#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1r21 h TRP 2 N 0.00 0.76 -3.91 2.03 2.91 -2.10 -3.43 115.95 112.21 1r21 h TRP 2 Ca 0.00 0.02 -0.55 0.00 1.13 0.00 0.00 58.89 59.49 1r21 h TRP 2 Cb 0.00 -0.25 0.12 0.00 -0.51 0.00 0.00 29.16 28.52 1r21 h TRP 2 CO 0.00 0.43 0.70 -2.30 -1.03 0.00 0.00 178.44 176.25 1r21 n PRO 3 N -4.70 2.35 -3.82 2.65 -0.02 -1.26 -5.03 135.00 125.17 1r21 n PRO 3 Ca 0.07 0.83 -0.10 0.00 -2.02 0.00 0.00 63.50 62.28 1r21 n PRO 3 Cb 0.08 -2.62 -0.07 0.00 -0.02 0.00 0.00 33.50 30.87 1r21 n PRO 3 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 1r21 s THR 4 N -1.17 0.12 -0.06 3.45 2.01 -1.26 -5.01 115.64 113.72 1r21 s THR 4 Ca 0.59 -1.00 0.04 0.00 0.31 0.00 0.00 61.69 61.63 1r21 s THR 4 Cb -0.46 -1.18 0.00 0.00 0.01 0.00 0.00 72.50 70.87 1r21 s THR 4 CO 0.59 -0.55 -0.18 0.00 -0.69 0.00 0.00 174.62 173.80 1r21 s ARG 5 N -3.41 2.03 0.05 4.92 1.70 -1.26 -1.28 118.95 121.70 1r21 s ARG 5 Ca 0.01 -0.62 -0.05 0.00 -0.47 0.00 0.00 55.73 54.60 1r21 s ARG 5 Cb 0.03 -1.68 -0.01 0.00 -0.57 0.00 0.00 34.95 32.71 1r21 s ARG 5 CO -0.09 0.19 0.08 1.03 -1.08 0.00 0.00 175.30 175.43 1r21 s ARG 6 N 0.24 0.62 -0.10 3.89 0.52 -1.13 -4.18 118.95 118.80 1r21 s ARG 6 Ca -0.09 -0.86 -0.01 0.00 -0.52 0.00 0.00 55.73 54.24 1r21 s ARG 6 Cb -0.14 0.24 -0.03 0.00 0.52 0.00 0.00 34.95 35.54 1r21 s ARG 6 CO 0.04 -0.16 -0.04 -0.51 0.02 0.00 0.00 175.30 174.65 1r21 s LEU 7 N -2.36 3.30 -0.13 2.53 1.43 -1.05 -3.14 118.68 119.25 1r21 s LEU 7 Ca -0.02 -0.02 0.01 0.00 -1.03 0.00 0.00 54.13 53.07 1r21 s LEU 7 Cb 0.01 -1.76 -0.01 0.00 0.03 0.00 0.00 46.19 44.47 1r21 s LEU 7 CO -0.06 0.30 -0.15 -0.69 0.23 0.00 0.00 176.35 175.97 1r21 s VAL 8 N -0.41 2.82 -0.23 -1.59 1.01 -0.30 0.83 120.40 122.53 1r21 s VAL 8 Ca 0.07 -0.74 -0.05 0.00 0.00 0.00 0.00 61.98 61.26 1r21 s VAL 8 Cb -0.12 -2.17 -0.01 0.00 0.00 0.00 0.00 36.38 34.07 1r21 s VAL 8 CO 0.02 0.53 -0.01 -0.89 0.00 0.00 0.00 175.10 174.75 1r21 s THR 9 N 0.46 3.65 0.00 3.92 2.01 -1.16 0.82 115.64 125.34 1r21 s THR 9 Ca -0.11 -0.40 -0.30 0.00 0.31 0.00 0.00 61.69 61.19 1r21 s THR 9 Cb -0.16 -2.67 -0.05 0.00 0.01 0.00 0.00 72.50 69.62 1r21 s THR 9 CO 0.05 0.40 1.38 -0.63 -0.69 0.00 0.00 174.62 175.13 1r21 s ILE 10 N 1.51 3.74 0.13 1.82 -1.09 0.85 -2.40 121.20 125.76 1r21 s ILE 10 Ca 0.06 1.14 -0.17 0.00 -2.23 0.00 0.00 60.65 59.44 1r21 s ILE 10 Cb -0.14 -3.73 -0.02 0.00 -1.58 0.00 0.00 42.46 36.98 1r21 s ILE 10 CO -0.01 0.01 1.70 0.50 -1.23 0.00 0.00 174.94 175.91 1r21 h LYS 11 N 7.71 0.50 0.00 2.79 3.64 -1.85 -3.38 116.57 125.97 1r21 h LYS 11 Ca -0.38 -0.07 0.00 0.00 -1.27 0.00 0.00 60.65 58.93 1r21 h LYS 11 Cb 1.18 -0.09 0.00 0.00 -0.41 0.00 0.00 32.23 32.91 1r21 h LYS 11 CO 0.90 0.45 0.00 2.89 -2.27 0.00 0.00 179.45 181.41 1r21 n ARG 12 N -4.74 0.00 -3.95 1.90 1.85 -1.26 -5.00 116.66 105.46 1r21 n ARG 12 Ca -0.01 0.00 -0.33 0.00 -1.00 0.00 0.00 57.85 56.51 1r21 n ARG 12 Cb 0.11 0.00 -0.14 0.00 -1.05 0.00 0.00 32.46 31.38 1r21 n ARG 12 CO 0.00 0.00 0.00 0.45 -0.01 0.00 0.00 177.63 178.07 1r21 s SER 13 N 1.18 4.90 0.00 2.89 0.15 -1.26 -4.60 113.70 116.96 1r21 s SER 13 Ca 0.00 -2.06 0.00 0.00 0.70 