#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 -1.92 -2.33 2.03 7.02 -1.26 -5.16 117.44 115.83 1r21 n TRP 2 Ca 0.00 -1.33 -0.37 0.00 -1.02 0.00 0.00 57.50 54.77 1r21 n TRP 2 Cb 0.00 1.37 -0.02 0.00 -2.42 0.00 0.00 31.31 30.24 1r21 n TRP 2 CO 0.00 0.00 0.00 -1.25 -2.02 0.00 0.00 177.69 174.42 1r21 s PRO 3 N 0.33 3.96 -0.12 -0.99 0.04 -1.26 -4.97 135.00 131.98 1r21 s PRO 3 Ca 0.26 1.75 0.18 0.00 0.04 0.00 0.00 61.00 63.24 1r21 s PRO 3 Cb 0.24 -2.54 0.28 0.00 0.04 0.00 0.00 34.50 32.52 1r21 s PRO 3 CO -0.15 -0.38 1.14 0.25 0.04 0.00 0.00 177.00 177.90 1r21 n THR 4 N -0.18 1.85 -3.68 1.26 -2.24 -1.26 -5.02 114.28 105.02 1r21 n THR 4 Ca 0.06 -2.21 -0.36 0.00 -2.27 0.00 0.00 64.05 59.26 1r21 n THR 4 Cb 0.48 -0.21 -0.07 0.00 -2.10 0.00 0.00 70.33 68.43 1r21 n THR 4 CO 0.00 0.00 0.00 -0.13 -0.57 0.00 0.00 175.07 174.37 1r21 s ARG 5 N -2.80 3.95 0.01 -0.78 0.52 -1.26 -3.36 118.95 115.24 1r21 s ARG 5 Ca 0.31 0.00 0.01 0.00 -0.52 0.00 0.00 55.73 55.53 1r21 s ARG 5 Cb 0.27 -3.33 -0.01 0.00 0.52 0.00 0.00 34.95 32.40 1r21 s ARG 5 CO 0.03 0.48 -0.04 1.03 0.02 0.00 0.00 175.30 176.81 1r21 s ARG 6 N -0.22 0.34 -0.15 3.54 0.52 -1.04 -3.68 118.95 118.26 1r21 s ARG 6 Ca 0.15 -0.34 -0.03 0.00 -0.52 0.00 0.00 55.73 54.99 1r21 s ARG 6 Cb -0.13 -0.22 -0.03 0.00 0.52 0.00 0.00 34.95 35.10 1r21 s ARG 6 CO 0.04 0.05 -0.05 -1.17 0.02 0.00 0.00 175.30 174.19 1r21 s LEU 7 N -0.62 3.19 -0.04 2.53 2.96 -1.05 -3.08 118.68 122.58 1r21 s LEU 7 Ca -0.04 -0.15 0.06 0.00 -0.22 0.00 0.00 54.13 53.78 1r21 s LEU 7 Cb -0.04 -1.76 -0.02 0.00 0.50 0.00 0.00 46.19 44.86 1r21 s LEU 7 CO -0.00 0.17 -0.21 -0.69 -1.32 0.00 0.00 176.35 174.30 1r21 s VAL 8 N 0.37 2.49 -0.25 1.68 1.01 -0.98 0.44 120.40 125.15 1r21 s VAL 8 Ca -0.05 -0.94 -0.06 0.00 0.00 0.00 0.00 61.98 60.93 1r21 s VAL 8 Cb -0.14 -1.92 -0.01 0.00 0.00 0.00 0.00 36.38 34.30 1r21 s VAL 8 CO 0.03 0.58 0.03 -0.89 0.00 0.00 0.00 175.10 174.85 1r21 s THR 9 N -0.60 3.91 -0.13 3.92 2.01 -0.99 -1.61 115.64 122.15 1r21 s THR 9 Ca 0.09 -0.38 -0.28 0.00 0.31 0.00 0.00 61.69 61.43 1r21 s THR 9 Cb -0.11 -2.84 -0.01 0.00 0.01 0.00 0.00 72.50 69.55 1r21 s THR 9 CO 0.00 0.33 0.97 -0.63 -0.69 0.00 0.00 174.62 174.60 1r21 s ILE 10 N 1.55 4.80 0.28 1.82 1.01 -0.65 0.50 121.20 130.52 1r21 s ILE 10 Ca 0.06 1.95 -0.29 0.00 0.00 0.00 0.00 60.65 62.36 1r21 s ILE 10 Cb -0.15 -4.27 -0.09 0.00 0.01 0.00 0.00 42.46 37.95 1r21 s ILE 10 CO 0.01 0.00 1.08 -0.75 0.00 0.00 0.00 174.94 175.28 1r21 s LYS 11 N 2.10 4.63 0.00 2.79 2.20 0.12 -4.34 119.74 127.24 1r21 s LYS 11 Ca 0.46 1.75 0.00 0.00 -0.36 0.00 0.00 55.97 57.81 1r21 s LYS 11 Cb -0.18 -3.15 0.00 0.00 -1.51 0.00 0.00 37.83 33.00 1r21 s LYS 11 CO 0.16 0.22 0.00 -2.13 -0.36 0.00 0.00 175.35 173.24 1r21 n ARG 12 N 1.12 0.00 -3.57 4.03 0.63 -1.26 -3.73 116.66 113.88 1r21 n ARG 12 Ca -0.01 0.00 -0.01 0.00 -0.92 0.00 0.00 57.85 56.91 1r21 n ARG 12 Cb 0.45 0.00 -0.05 0.00 0.45 0.00 0.00 32.46 33.32 1r21 n ARG 12 CO 0.00 0.00 0.00 0.45 -2.51 0.00 0.00 177.63 175.57 1r21 s SER 13 N -3.44 -0.90 0.00 6.15 0.15 -1.26 -4.90 113.70 109.50 1r21 s SER 13 Ca 0.00 1.27 0.00 0.00 0.70 0.00 0.00 55.95 57.92 1r21 s SER 13 Cb 0.00 1.92 0.00 