#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 3.40 0.28 2.03 7.02 -1.26 -4.88 117.44 124.03 1r21 n TRP 2 Ca 0.00 -4.26 0.14 0.00 -1.02 0.00 0.00 57.50 52.36 1r21 n TRP 2 Cb 0.00 -0.64 0.83 0.00 -2.42 0.00 0.00 31.31 29.08 1r21 n TRP 2 CO 0.00 0.00 0.00 -1.00 -2.02 0.00 0.00 177.69 174.67 1r21 h PRO 3 N 5.13 0.00 -5.63 -0.99 0.13 -2.04 -3.47 132.00 125.12 1r21 h PRO 3 Ca 0.16 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.29 1r21 h PRO 3 Cb 0.73 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.86 1r21 h PRO 3 CO 0.76 0.06 -0.60 2.41 -0.23 0.00 0.00 178.00 180.40 1r21 n THR 4 N -3.66 -1.48 -3.50 1.56 -1.04 -1.26 -3.36 114.28 101.53 1r21 n THR 4 Ca -0.02 0.30 -0.42 0.00 -2.04 0.00 0.00 64.05 61.87 1r21 n THR 4 Cb 0.17 -2.50 -0.08 0.00 -1.82 0.00 0.00 70.33 66.10 1r21 n THR 4 CO 0.00 0.00 0.00 -0.13 -0.64 0.00 0.00 175.07 174.30 1r21 s ARG 5 N -0.60 2.60 -0.01 -2.82 0.52 -1.26 -2.82 118.95 114.56 1r21 s ARG 5 Ca 0.00 -1.79 -0.04 0.00 -0.52 0.00 0.00 55.73 53.38 1r21 s ARG 5 Cb 0.00 -4.01 -0.04 0.00 0.52 0.00 0.00 34.95 31.42 1r21 s ARG 5 CO 0.00 -1.22 0.21 1.03 0.02 0.00 0.00 175.30 175.34 1r21 s ARG 6 N 1.35 3.49 -0.37 3.54 0.52 -0.30 -3.95 118.95 123.23 1r21 s ARG 6 Ca 0.06 -0.22 -0.05 0.00 -0.52 0.00 0.00 55.73 55.00 1r21 s ARG 6 Cb -0.26 -3.10 0.07 0.00 0.52 0.00 0.00 34.95 32.18 1r21 s ARG 6 CO -0.00 0.67 0.14 -0.51 0.02 0.00 0.00 175.30 175.63 1r21 s LEU 7 N -1.80 4.67 -0.16 2.53 1.43 -1.14 -1.34 118.68 122.87 1r21 s LEU 7 Ca 0.26 -1.49 -0.14 0.00 -1.03 0.00 0.00 54.13 51.73 1r21 s LEU 7 Cb -0.13 -1.85 -0.05 0.00 0.03 0.00 0.00 46.19 44.19 1r21 s LEU 7 CO 0.16 -0.42 0.29 -0.69 0.23 0.00 0.00 176.35 175.92 1r21 s VAL 8 N 1.31 5.31 -0.36 -1.59 1.01 -0.26 -1.17 120.40 124.64 1r21 s VAL 8 Ca 0.01 0.54 -0.13 0.00 0.00 0.00 0.00 61.98 62.41 1r21 s VAL 8 Cb -0.21 -3.63 0.00 0.00 0.00 0.00 0.00 36.38 32.54 1r21 s VAL 8 CO -0.00 0.39 0.24 -0.89 0.00 0.00 0.00 175.10 174.83 1r21 s THR 9 N 0.47 5.04 -0.04 3.92 2.01 -1.17 0.15 115.64 126.01 1r21 s THR 9 Ca 0.16 -0.48 -0.30 0.00 0.31 0.00 0.00 61.69 61.38 1r21 s THR 9 Cb -0.13 -3.68 -0.06 0.00 0.01 0.00 0.00 72.50 68.64 1r21 s THR 9 CO 0.04 -0.12 1.64 -0.63 -0.69 0.00 0.00 174.62 174.86 1r21 s ILE 10 N 1.66 3.54 0.07 1.82 1.01 -0.90 -2.38 121.20 126.03 1r21 s ILE 10 Ca 0.05 0.70 -0.37 0.00 0.00 0.00 0.00 60.65 61.04 1r21 s ILE 10 Cb -0.18 -3.45 -0.19 0.00 0.01 0.00 0.00 42.46 38.64 1r21 s ILE 10 CO 0.09 -0.05 1.58 0.50 0.00 0.00 0.00 174.94 177.05 1r21 h LYS 11 N 9.35 -1.15 -4.56 2.79 3.64 -1.79 -3.39 116.57 121.45 1r21 h LYS 11 Ca -0.39 0.08 -0.40 0.00 -1.27 0.00 0.00 60.65 58.66 1r21 h LYS 11 Cb 1.18 0.26 -0.10 0.00 -0.41 0.00 0.00 32.23 33.16 1r21 h LYS 11 CO 0.95 -0.76 -0.34 0.50 -2.27 0.00 0.00 179.45 177.53 1r21 s ARG 12 N -5.97 1.88 -0.53 1.90 3.52 -1.26 -4.95 118.95 113.56 1r21 s ARG 12 Ca -0.19 -1.94 -0.27 0.00 -0.13 0.00 0.00 55.73 53.20 1r21 s ARG 12 Cb 0.03 0.39 -0.04 0.00 -1.56 0.00 