0.00 0.00 55.95 54.59 1r21 s SER 13 Cb 0.00 -1.68 0.00 0.00 -1.71 0.00 0.00 66.02 62.63 1r21 s SER 13 CO 0.00 -0.41 0.00 0.61 1.20 0.00 0.00 173.24 174.64 1r21 n GLY 14 N 4.37 1.35 3.13 9.45 0.00 -1.26 -5.12 105.19 117.11 1r21 n GLY 14 Ca 0.01 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.89 1r21 n GLY 14 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1r21 s VAL 15 N -0.58 0.80 -0.22 1.61 0.11 -1.26 -5.13 120.40 115.74 1r21 s VAL 15 Ca 0.00 -1.42 -0.23 0.00 -2.93 0.00 0.00 61.98 57.41 1r21 s VAL 15 Cb 0.00 -1.08 -0.02 0.00 -1.53 0.00 0.00 36.38 33.75 1r21 s VAL 15 CO 0.00 -0.47 0.72 -0.62 -3.33 0.00 0.00 175.10 171.40 1r21 s ASP 16 N -2.08 6.74 0.59 3.54 -1.08 -1.26 -3.76 116.67 119.36 1r21 s ASP 16 Ca -0.01 0.91 0.00 0.00 -0.52 0.00 0.00 52.55 52.94 1r21 s ASP 16 Cb -0.06 -2.39 0.00 0.00 -1.46 0.00 0.00 42.92 39.01 1r21 s ASP 16 CO 0.00 -0.40 0.00 0.61 0.52 0.00 0.00 175.17 175.90 1r21 n GLY 17 N 3.84 -0.41 3.76 2.66 0.00 -1.01 -4.75 105.19 109.28 1r21 n GLY 17 Ca 0.02 -1.75 -0.38 0.00 0.00 0.00 0.00 46.02 43.90 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 -1.93 3.33 0.68 1.61 0.02 -1.24 -4.61 135.00 132.85 1r21 s PRO 18 Ca 0.00 2.21 -0.04 0.00 0.02 0.00 0.00 61.00 63.19 1r21 s PRO 18 Cb 0.00 -2.36 0.07 0.00 0.02 0.00 0.00 34.50 32.23 1r21 s PRO 18 CO 0.00 -1.04 0.96 -1.01 -0.33 0.00 0.00 177.00 175.59 1r21 s HIS 19 N -1.31 2.70 -0.33 6.54 3.76 -1.26 -2.97 115.29 122.42 1r21 s HIS 19 Ca 0.68 0.24 -0.01 0.00 -0.15 0.00 0.00 55.06 55.83 1r21 s HIS 19 Cb -0.40 -3.10 0.11 0.00 1.11 0.00 0.00 32.58 30.30 1r21 s HIS 19 CO 0.48 -1.36 0.14 0.12 -0.85 0.00 0.00 174.74 173.27 1r21 s PHE 20 N -3.14 1.31 0.59 1.40 5.36 0.24 -4.90 117.98 118.84 1r21 s PHE 20 Ca 0.61 -1.64 -0.20 0.00 -0.96 0.00 0.00 56.93 54.73 1r21 s PHE 20 Cb -0.10 -1.46 -0.04 0.00 -0.34 0.00 0.00 43.02 41.09 1r21 s PHE 20 CO 0.43 -0.85 1.30 -2.30 -1.46 0.00 0.00 175.22 172.35 1r21 n PRO 21 N 4.62 1.41 -3.92 10.12 -0.02 -1.26 -2.53 135.00 143.42 1r21 n PRO 21 Ca 0.01 0.53 -0.35 0.00 -2.02 0.00 0.00 63.50 61.67 1r21 n PRO 21 Cb 0.40 -2.52 -0.10 0.00 -0.02 0.00 0.00 33.50 31.26 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 -3.61 3.74 -0.03 2.45 1.43 -1.26 -4.92 118.68 116.47 1r21 s LEU 22 Ca 0.76 0.01 0.08 0.00 -1.03 0.00 0.00 54.13 53.95 1r21 s LEU 22 Cb -0.41 -1.97 -0.12 0.00 0.03 0.00 0.00 46.19 43.72 1r21 s LEU 22 CO 0.46 0.11 0.14 -1.54 0.23 0.00 0.00 176.35 175.75 1r21 n SER 23 N 3.97 3.00 -4.45 2.29 3.41 -1.26 -5.00 113.62 115.58 1r21 n SER 23 Ca -0.16 0.00 -0.31 0.00 -0.26 0.00 0.00 58.87 58.14 1r21 n SER 23 Cb 0.52 1.17 -0.13 0.00 -0.26 0.00 0.00 64.21 65.52 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 -3.93 2.60 0.53 1.04 1.43 -1.26 -5.00 118.68 114.09 1r21 s LEU 24 Ca -0.03 -0.41 0.34 0.00 -1.03 0.00 0.00 54.13 52.99 1r21 s LEU 24 Cb 0.05 -1.51 1.53 0.00 0.03 0.00 0.00 46.19 46.28 1r21 s LEU 24 CO 0.35 0.26 2.02 0.77 0.23 0.00 0.00 176.35 179.99 1r21 h SER 25 N 4.61 0.00 -3.57 2.29 4.64 -1.95 -3.40 113.55 116.16 1r21 h SER 25 Ca -0.47 0.00 -0.68 0.00 -0.47 0.00 0.00 61.79 60.17 1r21 h SER 25 Cb 1.15 0.00 -0.29 0.00 -0.31 0.00 0.00 