0.00 -1.71 0.00 0.00 66.02 66.23 1r21 s SER 13 CO 0.00 -0.18 0.00 0.61 1.20 0.00 0.00 173.24 174.87 1r21 n GLY 14 N 5.04 2.79 3.18 9.45 0.00 -1.26 -5.04 105.19 119.35 1r21 n GLY 14 Ca -0.12 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.59 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 -2.77 1.84 0.28 1.61 -7.23 -1.24 -5.07 120.40 107.82 1r21 s VAL 15 Ca 0.00 -0.90 -0.29 0.00 -1.81 0.00 0.00 61.98 58.97 1r21 s VAL 15 Cb 0.00 -1.60 -0.10 0.00 0.56 0.00 0.00 36.38 35.25 1r21 s VAL 15 CO 0.00 0.51 1.28 -1.81 -0.31 0.00 0.00 175.10 174.77 1r21 s ASP 16 N 0.31 6.89 0.00 4.85 1.01 -1.26 0.14 116.67 128.61 1r21 s ASP 16 Ca -0.15 2.54 0.00 0.00 0.71 0.00 0.00 52.55 55.65 1r21 s ASP 16 Cb -0.17 -2.63 0.00 0.00 1.01 0.00 0.00 42.92 41.13 1r21 s ASP 16 CO 0.07 -0.47 0.00 0.61 0.21 0.00 0.00 175.17 175.59 1r21 n GLY 17 N 1.37 2.26 3.75 0.21 0.00 0.18 -4.41 105.19 108.56 1r21 n GLY 17 Ca 0.02 -2.08 -0.39 0.00 0.00 0.00 0.00 46.02 43.58 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 0.99 3.16 0.44 1.61 0.02 -1.24 -4.56 135.00 135.43 1r21 s PRO 18 Ca 0.00 2.27 0.02 0.00 0.02 0.00 0.00 61.00 63.31 1r21 s PRO 18 Cb 0.00 -2.28 0.00 0.00 0.02 0.00 0.00 34.50 32.24 1r21 s PRO 18 CO 0.00 -1.18 0.64 -1.01 -0.33 0.00 0.00 177.00 175.12 1r21 s HIS 19 N -1.29 3.11 -0.35 6.54 3.76 -1.26 -2.35 115.29 123.45 1r21 s HIS 19 Ca 0.71 0.06 0.00 0.00 -0.15 0.00 0.00 55.06 55.68 1r21 s HIS 19 Cb -0.41 -2.33 0.14 0.00 1.11 0.00 0.00 32.58 31.09 1r21 s HIS 19 CO 0.49 -0.38 0.22 0.12 -0.85 0.00 0.00 174.74 174.34 1r21 s PHE 20 N -2.50 0.70 0.49 1.40 2.19 0.17 -4.94 117.98 115.49 1r21 s PHE 20 Ca 0.49 -1.62 -0.23 0.00 0.33 0.00 0.00 56.93 55.90 1r21 s PHE 20 Cb -0.10 -0.89 -0.07 0.00 -1.31 0.00 0.00 43.02 40.64 1r21 s PHE 20 CO 0.36 -0.83 1.28 -2.30 1.83 0.00 0.00 175.22 175.56 1r21 n PRO 21 N 4.02 1.76 -3.31 10.12 -0.02 -1.26 -2.51 135.00 143.79 1r21 n PRO 21 Ca 0.12 0.64 -0.39 0.00 -2.02 0.00 0.00 63.50 61.85 1r21 n PRO 21 Cb 0.37 -2.45 -0.08 0.00 -0.02 0.00 0.00 33.50 31.32 1r21 n PRO 21 CO 0.00 0.00 0.00 -0.51 1.98 0.00 0.00 175.50 176.97 1r21 s LEU 22 N -2.46 4.08 0.00 2.45 1.43 -1.24 -4.83 118.68 118.11 1r21 s LEU 22 Ca 0.67 0.47 0.00 0.00 -1.03 0.00 0.00 54.13 54.24 1r21 s LEU 22 Cb -0.46 -2.57 0.00 0.00 0.03 0.00 0.00 46.19 43.19 1r21 s LEU 22 CO 0.53 -0.20 0.00 -1.54 0.23 0.00 0.00 176.35 175.38 1r21 n SER 23 N 5.16 0.45 -4.75 2.29 3.41 -1.26 -4.98 113.62 113.95 1r21 n SER 23 Ca -0.06 -0.11 -0.34 0.00 -0.26 0.00 0.00 58.87 58.10 1r21 n SER 23 Cb 0.50 0.30 -0.08 0.00 -0.26 0.00 0.00 64.21 64.68 1r21 n SER 23 CO 0.00 0.00 0.00 -0.76 -0.16 0.00 0.00 175.04 174.12 1r21 s LEU 24 N -0.70 3.82 0.59 1.04 1.02 -1.26 -4.99 118.68 118.20 1r21 s LEU 24 Ca 0.00 0.19 0.38 0.00 0.02 0.00 0.00 54.13 54.72 1r21 s LEU 24 Cb 0.00 -2.03 1.85 0.00 0.02 0.00 0.00 46.19 46.03 1r21 s LEU 24 CO 0.00 0.34 2.15 0.77 0.02 0.00 0.00 176.35 179.63 1r21 h SER 25 N 4.71 0.00 -3.44 2.29 4.64 -1.97 -3.42 113.55 116.36 1r21 h SER 25 Ca -0.51 0.00 -0.45 0.00 -0.47 0.00 0.00 61.79 60.36 1r21 h SER 25 Cb 1.19 0.00 -0.34 0.00 -0.31 0.00 0.00 62.40 62.95 1r21 h SER 25 CO 0.58 0.00 -0.79 0.42 -0.87 0.00 0.00 176.83 