0.00 34.95 33.77 1r21 s ARG 12 CO 0.61 -0.74 2.04 0.45 -0.81 0.00 0.00 175.30 176.84 1r21 s SER 13 N -3.33 5.07 0.00 -2.12 0.15 -1.26 -2.96 113.70 109.25 1r21 s SER 13 Ca 0.36 0.72 0.00 0.00 0.70 0.00 0.00 55.95 57.74 1r21 s SER 13 Cb 0.01 -2.52 0.00 0.00 -1.71 0.00 0.00 66.02 61.80 1r21 s SER 13 CO 0.26 -2.46 0.00 0.61 1.20 0.00 0.00 173.24 172.85 1r21 n GLY 14 N 5.77 1.24 3.21 9.45 0.00 -1.26 -5.13 105.19 118.48 1r21 n GLY 14 Ca 0.26 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 46.13 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 -0.83 1.10 0.27 1.61 -7.23 -1.15 -5.13 120.40 109.03 1r21 s VAL 15 Ca 0.00 -1.77 -0.28 0.00 -1.81 0.00 0.00 61.98 58.12 1r21 s VAL 15 Cb 0.00 -1.53 -0.09 0.00 0.56 0.00 0.00 36.38 35.32 1r21 s VAL 15 CO 0.00 -0.57 0.93 -1.81 -0.31 0.00 0.00 175.10 173.34 1r21 s ASP 16 N -2.63 7.51 0.00 4.85 1.01 -1.26 -3.15 116.67 122.99 1r21 s ASP 16 Ca 0.09 1.88 0.00 0.00 0.71 0.00 0.00 52.55 55.24 1r21 s ASP 16 Cb -0.02 -2.59 0.00 0.00 1.01 0.00 0.00 42.92 41.32 1r21 s ASP 16 CO 0.01 0.07 0.00 0.61 0.21 0.00 0.00 175.17 176.07 1r21 n GLY 17 N 1.12 4.13 3.74 0.21 0.00 -1.00 -4.58 105.19 108.82 1r21 n GLY 17 Ca -0.01 -2.11 -0.39 0.00 0.00 0.00 0.00 46.02 43.51 1r21 n GLY 17 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 1r21 n PRO 18 N -0.24 1.87 -2.65 1.61 -0.02 -1.25 -4.64 135.00 129.67 1r21 n PRO 18 Ca 0.00 0.68 -0.24 0.00 -2.02 0.00 0.00 63.50 61.92 1r21 n PRO 18 Cb 0.00 -2.57 0.03 0.00 -0.02 0.00 0.00 33.50 30.94 1r21 n PRO 18 CO 0.00 0.00 0.00 -1.01 1.98 0.00 0.00 175.50 176.47 1r21 s HIS 19 N -1.26 3.08 -0.35 6.00 3.76 -1.26 -3.02 115.29 122.24 1r21 s HIS 19 Ca 0.68 0.28 -0.00 0.00 -0.15 0.00 0.00 55.06 55.86 1r21 s HIS 19 Cb -0.43 -2.66 0.13 0.00 1.11 0.00 0.00 32.58 30.73 1r21 s HIS 19 CO 0.52 -0.76 0.20 0.12 -0.85 0.00 0.00 174.74 173.97 1r21 s PHE 20 N -2.81 0.89 0.48 1.40 5.36 -0.32 -4.94 117.98 118.05 1r21 s PHE 20 Ca 0.54 -1.64 -0.24 0.00 -0.96 0.00 0.00 56.93 54.63 1r21 s PHE 20 Cb -0.10 -1.09 -0.07 0.00 -0.34 0.00 0.00 43.02 41.41 1r21 s PHE 20 CO 0.41 -0.82 1.41 -2.14 -1.46 0.00 0.00 175.22 172.61 1r21 s PRO 21 N 1.14 3.49 -0.40 10.12 0.02 -1.26 -2.89 135.00 145.21 1r21 s PRO 21 Ca 0.16 2.37 -0.19 0.00 0.02 0.00 0.00 61.00 63.36 1r21 s PRO 21 Cb -0.22 -2.52 0.01 0.00 0.02 0.00 0.00 34.50 31.79 1r21 s PRO 21 CO -0.06 -0.96 0.55 -0.51 -0.33 0.00 0.00 177.00 175.70 1r21 s LEU 22 N -3.00 4.51 -0.07 -5.54 1.43 -1.25 -4.86 118.68 109.90 1r21 s LEU 22 Ca 0.65 -0.28 0.19 0.00 -1.03 0.00 0.00 54.13 53.66 1r21 s LEU 22 Cb -0.43 -2.61 -0.29 0.00 0.03 0.00 0.00 46.19 42.89 1r21 s LEU 22 CO 0.54 -0.63 0.34 -1.20 0.23 0.00 0.00 176.35 175.63 1r21 n SER 23 N 5.93 0.33 -4.53 2.29 7.64 -1.26 -4.94 113.62 119.08 1r21 n SER 23 Ca -0.04 0.00 -0.31 0.00 1.01 0.00 0.00 58.87 59.53 1r21 n SER 23 Cb 0.48 1.66 -0.11 0.00 -1.01 0.00 0.00 64.21 65.23 1r21 n SER 23 CO 0.00 0.00 0.00 -0.76 -3.01 0.00 0.00 175.04 171.27 1r21 s LEU 