62.40 62.96 1r21 h SER 25 CO 0.48 0.00 -0.67 0.42 -0.87 0.00 0.00 176.83 176.19 1r21 s THR 26 N -3.72 3.52 -0.18 2.95 -4.23 -1.26 0.11 115.64 112.83 1r21 s THR 26 Ca 0.00 -0.84 -0.10 0.00 -1.18 0.00 0.00 61.69 59.57 1r21 s THR 26 Cb 0.10 -2.81 -0.05 0.00 1.34 0.00 0.00 72.50 71.07 1r21 s THR 26 CO 0.49 0.12 0.16 0.00 -0.54 0.00 0.00 174.62 174.84 1r21 s LEU 28 N 0.17 2.05 0.04 0.00 2.96 -1.26 0.10 118.68 122.73 1r21 s LEU 28 Ca 0.10 -0.49 0.04 0.00 -0.22 0.00 0.00 54.13 53.56 1r21 s LEU 28 Cb -0.11 -1.31 -0.04 0.00 0.50 0.00 0.00 46.19 45.23 1r21 s LEU 28 CO -0.00 0.24 -0.03 -0.36 -1.32 0.00 0.00 176.35 174.87 1r21 s PHE 29 N -0.16 2.96 0.00 5.38 0.40 0.14 0.53 117.98 127.23 1r21 s PHE 29 Ca -0.03 -0.01 0.00 0.00 -0.60 0.00 0.00 56.93 56.29 1r21 s PHE 29 Cb -0.13 -1.59 0.00 0.00 0.51 0.00 0.00 43.02 41.81 1r21 s PHE 29 CO 0.03 0.44 0.00 0.41 0.70 0.00 0.00 175.22 176.80 1r21 n GLY 30 N 1.11 2.54 0.27 4.36 0.00 -1.13 -2.60 105.19 109.74 1r21 n GLY 30 Ca -0.13 -1.35 -0.06 0.00 0.00 0.00 0.00 46.02 44.48 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 0.77 -6.94 1.61 3.08 -1.63 -0.72 114.38 110.54 1r21 h ARG 31 Ca 0.00 -0.26 -0.56 0.00 0.07 0.00 0.00 59.98 59.23 1r21 h ARG 31 Cb 0.00 -0.06 0.16 0.00 0.08 0.00 0.00 29.97 30.15 1r21 h ARG 31 CO 0.00 0.86 0.32 0.41 -1.07 0.00 0.00 179.97 180.49 1r21 n GLY 32 N -0.43 0.12 0.18 0.04 0.00 -1.26 -4.58 105.19 99.26 1r21 n GLY 32 Ca 0.01 -0.11 -0.03 0.00 0.00 0.00 0.00 46.02 45.89 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 0.68 1.35 0.00 -0.61 2.10 -1.97 -2.64 117.51 116.41 1r21 h ILE 33 Ca -0.49 -1.74 0.00 0.00 1.08 0.00 0.00 64.86 63.70 1r21 h ILE 33 Cb 1.35 1.84 0.00 0.00 -1.09 0.00 0.00 36.82 38.92 1r21 h ILE 33 CO 0.53 0.52 0.25 1.05 -1.08 0.00 0.00 178.15 179.41 1r21 h GLU 34 N 0.17 0.00 -6.47 2.19 4.11 -1.95 -3.40 114.58 109.23 1r21 h GLU 34 Ca 0.01 0.00 -0.53 0.00 0.07 0.00 0.00 59.36 58.91 1r21 h GLU 34 Cb 0.95 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 30.17 1r21 h GLU 34 CO 0.08 0.00 0.29 0.00 0.07 0.00 0.00 179.01 179.45 1r21 h ASP 36 N 5.67 0.73 -3.98 0.00 3.32 -1.57 -3.28 116.42 117.31 1r21 h ASP 36 Ca -0.43 -0.07 -0.73 0.00 0.02 0.00 0.00 57.03 55.82 1r21 h ASP 36 Cb 1.21 -0.19 -0.33 0.00 0.22 0.00 0.00 39.33 40.25 1r21 h ASP 36 CO 0.72 0.63 -0.18 -0.63 -1.72 0.00 0.00 179.24 178.05 1r21 s ILE 37 N -5.46 4.37 0.20 0.35 -1.09 0.19 -4.92 121.20 114.84 1r21 s ILE 37 Ca -0.10 -2.96 -0.30 0.00 -2.23 0.00 0.00 60.65 55.06 1r21 s ILE 37 Cb 0.17 -3.77 -0.09 0.00 -1.58 0.00 0.00 42.46 37.18 1r21 s ILE 37 CO 0.78 -0.95 1.35 -0.60 -1.23 0.00 0.00 174.94 174.28 1r21 s ARG 38 N -0.21 4.36 -0.19 2.79 3.52 -1.24 -2.81 118.95 125.16 1r21 s ARG 38 Ca 0.19 2.11 0.01 0.00 -0.13 0.00 0.00 55.73 57.91 1r21 s ARG 38 Cb -0.16 -3.18 0.03 0.00 -1.56 0.00 0.00 34.95 30.08 1r21 s ARG 38 CO -0.06 -0.31 -0.15 0.42 -0.81 0.00 0.00 175.30 174.39 1r21 s ILE 39 N 0.20 1.88 -1.15 4.11 1.01 -0.28 -4.91 121.20 122.07 1r21 s ILE 39 Ca 0.58 -1.02 -0.12 0.00 0.00 0.00 0.00 60.65 60.09 1r21 s ILE 39 Cb -0.38 -1.82 0.21 0.00 0.01 0.00 0.00 42.46 40.48 1r21 s ILE 39 CO 0.38 0.33 1.29 -1.58 0.00 0.00 