 117.35 122.90 1r21 s TYR 97 Ca 0.07 -0.91 -0.03 0.00 -2.44 0.00 0.00 57.07 53.77 1r21 s TYR 97 Cb -0.11 -2.24 0.03 0.00 0.35 0.00 0.00 41.96 39.99 1r21 s TYR 97 CO 0.00 -0.55 0.11 -1.83 -1.34 0.00 0.00 175.55 171.94 1r21 s GLU 98 N 1.51 0.08 0.51 4.97 -1.05 -1.13 -0.74 118.70 122.84 1r21 s GLU 98 Ca 0.03 0.25 0.08 0.00 -0.15 0.00 0.00 54.97 55.18 1r21 s GLU 98 Cb -0.17 -0.10 0.05 0.00 -0.44 0.00 0.00 34.13 33.47 1r21 s GLU 98 CO 0.02 -0.11 0.70 0.54 0.95 0.00 0.00 175.26 177.36 1r21 s ASN 99 N 0.72 5.33 0.00 0.83 2.20 -1.26 -2.35 114.94 120.41 1r21 s ASN 99 Ca -0.06 -0.57 0.23 0.00 -0.94 0.00 0.00 52.86 51.53 1r21 s ASN 99 Cb -0.08 -0.24 0.19 0.00 -2.00 0.00 0.00 41.25 39.12 1r21 s ASN 99 CO -0.03 -1.09 1.24 -0.62 -2.94 0.00 0.00 177.10 173.66