24 N -4.69 2.90 0.40 -3.43 1.43 -1.26 -5.00 118.68 109.03 1r21 s LEU 24 Ca -0.08 -0.28 0.29 0.00 -1.03 0.00 0.00 54.13 53.02 1r21 s LEU 24 Cb 0.11 -1.68 1.30 0.00 0.03 0.00 0.00 46.19 45.95 1r21 s LEU 24 CO 0.83 0.27 1.86 0.77 0.23 0.00 0.00 176.35 180.30 1r21 h SER 25 N 4.50 0.00 -3.18 2.29 4.64 -1.93 -3.41 113.55 116.46 1r21 h SER 25 Ca -0.48 0.00 -0.67 0.00 -0.47 0.00 0.00 61.79 60.17 1r21 h SER 25 Cb 1.16 0.00 -0.33 0.00 -0.31 0.00 0.00 62.40 62.92 1r21 h SER 25 CO 0.51 0.00 -0.83 0.42 -0.87 0.00 0.00 176.83 176.05 1r21 s THR 26 N -3.56 2.34 -0.19 2.95 -4.23 -1.26 -1.03 115.64 110.66 1r21 s THR 26 Ca 0.01 -0.86 -0.07 0.00 -1.18 0.00 0.00 61.69 59.59 1r21 s THR 26 Cb 0.09 -1.98 -0.04 0.00 1.34 0.00 0.00 72.50 71.91 1r21 s THR 26 CO 0.40 0.52 0.05 0.00 -0.54 0.00 0.00 174.62 175.05 1r21 s LEU 28 N 0.66 2.23 0.01 0.00 2.96 -1.26 0.11 118.68 123.39 1r21 s LEU 28 Ca 0.02 -0.45 0.04 0.00 -0.22 0.00 0.00 54.13 53.51 1r21 s LEU 28 Cb -0.13 -1.38 -0.03 0.00 0.50 0.00 0.00 46.19 45.15 1r21 s LEU 28 CO 0.02 0.30 -0.07 -0.36 -1.32 0.00 0.00 176.35 174.92 1r21 s PHE 29 N -0.70 2.88 0.00 5.38 0.40 0.22 0.12 117.98 126.27 1r21 s PHE 29 Ca 0.11 -0.05 0.00 0.00 -0.60 0.00 0.00 56.93 56.39 1r21 s PHE 29 Cb -0.10 -1.60 0.00 0.00 0.51 0.00 0.00 43.02 41.83 1r21 s PHE 29 CO 0.00 0.38 0.00 0.41 0.70 0.00 0.00 175.22 176.71 1r21 n GLY 30 N 1.49 3.12 0.32 4.36 0.00 -1.06 -1.84 105.19 111.58 1r21 n GLY 30 Ca -0.15 -1.58 -0.07 0.00 0.00 0.00 0.00 46.02 44.22 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 1.11 -6.39 1.61 3.08 -1.59 -2.00 114.38 110.20 1r21 h ARG 31 Ca 0.00 -0.25 -0.62 0.00 0.07 0.00 0.00 59.98 59.18 1r21 h ARG 31 Cb 0.00 -0.16 0.10 0.00 0.08 0.00 0.00 29.97 30.00 1r21 h ARG 31 CO 0.00 0.96 0.07 0.41 -1.07 0.00 0.00 179.97 180.34 1r21 n GLY 32 N -0.72 -0.40 0.25 0.04 0.00 -1.26 -4.64 105.19 98.45 1r21 n GLY 32 Ca 0.05 0.36 0.10 0.00 0.00 0.00 0.00 46.02 46.53 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 1.97 0.76 0.00 -0.61 2.10 -1.95 -1.17 117.51 118.61 1r21 h ILE 33 Ca -0.39 -0.62 0.00 0.00 1.08 0.00 0.00 64.86 64.94 1r21 h ILE 33 Cb 1.35 1.37 0.00 0.00 -1.09 0.00 0.00 36.82 38.45 1r21 h ILE 33 CO 0.62 0.15 0.00 1.05 -1.08 0.00 0.00 178.15 178.89 1r21 h GLU 34 N 0.00 0.00 -6.45 2.19 4.11 -1.94 -3.42 114.58 109.07 1r21 h GLU 34 Ca -0.00 0.00 -0.54 0.00 0.07 0.00 0.00 59.36 58.89 1r21 h GLU 34 Cb 0.36 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.59 1r21 h GLU 34 CO 0.02 0.00 0.41 0.00 0.07 0.00 0.00 179.01 179.51 1r21 h ASP 36 N 6.60 0.74 -3.62 0.00 5.19 -1.52 -3.26 116.42 120.55 1r21 h ASP 36 Ca -0.41 -0.09 -0.74 0.00 -0.62 0.00 0.00 57.03 55.16 1r21 h ASP 36 Cb 1.22 -0.19 -0.32 0.00 0.18 0.00 0.00 39.33 40.22 1r21 h ASP 36 CO 0.76 0.67 0.04 -0.63 -3.12 0.00 0.00 179.24 176.96 1r21 s ILE 37 N -5.36 4.90 0.14 0.35 -1.09 0.32 -4.91 121.20 115.56 1r21 s ILE 37 Ca -0.10 -3.38 -0.31 0.00 -2.23 0.00 0.00 60.65 54.63 1r21 s ILE 37 Cb 0.16 -4.03 -0.09 0.00 -1.58 0.00 0.00 42.46 36.92 1r21 s ILE 37 CO 0.79 -1.07 1.49 -0.60 -1.23 0.00 0.00 174.94 174.31 1r21 s ARG 38 N -0.88 4.26 -0.09 2.79 3.52 -1.23 -2.56 118.95 124.75 1r21 s ARG 38 Ca 0.25 2.24 0.02 0.00 -0.13 0.00 0.00 55.73 58.11 1r21 s ARG 38 Cb -0.11 -3.19 0.01 0.00 -1.56 0.00 0.00 34.95 30.10 1r21 s ARG 38 CO -0.09 -0.53 -0.16 0.42 -0.81 0.00 0.00 175.30 174.13 1r21 s ILE 39 N 1.10 1.50 -1.11 4.11 1.01 -0.75 -4.91 121.20 122.15 1r21 s ILE 39 Ca 0.67 -0.66 -0.11 0.00 0.00 0.00 0.00 60.65 60.55 1r21 s ILE 39 Cb -0.41 -1.35 0.25 0.00 0.01 0.00 0.00 42.46 40.96 1r21 s ILE 39 CO 0.31 0.44 1.16 -1.10 0.00 0.00 0.00 174.94 175.75 1r21 s GLN 40 N 0.78 4.12 -0.26 2.79 -0.21 -1.26 -3.55 119.66 122.07 1r21 s GLN 40 Ca -0.11 -2.99 -0.06 0.00 0.02 0.00 0.00 55.36 52.22 1r21 s GLN 40 Cb -0.16 -4.67 0.13 0.00 1.00 0.00 0.00 33.01 29.32 1r21 s GLN 40 CO 0.02 -1.37 0.53 -0.51 -2.12 0.00 0.00 175.29 171.84 1r21 s LEU 41 N -0.45 -0.97 0.38 2.90 1.43 -1.26 -5.05 118.68 115.66 1r21 s LEU 41 Ca 0.32 1.05 0.14 0.00 -1.03 0.00 0.00 54.13 54.62 1r21 s LEU 41 Cb -0.08 1.82 0.99 0.00 0.03 0.00 0.00 46.19 48.94 1r21 s LEU 41 CO -0.06 -0.24 1.81 -0.65 0.23 0.00 0.00 176.35 177.43 1r21 h PRO 42 N 8.08 0.49 -0.79 1.29 0.11 -2.02 -1.14 132.00 138.02 1r21 h PRO 42 Ca -0.19 -0.03 -0.04 0.00 0.11 0.00 0.00 66.00 65.85 1r21 h PRO 42 Cb 1.12 -0.11 -0.04 0.00 0.11 0.00 0.00 31.00 32.09 1r21 h PRO 42 CO 0.17 0.33 0.33 -0.39 -0.21 0.00 0.00 178.00 178.23 1r21 h VAL 43 N 0.51 1.26 -3.88 3.15 -1.51 -1.99 -3.43 116.25 110.35 1r21 h VAL 43 Ca 0.54 -0.78 -0.52 0.00 -1.23 0.00 0.00 66.70 64.71 1r21 h VAL 43 Cb 1.19 0.29 0.06 0.00 -2.13 0.00 0.00 31.29 30.69 1r21 h VAL 43 CO -0.27 0.32 0.59 -0.69 -1.23 0.00 0.00 177.57 176.29 1r21 s VAL 44 N -5.57 2.90 0.65 7.19 1.01 -0.43 -5.02 120.40 121.13 1r21 s VAL 44 Ca -0.12 0.87 -0.09 0.00 0.00 0.00 0.00 61.98 62.64 1r21 s VAL 44 Cb 0.16 -3.54 0.00 0.00 0.00 0.00 0.00 36.38 33.00 1r21 s VAL 44 CO 0.83 0.18 1.01 -0.44 0.00 0.00 0.00 175.10 176.69 1r21 s SER 45 N -0.68 5.61 0.21 3.32 0.01 -1.26 -4.60 113.70 116.31 1r21 s SER 45 Ca 0.50 1.01 -0.09 0.00 1.31 0.00 0.00 55.95 58.69 1r21 s SER 45 Cb -0.37 -1.92 0.15 0.00 0.21 0.00 0.00 66.02 64.09 1r21 s SER 45 CO 0.48 -1.17 1.80 0.11 0.41 0.00 0.00 173.24 174.87 1r21 h LYS 46 N -0.43 1.13 -1.94 12.44 1.57 -1.91 -3.07 116.57 124.36 1r21 h LYS 46 Ca -0.45 -0.17 -0.56 0.00 -1.87 0.00 0.00 60.65 57.60 1r21 h LYS 46 Cb 1.25 -0.20 -0.42 0.00 0.08 0.00 0.00 32.23 32.94 1r21 h LYS 46 CO 0.63 0.89 -0.78 1.04 -0.57 0.00 0.00 179.45 180.65 1r21 n GLN 47 N -4.35 2.84 0.10 3.15 6.02 -1.25 -3.72 117.38 120.17 1r21 n GLN 47 Ca 0.07 -4.45 -0.13 0.00 -0.01 0.00 0.00 57.00 52.48 1r21 n GLN 47 Cb 0.15 -2.10 -0.07 0.00 1.02 0.00 0.00 30.24 29.23 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 2.87 -0.16 -3.65 1.08 2.76 -1.27 -3.38 115.15 113.39 1r21 h HIS 48 Ca 0.16 -0.00 -0.07 0.00 -2.20 0.00 0.00 60.37 58.25 