0.00 174.94 175.36 1r21 s GLN 40 N 1.32 4.09 -0.24 2.79 0.74 -1.26 -3.81 119.66 123.29 1r21 s GLN 40 Ca 0.01 -2.76 -0.08 0.00 0.05 0.00 0.00 55.36 52.58 1r21 s GLN 40 Cb -0.15 -4.86 0.11 0.00 1.10 0.00 0.00 33.01 29.20 1r21 s GLN 40 CO -0.10 -1.57 0.51 -0.51 -0.55 0.00 0.00 175.29 173.07 1r21 s LEU 41 N 0.61 -0.84 0.57 3.68 2.01 -1.26 -5.05 118.68 118.41 1r21 s LEU 41 Ca 0.37 1.21 0.28 0.00 0.01 0.00 0.00 54.13 56.01 1r21 s LEU 41 Cb -0.06 1.71 1.72 0.00 0.01 0.00 0.00 46.19 49.58 1r21 s LEU 41 CO -0.03 -0.23 2.22 1.55 1.01 0.00 0.00 176.35 180.86 1r21 h PRO 42 N 8.11 0.00 -0.35 1.29 0.13 -2.03 -2.55 132.00 136.60 1r21 h PRO 42 Ca -0.17 0.00 -0.12 0.00 -0.87 0.00 0.00 66.00 64.84 1r21 h PRO 42 Cb 1.10 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.22 1r21 h PRO 42 CO 0.11 0.02 -0.28 -0.39 -0.23 0.00 0.00 178.00 177.24 1r21 h VAL 43 N 0.00 1.28 -4.30 1.56 -1.51 -1.98 -3.44 116.25 107.85 1r21 h VAL 43 Ca -0.00 -1.40 -0.52 0.00 -1.23 0.00 0.00 66.70 63.55 1r21 h VAL 43 Cb 0.06 1.31 0.15 0.00 -2.13 0.00 0.00 31.29 30.69 1r21 h VAL 43 CO 0.00 0.46 0.29 -0.69 -1.23 0.00 0.00 177.57 176.41 1r21 s VAL 44 N -4.50 2.95 0.31 7.19 1.01 -0.96 -5.04 120.40 121.35 1r21 s VAL 44 Ca -0.09 0.31 0.07 0.00 0.00 0.00 0.00 61.98 62.27 1r21 s VAL 44 Cb 0.13 -2.66 -0.03 0.00 0.00 0.00 0.00 36.38 33.82 1r21 s VAL 44 CO 0.83 -0.40 0.29 -0.44 0.00 0.00 0.00 175.10 175.39 1r21 s SER 45 N -3.16 5.50 0.22 3.32 0.01 -1.26 -4.76 113.70 113.57 1r21 s SER 45 Ca 0.63 -0.35 -0.09 0.00 1.31 0.00 0.00 55.95 57.45 1r21 s SER 45 Cb -0.19 -1.18 0.18 0.00 0.21 0.00 0.00 66.02 65.04 1r21 s SER 45 CO 0.56 -0.26 1.88 0.11 0.41 0.00 0.00 173.24 175.94 1r21 h LYS 46 N 1.26 1.10 -2.20 12.44 1.57 -1.92 -2.85 116.57 125.97 1r21 h LYS 46 Ca -0.46 -0.08 -0.62 0.00 -1.87 0.00 0.00 60.65 57.61 1r21 h LYS 46 Cb 1.25 -0.24 -0.40 0.00 0.08 0.00 0.00 32.23 32.92 1r21 h LYS 46 CO 0.58 0.75 -0.41 1.04 -0.57 0.00 0.00 179.45 180.85 1r21 n GLN 47 N -4.48 3.54 0.25 3.15 1.13 -1.26 -4.06 117.38 115.64 1r21 n GLN 47 Ca 0.08 -4.79 -0.14 0.00 -1.94 0.00 0.00 57.00 50.21 1r21 n GLN 47 Cb 0.04 -2.27 -0.08 0.00 0.11 0.00 0.00 30.24 28.04 1r21 n GLN 47 CO 0.00 0.00 0.00 1.25 -1.44 0.00 0.00 177.06 176.87 1r21 h HIS 48 N 3.09 -0.60 -3.43 1.08 2.76 -1.27 -3.38 115.15 113.40 1r21 h HIS 48 Ca 0.21 -0.01 -0.08 0.00 -2.20 0.00 0.00 60.37 58.29 1r21 h HIS 48 Cb 0.51 0.20 -0.15 0.00 1.55 0.00 0.00 27.41 29.52 1r21 h HIS 48 CO 0.91 -0.28 -0.21 0.00 -1.30 0.00 0.00 177.93 177.05 1r21 s LYS 50 N -3.27 -0.04 -0.42 0.00 2.20 -0.70 0.27 119.74 117.78 1r21 s LYS 50 Ca 0.00 0.25 -0.10 0.00 -0.36 0.00 0.00 55.97 55.76 1r21 s LYS 50 Cb 0.01 -0.32 0.07 0.00 -1.51 0.00 0.00 37.83 36.09 1r21 s LYS 50 CO -0.08 -0.22 0.27 0.42 -0.36 0.00 0.00 175.35 175.39 1r21 s ILE 51 N 1.40 4.36 -0.22 5.43 1.01 0.29 0.29 121.20 133.75 1r21 s ILE 51 Ca -0.05 -1.32 -0.24 0.00 0.00 0.00 0.00 60.65 59.03 1r21 s ILE 51 Cb -0.13 -3.64 -0.01 0.00 0.01 0.00 0.00 42.46 38.69 1r21 s ILE 51 CO -0.03 -0.49 0.80 -0.70 0.00 0.00 0.00 174.94 174.52 1r21 s GLU 52 N 1.46 4.21 -0.15 2.79 2.12 0.74 0.24 118.70 130.10 1r21 s GLU 52 Ca 0.03 0.92 -0.06 0.00 