176.17 1r21 s THR 26 N -3.88 0.76 -0.18 2.95 -4.23 -1.26 -0.74 115.64 109.07 1r21 s THR 26 Ca -0.02 -0.25 -0.07 0.00 -1.18 0.00 0.00 61.69 60.17 1r21 s THR 26 Cb 0.11 -0.74 -0.04 0.00 1.34 0.00 0.00 72.50 73.17 1r21 s THR 26 CO 0.47 0.27 0.06 0.00 -0.54 0.00 0.00 174.62 174.88 1r21 s LEU 28 N 0.28 1.97 0.11 0.00 2.96 -1.26 0.66 118.68 123.39 1r21 s LEU 28 Ca 0.03 -0.41 0.04 0.00 -0.22 0.00 0.00 54.13 53.57 1r21 s LEU 28 Cb -0.12 -1.12 -0.04 0.00 0.50 0.00 0.00 46.19 45.41 1r21 s LEU 28 CO 0.00 0.18 0.07 -0.36 -1.32 0.00 0.00 176.35 174.92 1r21 s PHE 29 N 0.01 3.12 0.00 5.38 0.40 0.19 0.11 117.98 127.20 1r21 s PHE 29 Ca -0.05 0.03 0.00 0.00 -0.60 0.00 0.00 56.93 56.31 1r21 s PHE 29 Cb -0.13 -1.57 0.00 0.00 0.51 0.00 0.00 43.02 41.83 1r21 s PHE 29 CO 0.03 0.51 0.00 0.41 0.70 0.00 0.00 175.22 176.87 1r21 n GLY 30 N 0.27 3.94 0.30 4.36 0.00 -1.13 -2.66 105.19 110.28 1r21 n GLY 30 Ca -0.09 -1.25 -0.10 0.00 0.00 0.00 0.00 46.02 44.58 1r21 n GLY 30 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 173.32 173.23 1r21 h ARG 31 N 0.00 1.06 -6.85 1.61 2.43 -1.62 -1.11 114.38 109.90 1r21 h ARG 31 Ca 0.00 -0.38 -0.56 0.00 -0.81 0.00 0.00 59.98 58.23 1r21 h ARG 31 Cb 0.00 -0.08 0.17 0.00 -0.42 0.00 0.00 29.97 29.65 1r21 h ARG 31 CO 0.00 1.07 0.02 0.41 -1.51 0.00 0.00 179.97 179.96 1r21 n GLY 32 N -0.31 -0.60 0.24 2.80 0.00 -1.26 -4.60 105.19 101.46 1r21 n GLY 32 Ca 0.02 -0.27 0.09 0.00 0.00 0.00 0.00 46.02 45.87 1r21 n GLY 32 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 1r21 h ILE 33 N 0.01 0.81 -0.07 -0.61 2.10 -1.96 -2.61 117.51 115.19 1r21 h ILE 33 Ca -0.47 -0.69 0.02 0.00 1.08 0.00 0.00 64.86 64.80 1r21 h ILE 33 Cb 1.35 1.41 -0.00 0.00 -1.09 0.00 0.00 36.82 38.49 1r21 h ILE 33 CO 0.48 0.17 0.06 -0.08 -1.08 0.00 0.00 178.15 177.70 1r21 h GLU 34 N 0.00 0.00 -6.57 2.19 4.81 -1.93 -3.42 114.58 109.65 1r21 h GLU 34 Ca -0.00 0.00 -0.53 0.00 -0.13 0.00 0.00 59.36 58.70 1r21 h GLU 34 Cb 0.39 0.00 0.03 0.00 0.63 0.00 0.00 28.75 29.80 1r21 h GLU 34 CO 0.02 0.00 0.70 0.00 -0.73 0.00 0.00 179.01 179.01 1r21 h ASP 36 N 6.48 0.60 -3.44 0.00 3.32 -1.38 -3.23 116.42 118.77 1r21 h ASP 36 Ca -0.43 -0.13 -0.74 0.00 0.02 0.00 0.00 57.03 55.76 1r21 h ASP 36 Cb 1.21 -0.16 -0.33 0.00 0.22 0.00 0.00 39.33 40.27 1r21 h ASP 36 CO 0.84 0.67 0.09 -0.63 -1.72 0.00 0.00 179.24 178.49 1r21 s ILE 37 N -4.97 4.92 0.19 0.35 -1.09 0.31 -4.92 121.20 115.98 1r21 s ILE 37 Ca -0.08 -3.68 -0.31 0.00 -2.23 0.00 0.00 60.65 54.35 1r21 s ILE 37 Cb 0.15 -4.01 -0.10 0.00 -1.58 0.00 0.00 42.46 36.92 1r21 s ILE 37 CO 0.78 -1.12 1.48 -0.60 -1.23 0.00 0.00 174.94 174.25 1r21 s ARG 38 N -1.27 4.26 -0.15 2.79 3.52 -1.22 -2.83 118.95 124.06 1r21 s ARG 38 Ca 0.28 2.27 0.01 0.00 -0.13 0.00 0.00 55.73 58.16 1r21 s ARG 38 Cb -0.08 -3.16 0.00 0.00 -1.56 0.00 0.00 34.95 30.15 1r21 s ARG 38 CO -0.11 -0.49 -0.17 0.42 -0.81 0.00 0.00 175.30 174.14 1r21 s ILE 39 N 0.67 2.46 -1.16 4.11 1.01 -0.42 -4.90 121.20 122.98 1r21 s ILE 39 Ca 0.64 -0.84 -0.14 0.00 0.00 0.00 0.00 60.65 60.31 1r21 s ILE 39 Cb -0.41 -2.02 0.17 0.00 0.01 0.00 0.00 42.46 40.21 1r21 s ILE 39 CO 0.36 0.53 1.36 -1.10 0.00 0.00 0.00 174.94 176.08 1r21 s GLN 40 N 