1r21 h HIS 48 Cb 0.73 0.05 -0.13 0.00 1.55 0.00 0.00 27.41 29.61 1r21 h HIS 48 CO 0.76 -0.09 -0.25 0.00 -1.30 0.00 0.00 177.93 177.05 1r21 s LYS 50 N -3.85 0.10 -0.33 0.00 2.20 -0.78 0.72 119.74 117.80 1r21 s LYS 50 Ca 0.05 0.33 -0.09 0.00 -0.36 0.00 0.00 55.97 55.89 1r21 s LYS 50 Cb 0.04 -0.14 0.01 0.00 -1.51 0.00 0.00 37.83 36.23 1r21 s LYS 50 CO -0.11 -0.14 0.15 0.42 -0.36 0.00 0.00 175.35 175.32 1r21 s ILE 51 N 0.97 4.39 -0.35 5.43 1.01 0.30 0.37 121.20 133.32 1r21 s ILE 51 Ca -0.07 -0.71 -0.17 0.00 0.00 0.00 0.00 60.65 59.70 1r21 s ILE 51 Cb -0.10 -3.35 -0.01 0.00 0.01 0.00 0.00 42.46 39.02 1r21 s ILE 51 CO -0.05 -0.07 0.45 -0.70 0.00 0.00 0.00 174.94 174.57 1r21 s GLU 52 N 1.55 3.60 0.07 2.79 2.12 0.74 -0.01 118.70 129.56 1r21 s GLU 52 Ca 0.03 -0.27 -0.30 0.00 0.36 0.00 0.00 54.97 54.79 1r21 s GLU 52 Cb -0.18 -3.81 -0.05 0.00 0.26 0.00 0.00 34.13 30.35 1r21 s GLU 52 CO 0.05 -0.59 1.01 -1.50 -0.54 0.00 0.00 175.26 173.69 1r21 s ILE 53 N 2.23 4.51 0.47 -3.70 1.10 -0.20 0.45 121.20 126.06 1r21 s ILE 53 Ca 0.16 1.95 0.06 0.00 -0.51 0.00 0.00 60.65 62.31 1r21 s ILE 53 Cb -0.16 -4.25 -0.02 0.00 0.15 0.00 0.00 42.46 38.18 1r21 s ILE 53 CO 0.13 0.24 0.20 -1.00 -2.11 0.00 0.00 174.94 172.40 1r21 s HIS 54 N 0.43 2.20 0.31 3.50 3.76 0.76 -4.88 115.29 121.37 1r21 s HIS 54 Ca 0.50 -0.73 0.13 0.00 -0.15 0.00 0.00 55.06 54.81 1r21 s HIS 54 Cb -0.24 -1.88 1.02 0.00 1.11 0.00 0.00 32.58 32.59 1r21 s HIS 54 CO 0.30 0.02 1.40 0.39 -0.85 0.00 0.00 174.74 175.99 1r21 n GLU 55 N -1.38 -0.06 -0.16 1.40 -0.58 -1.26 -2.79 120.64 115.81 1r21 n GLU 55 Ca -0.05 1.26 0.00 0.00 -0.42 0.00 0.00 57.16 57.95 1r21 n GLU 55 Cb 0.65 -2.17 0.00 0.00 -0.57 0.00 0.00 31.44 29.35 1r21 n GLU 55 CO 0.00 0.00 0.00 1.04 -0.48 0.00 0.00 177.13 177.69 1r21 n GLN 56 N -5.11 0.00 -3.97 3.49 6.02 -1.26 -5.12 117.38 111.43 1r21 n GLN 56 Ca 0.29 -0.47 -0.09 0.00 -0.01 0.00 0.00 57.00 56.73 1r21 n GLN 56 Cb 0.98 -0.35 -0.11 0.00 1.02 0.00 0.00 30.24 31.79 1r21 n GLN 56 CO 0.00 0.00 0.00 -1.21 -1.01 0.00 0.00 177.06 174.84 1r21 s GLU 57 N 0.00 0.37 -0.18 -1.09 0.41 -1.12 -5.08 118.70 112.02 1r21 s GLU 57 Ca 0.00 -0.64 -0.06 0.00 -0.41 0.00 0.00 54.97 53.86 1r21 s GLU 57 Cb 0.00 0.14 -0.03 0.00 -1.78 0.00 0.00 34.13 32.45 1r21 s GLU 57 CO 0.00 -0.07 0.02 0.00 -0.49 0.00 0.00 175.26 174.72 1r21 s ALA 58 N -1.71 3.19 -0.14 5.21 0.00 -1.26 0.27 121.76 127.32 1r21 s ALA 58 Ca -0.13 -0.83 0.02 0.00 0.00 0.00 0.00 51.96 51.02 1r21 s ALA 58 Cb -0.08 -1.78 0.00 0.00 0.00 0.00 0.00 23.12 21.27 1r21 s ALA 58 CO -0.02 0.11 -0.20 0.42 0.00 0.00 0.00 175.76 176.08 1r21 s ILE 59 N 0.52 2.32 0.36 0.00 -1.09 0.17 -2.62 121.20 120.87 1r21 s ILE 59 Ca 0.00 -0.90 -0.25 0.00 -2.23 0.00 0.00 60.65 57.28 1r21 s ILE 59 Cb -0.13 -1.94 -0.10 0.00 -1.58 0.00 0.00 42.46 38.70 1r21 s ILE 59 CO 0.02 0.54 0.97 -0.22 -1.23 0.00 0.00 174.94 175.02 1r21 s LEU 60 N 0.71 4.22 -0.44 2.97 2.96 -0.75 0.26 118.68 128.61 1r21 s LEU 60 Ca -0.09 1.87 0.05 0.00 -0.22 0.00 0.00 54.13 55.74 1r21 s LEU 60 Cb -0.16 -4.15 0.18 0.00 0.50 0.00 0.00 46.19 42.56 1r21 s LEU 60 CO 0.01 -0.23 0.38 1.41 -1.32 0.00 0.00 176.35 176.61 1r21 n HIS 61 N 0.19 -0.40 -2.30 5.38 8.25 1.17 -2.55 115.22 124.96 1r21 n HIS 61 Ca 0.04 -3.44 -0.41 0.00 -0.26 0.00 0.00 57.72 53.64 1r21 n HIS 61 Cb 0.51 0.09 -0.03 0.00 1.12 0.00 0.00 29.99 31.68 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 -0.28 6.99 -0.11 0.41 3.84 -1.26 -1.86 114.94 122.67 1r21 s ASN 62 Ca 0.33 2.26 0.10 0.00 0.21 0.00 0.00 52.86 55.76 1r21 s ASN 62 Cb 0.05 -2.60 -0.14 0.00 -0.55 0.00 0.00 41.25 38.01 1r21 s ASN 62 CO -0.18 -0.48 0.05 0.49 -2.79 0.00 0.00 177.10 174.19 1r21 n PHE 63 N 2.97 0.00 -2.00 0.43 3.01 -0.92 -4.63 117.46 116.32 1r21 n PHE 63 Ca 0.07 0.00 -0.41 0.00 1.01 0.00 0.00 57.45 58.11 1r21 n PHE 63 Cb 0.44 -0.55 -0.02 0.00 -0.01 0.00 0.00 39.48 39.34 1r21 n PHE 63 CO 0.00 0.00 0.00 0.45 1.01 0.00 0.00 176.76 178.22 1r21 s SER 64 N -4.35 6.63 -0.18 4.37 0.15 -1.17 -4.95 113.70 114.21 1r21 s SER 64 Ca -0.06 2.73 -0.13 0.00 0.70 0.00 0.00 55.95 59.20 1r21 s SER 64 Cb 0.04 -2.64 -0.07 0.00 -1.71 0.00 0.00 66.02 61.64 1r21 s SER 64 CO 0.46 -0.69 -0.28 -1.54 1.20 0.00 0.00 173.24 172.39 1r21 n SER 65 N 1.73 1.66 -0.08 5.45 3.41 -1.26 -4.11 113.62 120.42 1r21 n SER 65 Ca 0.04 0.28 -0.10 0.00 -0.26 0.00 0.00 58.87 58.84 1r21 n SER 65 Cb 0.40 -0.66 -0.03 0.00 -0.26 0.00 0.00 64.21 63.67 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 -0.80 1.14 -3.14 6.66 1.35 -2.02 -3.32 112.91 112.79 1r21 h THR 66 Ca -0.30 -0.41 -0.64 0.00 -0.55 0.00 0.00 66.41 64.51 1r21 h THR 66 Cb 1.17 0.92 -0.41 0.00 -1.73 0.00 0.00 68.15 68.10 1r21 h THR 66 CO -0.18 0.15 -0.49 0.54 -0.25 0.00 0.00 175.52 175.29 1r21 s ASN 67 N -5.61 5.03 0.50 5.36 4.22 -1.26 -5.09 114.94 118.08 1r21 s ASN 67 Ca -0.13 -3.81 -0.20 0.00 -2.14 0.00 0.00 52.86 46.58 1r21 s ASN 67 Cb 0.09 -1.69 -0.08 0.00 1.28 0.00 0.00 41.25 40.85 1r21 s ASN 67 CO 0.72 -0.11 1.06 -2.16 -2.04 0.00 0.00 177.10 174.57 1r21 s PRO 68 N -1.40 3.68 0.90 3.55 0.04 -1.25 -4.71 135.00 135.81 1r21 s PRO 68 Ca 0.25 1.43 -0.11 0.00 0.04 0.00 0.00 61.00 62.62 1r21 s PRO 68 Cb -0.06 -2.08 0.13 0.00 0.04 0.00 0.00 34.50 32.54 1r21 s PRO 68 CO -0.15 -0.54 1.10 0.99 0.04 0.00 0.00 177.00 178.44 1r21 s THR 69 N -1.91 2.58 0.05 1.26 2.01 -1.26 -4.78 115.64 113.58 1r21 s THR 69 Ca 0.69 0.19 0.05 0.00 0.31 0.00 0.00 61.69 62.92 1r21 s THR 69 Cb -0.19 -2.47 -0.02 0.00 0.01 0.00 0.00 72.50 69.83 1r21 s THR 69 CO 0.22 -0.25 -0.14 -1.10 -0.69 0.00 0.00 174.62 172.66 1r21 s GLN 70 N -4.78 0.89 -0.06 4.92 -0.21 0.48 -2.32 119.66 118.59 1r21 s GLN 70 Ca 0.64 -0.83 0.03 0.00 0.02 0.00 0.00 55.36 55.22 1r21 s GLN 70 Cb -0.20 -0.91 0.01 0.00 1.00 0.00 0.00 33.01 32.91 1r21 s GLN 70 CO 0.58 0.22 -0.13 0.08 -2.12 0.00 0.00 175.29 173.92 1r21 s VAL 71 N -0.99 1.13 -0.59 1.09 1.01 0.28 0.16 120.40 122.48 1r21 s VAL 71 Ca 0.00 -0.50 