0.36 0.00 0.00 54.97 56.22 1r21 s GLU 52 Cb -0.23 -3.62 -0.04 0.00 0.26 0.00 0.00 34.13 30.50 1r21 s GLU 52 CO 0.03 -0.44 0.03 0.42 -0.54 0.00 0.00 175.26 174.76 1r21 s ILE 53 N 2.58 4.55 0.16 -3.70 1.01 0.31 0.18 121.20 126.29 1r21 s ILE 53 Ca 0.35 -0.13 0.03 0.00 0.00 0.00 0.00 60.65 60.90 1r21 s ILE 53 Cb -0.16 -3.01 0.03 0.00 0.01 0.00 0.00 42.46 39.33 1r21 s ILE 53 CO 0.09 0.51 0.22 1.41 0.00 0.00 0.00 174.94 177.17 1r21 n HIS 54 N 3.16 -2.80 -0.31 3.97 8.25 0.36 -4.68 115.22 123.17 1r21 n HIS 54 Ca -0.17 -0.59 0.06 0.00 -0.26 0.00 0.00 57.72 56.76 1r21 n HIS 54 Cb 0.53 -0.15 0.13 0.00 1.12 0.00 0.00 29.99 31.61 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 -1.35 -0.08 -0.74 -0.41 1.02 -1.26 -3.12 120.64 114.71 1r21 n GLU 55 Ca 0.05 1.33 0.00 0.00 -0.02 0.00 0.00 57.16 58.52 1r21 n GLU 55 Cb 0.17 -1.99 -0.00 0.00 -0.02 0.00 0.00 31.44 29.59 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 -5.38 0.00 -4.47 3.49 10.64 -1.26 -5.10 117.38 115.29 1r21 n GLN 56 Ca 0.14 -0.97 -0.20 0.00 -1.83 0.00 0.00 57.00 54.14 1r21 n GLN 56 Cb 0.44 -0.20 -0.15 0.00 -0.86 0.00 0.00 30.24 29.47 1r21 n GLN 56 CO 0.00 0.00 0.00 -1.21 -1.83 0.00 0.00 177.06 174.02 1r21 s GLU 57 N 0.00 0.91 -0.23 2.61 0.41 -1.18 -5.00 118.70 116.22 1r21 s GLU 57 Ca 0.07 -0.45 -0.09 0.00 -0.41 0.00 0.00 54.97 54.09 1r21 s GLU 57 Cb 0.08 -0.88 -0.04 0.00 -1.78 0.00 0.00 34.13 31.50 1r21 s GLU 57 CO -0.03 0.24 0.12 0.00 -0.49 0.00 0.00 175.26 175.10 1r21 s ALA 58 N -0.34 3.47 -0.18 5.21 0.00 -1.26 0.14 121.76 128.79 1r21 s ALA 58 Ca 0.04 -0.92 0.00 0.00 0.00 0.00 0.00 51.96 51.08 1r21 s ALA 58 Cb -0.05 -2.20 0.01 0.00 0.00 0.00 0.00 23.12 20.89 1r21 s ALA 58 CO -0.00 -0.20 -0.16 0.42 0.00 0.00 0.00 175.76 175.82 1r21 s ILE 59 N 1.07 2.39 0.43 0.00 -1.09 0.46 -2.29 121.20 122.17 1r21 s ILE 59 Ca 0.06 -0.83 -0.22 0.00 -2.23 0.00 0.00 60.65 57.42 1r21 s ILE 59 Cb -0.14 -2.02 -0.10 0.00 -1.58 0.00 0.00 42.46 38.62 1r21 s ILE 59 CO 0.04 0.51 1.00 -0.22 -1.23 0.00 0.00 174.94 175.04 1r21 s LEU 60 N 1.23 4.01 -0.42 2.97 2.96 -0.60 0.26 118.68 129.10 1r21 s LEU 60 Ca 0.03 1.86 0.05 0.00 -0.22 0.00 0.00 54.13 55.85 1r21 s LEU 60 Cb -0.14 -4.40 0.19 0.00 0.50 0.00 0.00 46.19 42.34 1r21 s LEU 60 CO -0.09 -0.47 0.42 1.41 -1.32 0.00 0.00 176.35 176.30 1r21 n HIS 61 N -0.46 -1.18 -2.46 5.38 8.25 0.84 -2.54 115.22 123.06 1r21 n HIS 61 Ca 0.07 -3.13 -0.42 0.00 -0.26 0.00 0.00 57.72 53.98 1r21 n HIS 61 Cb 0.52 0.30 -0.03 0.00 1.12 0.00 0.00 29.99 31.91 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 -0.14 7.09 -0.21 0.41 3.84 -1.26 -1.71 114.94 122.95 1r21 s ASN 62 Ca 0.33 1.88 0.09 0.00 0.21 0.00 0.00 52.86 55.37 1r21 s ASN 62 Cb 0.06 -2.57 -0.22 0.00 -0.55 0.00 0.00 41.25 37.98 1r21 s ASN 62 CO -0.17 -0.51 0.00 0.49 -2.79 0.00 0.00 177.10 174.12 1r21 n PHE 63 N 4.62 0.15 -1.74 0.43 3.01 -1.12 -4.68 117.46 118.12 1r21 n PHE 63 Ca 0.10 0.04 -0.40 0.00 1.01 0.00 0.00 57.45 58.20 1r21 n PHE 63 Cb 0.47 -1.02 0.02 0.00 -0.01 0.00 0.00 39.48 38.93 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 -3.04 3.12 -0.03 4.37 2.88 -1.20 -4.96 113.62 114.76 1r21 n SER 64 Ca -0.37 1.12 -0.08 0.00 -1.33 0.00 0.00 58.87 58.21 1r21 n SER 64 Cb 1.07 -1.57 -0.03 0.00 -0.75 0.00 0.00 64.21 62.93 1r21 n SER 64 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 1r21 n SER 65 N -0.03 1.17 -0.20 -3.46 7.64 -1.26 -4.26 113.62 113.21 1r21 n SER 65 Ca 0.05 0.18 -0.08 0.00 1.01 0.00 0.00 58.87 60.04 1r21 n SER 65 Cb 0.41 -0.43 0.02 0.00 -1.01 0.00 0.00 64.21 63.20 1r21 n SER 65 CO 0.00 0.00 0.00 0.71 -3.01 0.00 0.00 175.04 172.74 1r21 h THR 66 N -0.42 1.24 -2.94 0.44 1.35 -2.00 -3.32 112.91 107.26 1r21 h THR 66 Ca -0.13 -0.85 -0.62 0.00 -0.55 0.00 0.00 66.41 64.26 1r21 h THR 66 Cb 0.80 0.71 -0.42 0.00 -1.73 0.00 0.00 68.15 67.51 1r21 h THR 66 CO -0.08 0.32 -0.59 -0.46 -0.25 0.00 0.00 175.52 174.45 1r21 n ASN 67 N -4.41 2.95 -4.80 5.36 0.23 -1.26 -5.10 115.26 108.23 1r21 n ASN 67 Ca 0.03 -3.20 -0.33 0.00 -0.53 0.00 0.00 54.58 50.54 1r21 n ASN 67 Cb 0.22 -0.74 -0.02 0.00 -2.08 0.00 0.00 39.78 37.16 1r21 n ASN 67 CO 0.00 0.00 0.00 -2.16 -0.93 0.00 0.00 177.26 174.17 1r21 s PRO 68 N -1.53 3.63 0.87 -0.53 0.04 -1.25 -4.69 135.00 131.53 1r21 s PRO 68 Ca 0.27 1.26 -0.11 0.00 0.04 0.00 0.00 61.00 62.46 1r21 s PRO 68 Cb -0.01 -2.07 0.11 0.00 0.04 0.00 0.00 34.50 32.57 1r21 s PRO 68 CO -0.15 -0.56 1.09 0.99 0.04 0.00 0.00 177.00 178.41 1r21 s THR 69 N -2.22 2.80 0.02 1.26 2.01 -1.26 -4.75 115.64 113.50 1r21 s THR 69 Ca 0.65 0.26 0.06 0.00 0.31 0.00 0.00 61.69 62.97 1r21 s THR 69 Cb -0.16 -2.67 -0.02 0.00 0.01 0.00 0.00 72.50 69.66 1r21 s THR 69 CO 0.27 -0.34 -0.17 -1.10 -0.69 0.00 0.00 174.62 172.60 1r21 s GLN 70 N -4.87 1.21 -0.06 4.92 -0.21 0.34 -1.61 119.66 119.39 1r21 s GLN 70 Ca 0.63 -0.75 0.03 0.00 0.02 0.00 0.00 55.36 55.28 1r21 s GLN 70 Cb -0.19 -1.24 0.01 0.00 1.00 0.00 0.00 33.01 32.60 1r21 s GLN 70 CO 0.57 0.32 -0.12 0.08 -2.12 0.00 0.00 175.29 174.02 1r21 s VAL 71 N -0.67 1.11 -0.52 1.09 1.01 0.17 0.09 120.40 122.69 1r21 s VAL 71 Ca 0.05 -0.49 0.00 0.00 0.00 0.00 0.00 61.98 61.54 1r21 s VAL 71 Cb -0.08 -1.01 0.00 0.00 0.00 0.00 0.00 36.38 35.30 1r21 s VAL 71 CO 0.01 0.35 0.00 0.59 0.00 0.00 0.00 175.10 176.04 1r21 n ASN 72 N 3.65 -2.31 0.00 3.32 3.02 -0.62 0.28 115.26 122.60 1r21 n ASN 72 Ca -0.22 0.34 0.00 0.00 -0.03 0.00 0.00 54.58 54.67 1r21 n ASN 72 Cb 0.52 -2.07 0.00 0.00 -0.61 0.00 0.00 39.78 37.62 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 -0.60 0.80 3.82 7.41 0.00 -1.26 -5.04 105.19 110.33 1r21 n GLY 73 Ca -0.07 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.59 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 -2.84 6.06 0.54 1.61 0.15 0.81 -5.09 113.70 114.95 1r21 s SER 74 Ca 0.00 0.37 -0.19 0.00 0.70 0.00 0.00 55.95 56.84 1r21 s SER 74 Cb 0.00 -1.90 -0.06 0.00 -1.71 0.00 0.00 66.02 62.35 1r21 s SER 74 CO 0.00 0.40 1.09 -0.69 1.20 0.00 0.00 173.24 175.24 1r21 s VAL 75 N -0.97 3.42 -0.22 4.45 1.01 -1.26 0.41 120.40 127.25 1r21 s VAL 75 Ca 0.14 0.84 -0.05 0.00 0.00 0.00 0.00 61.98 62.91 1r21 s VAL 75 Cb -0.12 -3.33 -0.02 0.00 0.00 0.00 0.00 36.38 32.91 1r21 s VAL 75 CO 0.03 -0.23 0.01 -0.63 0.00 0.00 0.00 175.10 174.29 1r21 s ILE 76 N -1.95 3.92 -0.65 2.22 -1.09 -0.63 -4.81 121.20 118.21 1r21 s ILE 76 