0.82 4.02 -0.27 2.79 -0.21 -1.26 -3.68 119.66 121.86 1r21 s GLN 40 Ca -0.06 -2.51 -0.02 0.00 0.02 0.00 0.00 55.36 52.79 1r21 s GLN 40 Cb -0.15 -5.00 0.16 0.00 1.00 0.00 0.00 33.01 29.02 1r21 s GLN 40 CO -0.01 -1.72 0.50 -1.17 -2.12 0.00 0.00 175.29 170.77 1r21 s LEU 41 N 1.50 -1.03 0.39 2.90 1.98 -1.26 -5.04 118.68 118.12 1r21 s LEU 41 Ca 0.40 0.59 0.16 0.00 -2.89 0.00 0.00 54.13 52.40 1r21 s LEU 41 Cb -0.04 1.68 1.04 0.00 0.66 0.00 0.00 46.19 49.53 1r21 s LEU 41 CO -0.02 -0.28 1.79 -0.65 -1.89 0.00 0.00 176.35 175.31 1r21 h PRO 42 N 8.09 0.44 0.00 0.98 0.11 -2.02 0.16 132.00 139.76 1r21 h PRO 42 Ca -0.21 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.87 1r21 h PRO 42 Cb 1.16 -0.10 0.00 0.00 0.11 0.00 0.00 31.00 32.17 1r21 h PRO 42 CO 0.26 0.29 0.00 1.33 -0.21 0.00 0.00 178.00 179.67 1r21 n VAL 43 N -4.62 0.00 -4.01 3.15 0.24 -1.26 -4.74 118.33 107.09 1r21 n VAL 43 Ca 0.23 0.00 -0.22 0.00 -2.04 0.00 0.00 64.34 62.32 1r21 n VAL 43 Cb 0.78 -0.20 -0.04 0.00 -1.47 0.00 0.00 33.84 32.91 1r21 n VAL 43 CO 0.00 0.00 0.00 -0.69 -2.14 0.00 0.00 176.83 174.00 1r21 s VAL 44 N -2.00 4.28 0.13 3.34 1.01 0.57 -4.95 120.40 122.78 1r21 s VAL 44 Ca 0.01 -1.35 0.03 0.00 0.00 0.00 0.00 61.98 60.67 1r21 s VAL 44 Cb 0.00 -3.39 -0.04 0.00 0.00 0.00 0.00 36.38 32.96 1r21 s VAL 44 CO 0.01 -0.30 0.17 -0.55 0.00 0.00 0.00 175.10 174.43 1r21 s SER 45 N -3.90 5.86 0.31 3.32 0.15 -1.26 -4.71 113.70 113.47 1r21 s SER 45 Ca 0.35 0.03 -0.01 0.00 0.70 0.00 0.00 55.95 57.02 1r21 s SER 45 Cb -0.08 -1.65 0.49 0.00 -1.71 0.00 0.00 66.02 63.07 1r21 s SER 45 CO 0.26 0.10 1.97 0.11 1.20 0.00 0.00 173.24 176.88 1r21 h LYS 46 N 2.61 1.02 -1.57 5.44 1.57 -1.91 -2.24 116.57 121.49 1r21 h LYS 46 Ca -0.47 -0.07 -0.62 0.00 -1.87 0.00 0.00 60.65 57.62 1r21 h LYS 46 Cb 1.19 -0.23 -0.39 0.00 0.08 0.00 0.00 32.23 32.88 1r21 h LYS 46 CO 0.67 0.68 -0.40 1.04 -0.57 0.00 0.00 179.45 180.87 1r21 n GLN 47 N -4.41 3.31 0.40 3.15 3.00 -1.26 -3.89 117.38 117.68 1r21 n GLN 47 Ca 0.08 -4.31 -0.18 0.00 -0.01 0.00 0.00 57.00 52.58 1r21 n GLN 47 Cb 0.04 -2.26 -0.09 0.00 0.00 0.00 0.00 30.24 27.93 1r21 n GLN 47 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.06 178.31 1r21 h HIS 48 N 2.63 -0.93 -4.01 1.08 2.76 -1.17 -3.36 115.15 112.16 1r21 h HIS 48 Ca 0.35 -0.02 -0.14 0.00 -2.20 0.00 0.00 60.37 58.37 1r21 h HIS 48 Cb 0.78 0.31 -0.18 0.00 1.55 0.00 0.00 27.41 29.88 1r21 h HIS 48 CO 0.89 -0.57 -0.62 0.00 -1.30 0.00 0.00 177.93 176.32 1r21 s LYS 50 N -2.79 -0.02 -0.35 0.00 2.20 -0.72 0.56 119.74 118.62 1r21 s LYS 50 Ca -0.04 0.36 -0.09 0.00 -0.36 0.00 0.00 55.97 55.85 1r21 s LYS 50 Cb -0.00 -0.34 0.03 0.00 -1.51 0.00 0.00 37.83 36.00 1r21 s LYS 50 CO -0.06 -0.26 0.15 0.42 -0.36 0.00 0.00 175.35 175.24 1r21 s ILE 51 N 1.75 4.20 0.11 5.43 1.01 0.21 0.30 121.20 134.20 1r21 s ILE 51 Ca -0.01 -0.92 -0.25 0.00 0.00 0.00 0.00 60.65 59.47 1r21 s ILE 51 Cb -0.12 -3.32 -0.07 0.00 0.01 0.00 0.00 42.46 38.96 1r21 s ILE 51 CO -0.04 -0.16 0.77 -1.61 0.00 0.00 0.00 174.94 173.91 1r21 s GLU 52 N 1.49 4.53 -0.15 2.79 2.02 0.52 0.49 118.70 130.39 1r21 s GLU 52 Ca 0.01 1.12 -0.04 0.00 0.02 0.00 0.00 54.97 56.07 1r21 s GLU 52 Cb -0.19 -3.31 -0.03 0.00 0.10 0.00 0.00 34.13 30.70 1r21 s GLU 52 CO 0.05 0.43 -0.02 0.42 0.02 0.00 0.00 175.26 176.16 1r21 s ILE 53 N -0.60 4.10 0.00 -1.63 -1.09 0.08 0.11 121.20 122.17 1r21 s ILE 53 Ca 0.37 -0.29 0.00 0.00 -2.23 0.00 0.00 60.65 58.50 1r21 s ILE 53 Cb -0.22 -2.80 0.00 0.00 -1.58 0.00 0.00 42.46 37.86 1r21 s ILE 53 CO 0.25 0.50 0.00 0.00 -1.23 0.00 0.00 174.94 174.45 1r21 n HIS 54 N 3.41 0.00 -0.00 3.97 1.44 -0.84 -4.75 115.22 118.44 1r21 n HIS 54 Ca -0.17 0.00 -0.00 0.00 -2.01 0.00 0.00 57.72 55.54 1r21 n HIS 54 Cb 0.52 0.00 -0.00 0.00 0.12 0.00 0.00 29.99 30.63 1r21 n HIS 54 CO 0.00 0.00 0.00 0.39 -2.81 0.00 0.00 176.34 173.92 1r21 n GLU 55 N 0.00 -0.00 -1.18 -1.40 1.02 -1.26 -3.20 120.64 114.61 1r21 n GLU 55 Ca 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 57.16 57.20 1r21 n GLU 55 Cb 0.00 -0.09 -0.01 0.00 -0.02 0.00 0.00 31.44 31.33 1r21 n GLU 55 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1r21 n GLN 56 N -2.40 0.00 -3.66 3.49 10.64 -1.26 -5.11 117.38 119.08 1r21 n GLN 56 Ca 0.00 -1.50 -0.15 0.00 -1.83 0.00 0.00 57.00 53.52 1r21 n GLN 56 Cb 0.00 0.06 -0.08 0.00 -0.86 0.00 0.00 30.24 29.36 1r21 n GLN 56 CO 0.00 0.00 0.00 -2.00 -1.83 0.00 0.00 177.06 173.23 1r21 s GLU 57 N 0.00 0.80 0.04 2.61 2.12 -1.19 -5.06 118.70 118.02 1r21 s GLU 57 Ca 0.19 0.17 -0.16 0.00 0.36 0.00 0.00 54.97 55.53 1r21 s GLU 57 Cb 0.22 0.37 -0.06 0.00 0.26 0.00 0.00 34.13 34.92 1r21 s GLU 57 CO -0.09 -0.21 0.46 0.00 -0.54 0.00 0.00 175.26 174.87 1r21 s ALA 58 N -0.93 3.66 -0.08 6.30 0.00 -1.26 -1.99 121.76 127.45 1r21 s ALA 58 Ca -0.10 -0.15 0.03 0.00 0.00 0.00 0.00 51.96 51.74 1r21 s ALA 58 Cb -0.03 -2.46 0.01 0.00 0.00 0.00 0.00 23.12 20.64 1r21 s ALA 58 CO 0.06 0.46 -0.16 0.42 0.00 0.00 0.00 175.76 176.54 1r21 s ILE 59 N -1.14 1.42 0.38 0.00 -1.09 0.29 -2.94 121.20 118.12 1r21 s ILE 59 Ca 0.27 -0.64 -0.24 0.00 -2.23 0.00 0.00 60.65 57.81 1r21 s ILE 59 Cb -0.17 -1.28 -0.10 0.00 -1.58 0.00 0.00 42.46 39.33 1r21 s ILE 59 CO 0.16 0.42 0.99 -0.22 -1.23 0.00 0.00 174.94 175.06 1r21 s LEU 60 N 0.66 4.18 -0.42 2.97 2.96 -0.65 0.19 118.68 128.57 1r21 s LEU 60 Ca -0.14 1.91 0.05 0.00 -0.22 0.00 0.00 54.13 55.73 1r21 s LEU 60 Cb -0.16 -4.19 0.19 0.00 0.50 0.00 0.00 46.19 42.53 1r21 s LEU 60 CO 0.04 -0.32 0.41 1.41 -1.32 0.00 0.00 176.35 176.57 1r21 n HIS 61 N 0.06 -1.15 -2.59 5.38 8.25 0.89 -2.61 115.22 123.44 1r21 n HIS 61 Ca 0.04 -3.14 -0.40 0.00 -0.26 0.00 0.00 57.72 53.95 1r21 n HIS 61 Cb 0.51 0.30 -0.05 0.00 1.12 0.00 0.00 29.99 31.87 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 -0.11 7.42 -0.13 0.41 3.84 -1.26 -1.76 114.94 123.34 1r21 s ASN 62 Ca 0.33 2.10 0.02 0.00 0.21 0.00 0.00 52.86 55.53 1r21 s ASN 62 Cb 0.06 -2.62 -0.10 0.00 -0.55 0.00 0.00 41.25 38.05 1r21 s ASN 62 CO -0.17 -0.04 -0.10 0.49 -2.79 0.00 0.00 177.10 174.49 1r21 n PHE 63 N 1.55 0.00 -1.72 0.43 3.01 -1.05 -4.65 117.46 115.03 1r21 n PHE 63 Ca -0.01 0.00 -0.43 0.00 1.01 0.00 0.00 57.45 58.03 1r21 n PHE 63 Cb 0.46 -0.54 -0.02 0.00 -0.01 0.00 0.00 39.48 39.38 1r21 n PHE 63 CO 0.00 0.00 0.00 0.45 1.01 0.00 0.00 176.76 178.22 1r21 n SER 64 N -2.83 3.37 -0.10 4.37 2.88 -1.23 -4.94 113.62 115.13 1r21 n SER 