0.00 0.00 0.00 0.00 0.00 61.98 61.48 1r21 s VAL 71 Cb -0.09 -1.02 0.00 0.00 0.00 0.00 0.00 36.38 35.28 1r21 s VAL 71 CO 0.02 0.35 0.00 0.59 0.00 0.00 0.00 175.10 176.05 1r21 n ASN 72 N 3.62 -2.59 -0.04 3.32 3.02 -0.39 0.22 115.26 122.42 1r21 n ASN 72 Ca -0.21 0.33 -0.00 0.00 -0.03 0.00 0.00 54.58 54.66 1r21 n ASN 72 Cb 0.52 -2.28 -0.00 0.00 -0.61 0.00 0.00 39.78 37.41 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 -0.65 0.41 3.27 7.41 0.00 -1.26 -5.04 105.19 109.34 1r21 n GLY 73 Ca -0.08 -1.07 -0.32 0.00 0.00 0.00 0.00 46.02 44.54 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 -2.99 3.37 0.43 1.61 0.15 0.59 -5.10 113.70 111.75 1r21 s SER 74 Ca 0.00 -0.48 -0.25 0.00 0.70 0.00 0.00 55.95 55.92 1r21 s SER 74 Cb 0.00 -1.38 -0.08 0.00 -1.71 0.00 0.00 66.02 62.85 1r21 s SER 74 CO 0.00 0.18 1.27 -0.69 1.20 0.00 0.00 173.24 175.20 1r21 s VAL 75 N 0.25 2.70 -0.35 4.45 1.01 -1.26 -0.56 120.40 126.63 1r21 s VAL 75 Ca -0.14 0.59 -0.08 0.00 0.00 0.00 0.00 61.98 62.35 1r21 s VAL 75 Cb -0.17 -3.33 0.03 0.00 0.00 0.00 0.00 36.38 32.92 1r21 s VAL 75 CO 0.07 0.06 0.14 -0.63 0.00 0.00 0.00 175.10 174.74 1r21 s ILE 76 N -1.33 4.09 0.01 2.22 1.01 -0.98 -4.87 121.20 121.35 1r21 s ILE 76 Ca 0.60 -1.03 -0.19 0.00 0.00 0.00 0.00 60.65 60.03 1r21 s ILE 76 Cb -0.36 -3.30 -0.25 0.00 0.01 0.00 0.00 42.46 38.56 1r21 s ILE 76 CO 0.45 -0.20 1.09 -0.78 0.00 0.00 0.00 174.94 175.50 1r21 h ASP 77 N 8.30 0.62 -5.67 3.58 3.58 -1.94 -3.42 116.42 121.47 1r21 h ASP 77 Ca -0.24 -0.78 -0.32 0.00 0.42 0.00 0.00 57.03 56.10 1r21 h ASP 77 Cb 1.09 -0.19 -0.12 0.00 1.72 0.00 0.00 39.33 41.83 1r21 h ASP 77 CO 0.63 1.33 -0.44 -1.61 -2.88 0.00 0.00 179.24 176.26 1r21 s GLU 78 N -3.12 1.59 0.27 0.28 2.02 -1.26 -5.02 118.70 113.46 1r21 s GLU 78 Ca -0.12 -1.77 -0.30 0.00 0.02 0.00 0.00 54.97 52.80 1r21 s GLU 78 Cb 0.04 0.34 -0.14 0.00 0.10 0.00 0.00 34.13 34.47 1r21 s GLU 78 CO 0.85 -0.59 1.18 -2.30 0.02 0.00 0.00 175.26 174.42 1r21 n PRO 79 N -0.47 1.63 -4.22 0.39 -0.02 -1.26 -4.76 135.00 126.28 1r21 n PRO 79 Ca 0.04 0.58 -0.13 0.00 -2.02 0.00 0.00 63.50 61.96 1r21 n PRO 79 Cb 0.63 -2.08 -0.10 0.00 -0.02 0.00 0.00 33.50 31.94 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 -0.70 0.74 0.18 -1.45 -7.23 -1.06 -4.99 120.40 105.90 1r21 s VAL 80 Ca 0.62 -1.98 -0.23 0.00 -1.81 0.00 0.00 61.98 58.59 1r21 s VAL 80 Cb -0.69 -1.98 -0.08 0.00 0.56 0.00 0.00 36.38 34.19 1r21 s VAL 80 CO 0.57 -0.61 0.75 -0.60 -0.31 0.00 0.00 175.10 174.90 1r21 s ARG 81 N -3.88 4.43 0.07 4.82 3.52 -1.26 -1.81 118.95 124.84 1r21 s ARG 81 Ca 0.20 1.03 0.06 0.00 -0.13 0.00 0.00 55.73 56.89 1r21 s ARG 81 Cb 0.05 -3.11 -0.04 0.00 -1.56 0.00 0.00 34.95 30.30 1r21 s ARG 81 CO 0.01 0.51 -0.10 -0.51 -0.81 0.00 0.00 175.30 174.40 1r21 s LEU 82 N -1.46 3.04 0.24 -0.88 1.43 -1.08 -4.94 118.68 115.03 1r21 s LEU 82 Ca 0.38 -0.32 0.07 0.00 -1.03 0.00 0.00 54.13 53.23 1r21 s LEU 82 Cb -0.20 -1.81 -0.04 0.00 0.03 0.00 0.00 46.19 