Ca 0.70 -0.31 0.07 0.00 -2.23 0.00 0.00 60.65 58.87 1r21 s ILE 76 Cb -0.21 -2.80 0.15 0.00 -1.58 0.00 0.00 42.46 38.03 1r21 s ILE 76 CO 0.27 0.40 1.04 -0.90 -1.23 0.00 0.00 174.94 174.52 1r21 n ASP 77 N 4.61 2.30 0.00 3.58 5.75 -1.26 -4.50 116.55 127.04 1r21 n ASP 77 Ca -0.17 -1.81 0.00 0.00 -0.01 0.00 0.00 54.79 52.80 1r21 n ASP 77 Cb 0.51 -0.10 0.00 0.00 -1.03 0.00 0.00 41.12 40.50 1r21 n ASP 77 CO 0.00 0.00 0.00 -0.62 -0.11 0.00 0.00 177.20 176.47 1r21 n GLU 78 N 0.20 0.00 -1.70 0.11 1.02 -1.26 -5.08 120.64 113.92 1r21 n GLU 78 Ca 0.06 0.00 -0.43 0.00 -0.02 0.00 0.00 57.16 56.77 1r21 n GLU 78 Cb 0.31 0.00 -0.02 0.00 -0.02 0.00 0.00 31.44 31.71 1r21 n GLU 78 CO 0.00 0.00 0.00 -2.30 1.18 0.00 0.00 177.13 176.01 1r21 n PRO 79 N -0.18 2.24 -4.10 3.49 -0.02 -1.26 -4.64 135.00 130.53 1r21 n PRO 79 Ca 0.00 0.79 -0.08 0.00 -2.02 0.00 0.00 63.50 62.20 1r21 n PRO 79 Cb 0.00 -2.45 -0.10 0.00 -0.02 0.00 0.00 33.50 30.93 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 -0.49 0.22 -0.01 -1.45 -7.23 -1.05 -4.98 120.40 105.41 1r21 s VAL 80 Ca 0.62 -1.83 -0.22 0.00 -1.81 0.00 0.00 61.98 58.73 1r21 s VAL 80 Cb -0.58 -1.63 -0.05 0.00 0.56 0.00 0.00 36.38 34.68 1r21 s VAL 80 CO 0.55 -0.89 0.66 -0.60 -0.31 0.00 0.00 175.10 174.51 1r21 s ARG 81 N -3.94 4.40 -0.21 4.82 3.52 -1.26 -1.56 118.95 124.72 1r21 s ARG 81 Ca 0.10 0.84 -0.08 0.00 -0.13 0.00 0.00 55.73 56.47 1r21 s ARG 81 Cb 0.08 -3.38 -0.04 0.00 -1.56 0.00 0.00 34.95 30.05 1r21 s ARG 81 CO -0.08 0.26 0.08 -0.51 -0.81 0.00 0.00 175.30 174.25 1r21 s LEU 82 N 0.13 3.77 0.19 -0.88 1.02 -0.97 -4.97 118.68 116.98 1r21 s LEU 82 Ca 0.34 0.02 -0.28 0.00 0.02 0.00 0.00 54.13 54.23 1r21 s LEU 82 Cb -0.19 -1.98 -0.08 0.00 0.02 0.00 0.00 46.19 43.96 1r21 s LEU 82 CO 0.19 0.11 0.86 -0.75 0.02 0.00 0.00 176.35 176.77 1r21 s LYS 83 N 0.79 4.70 0.05 1.70 2.20 -1.26 -4.41 119.74 123.50 1r21 s LYS 83 Ca 0.04 1.31 -0.37 0.00 -0.36 0.00 0.00 55.97 56.59 1r21 s LYS 83 Cb -0.13 -3.28 -0.19 0.00 -1.51 0.00 0.00 37.83 32.72 1r21 s LYS 83 CO 0.02 0.52 0.98 1.58 -0.36 0.00 0.00 175.35 178.09 1r21 n HIS 84 N 1.66 0.49 -0.46 4.03 -0.00 -1.26 -0.07 115.22 119.61 1r21 n HIS 84 Ca -0.04 1.01 0.00 0.00 -0.00 0.00 0.00 57.72 58.69 1r21 n HIS 84 Cb 0.48 -2.08 0.00 0.00 -0.00 0.00 0.00 29.99 28.39 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 1.66 0.74 3.74 1.57 0.00 0.04 -5.01 105.19 107.93 1r21 n GLY 85 Ca 0.19 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.84 1r21 n GLY 85 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1r21 s ASP 86 N -2.85 5.00 -0.14 1.61 2.15 0.90 -4.76 116.67 118.58 1r21 s ASP 86 Ca 0.00 2.60 -0.02 0.00 0.43 0.00 0.00 52.55 55.56 1r21 s ASP 86 Cb 0.00 -2.62 -0.02 0.00 -0.30 0.00 0.00 42.92 39.98 1r21 s ASP 86 CO 0.00 -1.74 -0.08 -0.69 -0.17 0.00 0.00 175.17 172.49 1r21 s VAL 87 N -1.42 3.51 -0.11 1.11 1.01 -1.26 -1.24 120.40 122.00 1r21 s VAL 87 Ca 0.78 -0.50 0.01 0.00 0.00 0.00 0.00 61.98 62.27 1r21 s VAL 87 Cb -0.36 -2.51 -0.02 0.00 0.00 0.00 0.00 36.38 33.49 1r21 s VAL 87 CO 0.40 0.51 -0.14 -0.63 0.00 0.00 0.00 175.10 175.24 1r21 s ILE 88 N 0.34 2.95 -0.10 2.22 1.01 0.73 -1.59 121.20 