64 Ca -0.24 1.16 -0.15 0.00 -1.33 0.00 0.00 58.87 58.31 1r21 n SER 64 Cb 0.78 -1.53 -0.05 0.00 -0.75 0.00 0.00 64.21 62.65 1r21 n SER 64 CO 0.00 0.00 0.00 -1.54 -1.23 0.00 0.00 175.04 172.27 1r21 n SER 65 N 1.77 1.94 -0.16 -3.46 3.41 -1.26 -4.03 113.62 111.82 1r21 n SER 65 Ca 0.08 0.33 -0.09 0.00 -0.26 0.00 0.00 58.87 58.93 1r21 n SER 65 Cb 0.35 -0.76 0.00 0.00 -0.26 0.00 0.00 64.21 63.54 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 -0.99 1.25 -3.07 6.66 1.35 -2.00 -3.34 112.91 112.76 1r21 h THR 66 Ca -0.21 -0.90 -0.62 0.00 -0.55 0.00 0.00 66.41 64.12 1r21 h THR 66 Cb 1.18 0.92 -0.42 0.00 -1.73 0.00 0.00 68.15 68.11 1r21 h THR 66 CO -0.13 0.32 -0.54 -0.46 -0.25 0.00 0.00 175.52 174.46 1r21 n ASN 67 N -4.45 3.13 -4.82 5.36 6.94 -1.26 -5.09 115.26 115.07 1r21 n ASN 67 Ca 0.01 -3.22 -0.33 0.00 -0.02 0.00 0.00 54.58 51.02 1r21 n ASN 67 Cb 0.25 -0.77 -0.05 0.00 -2.36 0.00 0.00 39.78 36.84 1r21 n ASN 67 CO 0.00 0.00 0.00 -2.16 -1.03 0.00 0.00 177.26 174.07 1r21 s PRO 68 N -1.51 4.01 0.84 -0.53 0.04 -1.26 -4.64 135.00 131.96 1r21 s PRO 68 Ca 0.25 1.16 -0.10 0.00 0.04 0.00 0.00 61.00 62.35 1r21 s PRO 68 Cb -0.04 -2.14 0.10 0.00 0.04 0.00 0.00 34.50 32.46 1r21 s PRO 68 CO -0.16 -0.22 1.11 0.99 0.04 0.00 0.00 177.00 178.75 1r21 s THR 69 N -2.22 2.78 0.01 1.26 2.01 -1.26 -4.70 115.64 113.51 1r21 s THR 69 Ca 0.63 0.25 0.07 0.00 0.31 0.00 0.00 61.69 62.95 1r21 s THR 69 Cb -0.12 -2.55 -0.02 0.00 0.01 0.00 0.00 72.50 69.83 1r21 s THR 69 CO 0.19 -0.33 -0.21 -1.10 -0.69 0.00 0.00 174.62 172.48 1r21 s GLN 70 N -4.80 1.60 -0.06 4.92 -0.21 0.36 -1.35 119.66 120.13 1r21 s GLN 70 Ca 0.64 -0.82 0.03 0.00 0.02 0.00 0.00 55.36 55.22 1r21 s GLN 70 Cb -0.20 -1.60 0.01 0.00 1.00 0.00 0.00 33.01 32.22 1r21 s GLN 70 CO 0.57 0.43 -0.13 0.08 -2.12 0.00 0.00 175.29 174.12 1r21 s VAL 71 N -0.60 1.15 -1.08 1.09 1.01 0.15 0.10 120.40 122.23 1r21 s VAL 71 Ca 0.08 -0.51 0.00 0.00 0.00 0.00 0.00 61.98 61.55 1r21 s VAL 71 Cb -0.08 -1.04 0.00 0.00 0.00 0.00 0.00 36.38 35.26 1r21 s VAL 71 CO 0.00 0.35 0.00 0.59 0.00 0.00 0.00 175.10 176.04 1r21 n ASN 72 N 3.62 -3.76 0.00 3.32 5.03 -0.77 0.25 115.26 122.95 1r21 n ASN 72 Ca -0.21 0.22 0.00 0.00 0.87 0.00 0.00 54.58 55.45 1r21 n ASN 72 Cb 0.52 -3.25 0.00 0.00 -1.02 0.00 0.00 39.78 36.03 1r21 n ASN 72 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 1r21 n GLY 73 N -0.70 1.32 3.90 7.41 0.00 -1.26 -5.02 105.19 110.83 1r21 n GLY 73 Ca -0.14 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.59 1r21 n GLY 73 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1r21 s SER 74 N -3.17 6.47 0.23 1.61 0.01 0.70 -5.06 113.70 114.49 1r21 s SER 74 Ca 0.00 0.79 -0.22 0.00 1.31 0.00 0.00 55.95 57.83 1r21 s SER 74 Cb 0.00 -2.17 -0.09 0.00 0.21 0.00 0.00 66.02 63.97 1r21 s SER 74 CO 0.00 -0.21 0.78 -0.69 0.41 0.00 0.00 173.24 173.53 1r21 s VAL 75 N -2.09 4.46 -0.41 3.43 1.01 -1.26 0.33 120.40 125.87 1r21 s VAL 75 Ca 0.45 1.47 -0.13 0.00 0.00 0.00 0.00 61.98 63.77 1r21 s VAL 75 Cb -0.11 -3.94 0.04 0.00 0.00 0.00 0.00 36.38 32.37 1r21 s VAL 75 CO 0.29 0.25 0.28 -0.63 0.00 0.00 0.00 175.10 175.29 1r21 s ILE 76 N -1.48 4.90 -2.56 2.22 -1.09 -0.45 -4.84 121.20 117.89 