126.76 1r21 s ILE 88 Ca -0.07 -0.71 -0.00 0.00 0.00 0.00 0.00 60.65 59.86 1r21 s ILE 88 Cb -0.15 -2.21 0.02 0.00 0.01 0.00 0.00 42.46 40.14 1r21 s ILE 88 CO 0.04 0.54 -0.07 -0.89 0.00 0.00 0.00 174.94 174.57 1r21 s THR 89 N 0.09 0.95 0.00 2.92 2.01 0.11 0.29 115.64 122.01 1r21 s THR 89 Ca -0.06 -0.25 0.00 0.00 0.31 0.00 0.00 61.69 61.69 1r21 s THR 89 Cb -0.15 -0.98 0.00 0.00 0.01 0.00 0.00 72.50 71.38 1r21 s THR 89 CO 0.05 0.35 0.00 -0.38 -0.69 0.00 0.00 174.62 173.95 1r21 n ILE 90 N 4.89 0.00 -0.12 1.82 2.08 0.47 -0.50 119.36 128.00 1r21 n ILE 90 Ca -0.13 0.00 -0.10 0.00 0.56 0.00 0.00 62.75 63.08 1r21 n ILE 90 Cb 0.50 0.00 -0.02 0.00 -0.75 0.00 0.00 39.64 39.37 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 1.23 0.00 1.39 2.04 -1.91 -3.39 117.51 116.87 1r21 h ILE 91 Ca 0.00 -0.81 0.00 0.00 1.00 0.00 0.00 64.86 65.05 1r21 h ILE 91 Cb 0.00 1.07 0.00 0.00 -0.74 0.00 0.00 36.82 37.15 1r21 h ILE 91 CO 0.00 0.27 -0.15 -0.90 0.00 0.00 0.00 178.15 177.37 1r21 n ASP 92 N -4.58 0.00 -4.25 1.72 5.68 -1.26 -5.10 116.55 108.76 1r21 n ASP 92 Ca -0.01 -1.31 -0.24 0.00 -0.50 0.00 0.00 54.79 52.74 1r21 n ASP 92 Cb 0.21 -0.06 -0.13 0.00 -1.14 0.00 0.00 41.12 40.00 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 1.16 -0.23 0.11 0.52 -1.26 -5.05 118.95 114.20 1r21 s ARG 93 Ca 0.00 -1.02 -0.04 0.00 -0.52 0.00 0.00 55.73 54.15 1r21 s ARG 93 Cb 0.00 -1.33 -0.00 0.00 0.52 0.00 0.00 34.95 34.14 1r21 s ARG 93 CO 0.00 0.32 -0.03 -1.54 0.02 0.00 0.00 175.30 174.07 1r21 s SER 94 N -1.56 4.38 -0.06 0.23 1.04 -1.26 -0.39 113.70 116.08 1r21 s SER 94 Ca 0.05 -0.51 0.02 0.00 0.48 0.00 0.00 55.95 55.99 1r21 s SER 94 Cb -0.09 -1.74 -0.03 0.00 0.10 0.00 0.00 66.02 64.26 1r21 s SER 94 CO 0.03 -0.06 -0.10 -0.36 0.98 0.00 0.00 173.24 173.73 1r21 s PHE 95 N 1.45 2.85 -0.01 5.02 0.40 0.85 -0.11 117.98 128.44 1r21 s PHE 95 Ca 0.04 -0.04 0.07 0.00 -0.60 0.00 0.00 56.93 56.41 1r21 s PHE 95 Cb -0.15 -1.68 -0.02 0.00 0.51 0.00 0.00 43.02 41.68 1r21 s PHE 95 CO -0.03 0.28 -0.23 1.03 0.70 0.00 0.00 175.22 176.97 1r21 s ARG 96 N -0.78 1.84 -0.27 0.44 0.52 0.24 0.26 118.95 121.21 1r21 s ARG 96 Ca 0.12 -0.88 -0.02 0.00 -0.52 0.00 0.00 55.73 54.44 1r21 s ARG 96 Cb -0.11 -1.82 0.03 0.00 0.52 0.00 0.00 34.95 33.57 1r21 s ARG 96 CO 0.01 0.49 -0.03 -0.47 0.02 0.00 0.00 175.30 175.33 1r21 s TYR 97 N -0.60 3.15 -0.04 -0.53 5.04 -0.37 -1.15 117.35 122.85 1r21 s TYR 97 Ca 0.09 -1.65 -0.03 0.00 -2.44 0.00 0.00 57.07 53.04 1r21 s TYR 97 Cb -0.09 -2.09 0.01 0.00 0.35 0.00 0.00 41.96 40.14 1r21 s TYR 97 CO -0.00 -0.75 0.10 -1.83 -1.34 0.00 0.00 175.55 171.72 1r21 s GLU 98 N 1.30 0.11 0.04 4.97 -1.05 -1.19 -0.78 118.70 122.10 1r21 s GLU 98 Ca -0.02 0.15 0.05 0.00 -0.15 0.00 0.00 54.97 55.00 1r21 s GLU 98 Cb -0.18 0.03 -0.04 0.00 -0.44 0.00 0.00 34.13 33.51 1r21 s GLU 98 CO -0.03 -0.03 -0.09 -0.80 0.95 0.00 0.00 175.26 175.27 1r21 s ASN 99 N 0.15 4.47 0.00 0.83 0.01 -1.26 -2.86 114.94 116.28 1r21 s ASN 99 Ca -0.01 -0.25 0.29 0.00 -0.71 0.00 0.00 52.86 52.18 1r21 s ASN 99 Cb -0.02 -0.96 1.23 0.00 0.41 0.00 0.00 41.25 41.92 1r21 s ASN 99 CO -0.00 0.25 1.85 1.21 -1.51 0.00 0.00 177.10 178.89