1r21 s ILE 76 Ca 0.43 -0.90 0.22 0.00 -2.23 0.00 0.00 60.65 58.18 1r21 s ILE 76 Cb -0.18 -3.80 0.29 0.00 -1.58 0.00 0.00 42.46 37.19 1r21 s ILE 76 CO 0.22 -0.36 1.29 -0.90 -1.23 0.00 0.00 174.94 173.96 1r21 n ASP 77 N 5.08 3.13 -3.59 3.58 5.75 -1.26 -4.44 116.55 124.80 1r21 n ASP 77 Ca -0.11 -1.95 0.01 0.00 -0.01 0.00 0.00 54.79 52.72 1r21 n ASP 77 Cb 0.46 -0.12 -0.01 0.00 -1.03 0.00 0.00 41.12 40.41 1r21 n ASP 77 CO 0.00 0.00 0.00 -1.83 -0.11 0.00 0.00 177.20 175.26 1r21 s GLU 78 N -1.64 0.08 0.29 0.11 -1.05 -1.26 -5.09 118.70 110.13 1r21 s GLU 78 Ca 0.32 -0.04 -0.29 0.00 -0.15 0.00 0.00 54.97 54.80 1r21 s GLU 78 Cb 0.20 0.03 -0.13 0.00 -0.44 0.00 0.00 34.13 33.79 1r21 s GLU 78 CO 0.29 -0.04 1.29 -2.30 0.95 0.00 0.00 175.26 175.45 1r21 n PRO 79 N -0.32 1.93 -4.15 -4.83 -0.02 -1.26 -4.71 135.00 121.64 1r21 n PRO 79 Ca -0.04 0.68 -0.10 0.00 -2.02 0.00 0.00 63.50 62.02 1r21 n PRO 79 Cb 0.61 -2.26 -0.10 0.00 -0.02 0.00 0.00 33.50 31.73 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 -0.63 0.45 0.09 -1.45 -7.23 -1.07 -5.00 120.40 105.55 1r21 s VAL 80 Ca 0.62 -1.89 -0.28 0.00 -1.81 0.00 0.00 61.98 58.62 1r21 s VAL 80 Cb -0.63 -1.73 -0.06 0.00 0.56 0.00 0.00 36.38 34.52 1r21 s VAL 80 CO 0.56 -0.81 0.87 -0.60 -0.31 0.00 0.00 175.10 174.81 1r21 s ARG 81 N -3.90 4.61 -0.19 4.82 3.52 -1.26 -1.64 118.95 124.90 1r21 s ARG 81 Ca 0.13 1.27 -0.05 0.00 -0.13 0.00 0.00 55.73 56.95 1r21 s ARG 81 Cb 0.07 -3.36 -0.03 0.00 -1.56 0.00 0.00 34.95 30.07 1r21 s ARG 81 CO -0.05 0.27 -0.00 -0.51 -0.81 0.00 0.00 175.30 174.20 1r21 s LEU 82 N -0.10 3.32 0.20 -0.88 1.43 -1.15 -4.93 118.68 116.58 1r21 s LEU 82 Ca 0.43 -0.15 -0.08 0.00 -1.03 0.00 0.00 54.13 53.30 1r21 s LEU 82 Cb -0.22 -1.83 -0.06 0.00 0.03 0.00 0.00 46.19 44.10 1r21 s LEU 82 CO 0.27 0.10 0.49 -0.54 0.23 0.00 0.00 176.35 176.90 1r21 s LYS 83 N 0.78 3.73 0.29 1.70 1.02 -1.26 -4.43 119.74 121.57 1r21 s LYS 83 Ca 0.00 0.13 -0.30 0.00 0.02 0.00 0.00 55.97 55.82 1r21 s LYS 83 Cb -0.14 -2.72 -0.12 0.00 -0.52 0.00 0.00 37.83 34.33 1r21 s LYS 83 CO 0.02 0.36 1.49 1.58 -0.92 0.00 0.00 175.35 177.88 1r21 n HIS 84 N -0.11 2.59 -0.14 3.18 -0.00 -1.26 -1.59 115.22 117.88 1r21 n HIS 84 Ca -0.01 0.36 0.00 0.00 -0.00 0.00 0.00 57.72 58.08 1r21 n HIS 84 Cb 0.52 -2.53 0.00 0.00 -0.00 0.00 0.00 29.99 27.99 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 1.81 0.66 3.82 1.57 0.00 -0.90 -4.99 105.19 107.15 1r21 n GLY 85 Ca 0.08 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.77 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 -2.79 6.32 -0.09 1.61 1.01 -0.62 -4.90 116.67 117.20 1r21 s ASP 86 Ca 0.00 1.75 0.03 0.00 0.71 0.00 0.00 52.55 55.03 1r21 s ASP 86 Cb 0.00 -2.53 -0.01 0.00 1.01 0.00 0.00 42.92 41.38 1r21 s ASP 86 CO 0.00 -0.79 -0.18 -0.69 0.21 0.00 0.00 175.17 173.72 1r21 s VAL 87 N -2.36 2.65 -0.16 -1.27 1.01 -1.26 -2.33 120.40 116.68 1r21 s VAL 87 Ca 0.63 -0.83 -0.04 0.00 0.00 0.00 0.00 61.98 61.74 1r21 s VAL 87 Cb -0.13 -2.05 -0.03 0.00 0.00 0.00 0.00 36.38 34.16 1r21 s VAL 87 CO 0.28 0.55 -0.03 -0.63 0.00 0.00 0.00 175.10 175.28 1r21 s ILE 88 N 0.05 4.01 -0.07 2.22 1.01 0.78 -1.86 121.20 127.35 1r21 s ILE 88 Ca -0.07 -0.32 0.02 0.00 0.00 0.00 0.00 60.65 60.28 1r21 s ILE 88 Cb -0.15 -2.76 0.01 0.00 0.01 0.00 0.00 42.46 39.57 1r21 s ILE 88 CO 0.05 0.49 -0.12 -0.89 0.00 0.00 0.00 174.94 174.47 1r21 s THR 89 N 0.31 1.14 0.00 2.92 2.01 0.29 0.32 115.64 122.63 1r21 s THR 89 Ca -0.03 -0.48 0.00 0.00 0.31 0.00 0.00 61.69 61.49 1r21 s THR 89 Cb -0.14 -1.04 0.00 0.00 0.01 0.00 0.00 72.50 71.33 1r21 s THR 89 CO 0.03 0.36 0.00 -0.38 -0.69 0.00 0.00 174.62 173.93 1r21 n ILE 90 N 3.81 0.00 -0.15 1.82 2.08 0.77 0.14 119.36 127.84 1r21 n ILE 90 Ca -0.23 0.00 -0.09 0.00 0.56 0.00 0.00 62.75 62.99 1r21 n ILE 90 Cb 0.52 0.00 -0.00 0.00 -0.75 0.00 0.00 39.64 39.40 1r21 n ILE 90 CO 0.00 0.00 0.00 0.40 0.56 0.00 0.00 176.55 177.51 1r21 h ILE 91 N 0.00 1.22 0.00 1.39 2.04 -1.91 -3.39 117.51 116.86 1r21 h ILE 91 Ca 0.00 -0.71 0.00 0.00 1.00 0.00 0.00 64.86 65.15 1r21 h ILE 91 Cb 0.00 0.88 0.00 0.00 -0.74 0.00 0.00 36.82 36.96 1r21 h ILE 91 CO 0.00 0.25 -0.19 -0.90 0.00 0.00 0.00 178.15 177.31 1r21 n ASP 92 N -4.58 0.00 -4.26 1.72 5.68 -1.26 -5.10 116.55 108.75 1r21 n ASP 92 Ca 0.00 -1.39 -0.24 0.00 -0.50 0.00 0.00 54.79 52.67 1r21 n ASP 92 Cb 0.18 -0.08 -0.13 0.00 -1.14 0.00 0.00 41.12 39.95 1r21 n ASP 92 CO 0.00 0.00 0.00 -0.13 -1.33 0.00 0.00 177.20 175.74 1r21 s ARG 93 N 0.00 1.17 -0.16 0.11 0.52 -1.26 -4.94 118.95 114.39 1r21 s ARG 93 Ca 0.00 -1.06 -0.02 0.00 -0.52 0.00 0.00 55.73 54.14 1r21 s ARG 93 Cb 0.00 -1.36 -0.01 0.00 0.52 0.00 0.00 34.95 34.09 1r21 s ARG 93 CO 0.00 0.33 -0.09 0.45 0.02 0.00 0.00 175.30 176.01 1r21 s SER 94 N -1.62 4.24 -0.10 0.23 0.15 -1.26 -0.16 113.70 115.18 1r21 s SER 94 Ca 0.06 -0.31 0.03 0.00 0.70 0.00 0.00 55.95 56.43 1r21 s SER 94 Cb -0.09 -1.68 -0.01 0.00 -1.71 0.00 0.00 66.02 62.52 1r21 s SER 94 CO 0.03 0.11 -0.19 -0.36 1.20 0.00 0.00 173.24 174.03 1r21 s PHE 95 N 0.69 2.65 -0.14 3.44 0.40 0.97 -1.63 117.98 124.36 1r21 s PHE 95 Ca -0.04 -0.76 0.01 0.00 -0.60 0.00 0.00 56.93 55.53 1r21 s PHE 95 Cb -0.15 -1.74 0.00 0.00 0.51 0.00 0.00 43.02 41.65 1r21 s PHE 95 CO 0.02 -0.25 -0.18 -0.98 0.70 0.00 0.00 175.22 174.52 1r21 s ARG 96 N 0.17 3.15 -0.40 0.44 1.70 -0.63 0.27 118.95 123.65 1r21 s ARG 96 Ca -0.11 -0.79 -0.14 0.00 -0.47 0.00 0.00 55.73 54.22 1r21 s ARG 96 Cb -0.16 -2.53 0.02 0.00 -0.57 0.00 0.00 34.95 31.71 1r21 s ARG 96 CO 0.06 0.04 0.27 -0.47 -1.08 0.00 0.00 175.30 174.12 1r21 s TYR 97 N 0.73 3.24 -0.04 5.89 5.04 -0.98 -2.33 117.35 128.89 1r21 s TYR 97 Ca -0.08 -0.68 0.06 0.00 -2.44 0.00 0.00 57.07 53.93 1r21 s TYR 97 Cb -0.16 -2.54 -0.01 0.00 0.35 0.00 0.00 41.96 39.60 1r21 s TYR 97 CO 0.01 -0.59 -0.23 -1.21 -1.34 0.00 0.00 175.55 172.19 1r21 s GLU 98 N 1.64 2.19 -0.36 4.97 2.02 -1.18 -2.12 118.70 125.87 1r21 s GLU 98 Ca 0.04 -0.82 0.03 0.00 0.02 0.00 0.00 54.97 54.24 1r21 s GLU 98 Cb -0.19 -1.93 0.11 0.00 0.10 0.00 0.00 34.13 32.22 1r21 s GLU 98 CO 0.09 0.38 0.10 1.21 0.02 0.00 0.00 175.26 177.06 1r21 s ASN 99 N -0.22 4.48 0.00 -0.19 3.84 -1.26 -2.48 114.94 119.11 1r21 s ASN 99 Ca -0.00 -2.16 0.29 0.00 0.21 0.00 0.00 52.86 51.19 1r21 s ASN 99 Cb -0.12 -1.42 1.73 0.00 -0.55 0.00 0.00 41.25 40.89 1r21 s ASN 99 CO 0.02 -0.37 2.06 1.21 -2.79 0.00 0.00 177.10 177.24