44.17 1r21 s LEU 82 CO 0.24 0.21 0.14 -0.54 0.23 0.00 0.00 176.35 176.63 1r21 s LYS 83 N -1.94 2.77 0.16 1.70 1.02 -1.26 -4.51 119.74 117.69 1r21 s LYS 83 Ca 0.20 -1.10 -0.32 0.00 0.02 0.00 0.00 55.97 54.77 1r21 s LYS 83 Cb -0.11 -2.49 -0.10 0.00 -0.52 0.00 0.00 37.83 34.61 1r21 s LYS 83 CO 0.11 0.41 1.56 -1.58 -0.92 0.00 0.00 175.35 174.93 1r21 s HIS 84 N -2.09 3.07 0.00 3.18 5.65 -1.26 -1.76 115.29 122.08 1r21 s HIS 84 Ca 0.32 0.65 0.00 0.00 0.25 0.00 0.00 55.06 56.28 1r21 s HIS 84 Cb -0.08 -3.92 0.00 0.00 -1.18 0.00 0.00 32.58 27.40 1r21 s HIS 84 CO 0.23 -3.37 0.00 0.41 -0.65 0.00 0.00 174.74 171.37 1r21 n GLY 85 N 3.71 0.65 3.77 1.59 0.00 -0.50 -4.99 105.19 109.42 1r21 n GLY 85 Ca 0.14 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.79 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 -2.98 5.89 -0.14 1.61 1.01 -0.72 -4.82 116.67 116.51 1r21 s ASP 86 Ca 0.00 2.38 -0.02 0.00 0.71 0.00 0.00 52.55 55.63 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 -1.12 -0.09 -0.69 0.21 0.00 0.00 175.17 173.48 1r21 s VAL 87 N -1.53 3.41 -0.14 -1.27 1.01 -1.26 -2.10 120.40 118.52 1r21 s VAL 87 Ca 0.67 -0.53 -0.03 0.00 0.00 0.00 0.00 61.98 62.08 1r21 s VAL 87 Cb -0.30 -2.46 -0.03 0.00 0.00 0.00 0.00 36.38 33.59 1r21 s VAL 87 CO 0.36 0.51 -0.03 -0.63 0.00 0.00 0.00 175.10 175.31 1r21 s ILE 88 N 0.34 3.98 -0.06 2.22 1.01 0.22 -1.26 121.20 127.65 1r21 s ILE 88 Ca -0.08 -0.34 0.02 0.00 0.00 0.00 0.00 60.65 60.26 1r21 s ILE 88 Cb -0.15 -2.73 0.01 0.00 0.01 0.00 0.00 42.46 39.61 1r21 s ILE 88 CO 0.05 0.52 -0.12 -0.89 0.00 0.00 0.00 174.94 174.50 1r21 s THR 89 N 0.06 1.08 0.00 2.92 2.01 0.43 0.17 115.64 122.30 1r21 s THR 89 Ca 0.00 -0.46 0.00 0.00 0.31 0.00 0.00 61.69 61.55 1r21 s THR 89 Cb -0.13 -0.99 0.00 0.00 0.01 0.00 0.00 72.50 71.38 1r21 s THR 89 CO 0.03 0.34 0.00 -0.38 -0.69 0.00 0.00 174.62 173.92 1r21 n ILE 90 N 3.78 0.00 -0.14 1.82 5.41 0.77 0.18 119.36 131.18 1r21 n ILE 90 Ca -0.23 0.00 -0.10 0.00 1.00 0.00 0.00 62.75 63.43 1r21 n ILE 90 Cb 0.52 0.00 -0.01 0.00 -0.71 0.00 0.00 39.64 39.44 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 1.24 0.00 1.39 2.04 -1.90 -3.39 117.51 116.88 1r21 h ILE 91 Ca 0.00 -0.84 0.00 0.00 1.00 0.00 0.00 64.86 65.02 1r21 h ILE 91 Cb 0.00 1.00 0.00 0.00 -0.74 0.00 0.00 36.82 37.08 1r21 h ILE 91 CO 0.00 0.29 -0.01 0.47 0.00 0.00 0.00 178.15 178.90 1r21 n ASP 92 N -4.53 0.00 -4.28 1.72 8.00 -1.26 -5.11 116.55 111.09 1r21 n ASP 92 Ca -0.00 -1.01 -0.17 0.00 0.71 0.00 0.00 54.79 54.31 1r21 n ASP 92 Cb 0.22 -0.00 -0.10 0.00 -0.02 0.00 0.00 41.12 41.22 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 1.14 0.04 -1.24 0.52 -1.26 -5.09 118.95 113.05 1r21 s ARG 93 Ca 0.00 -1.43 0.05 0.00 -0.52 0.00 0.00 55.73 53.83 1r21 s ARG 93 Cb 0.00 -0.89 -0.02 0.00 0.52 0.00 0.00 34.95 34.56 1r21 s ARG 93 CO 0.00 0.15 -0.15 -1.12 0.02 0.00 0.00 175.30 174.19 1r21 s SER 94 N -2.98 1.80 0.05 0.23 0.01 -1.26 -0.16 113.70 111.39 1r21 s SER 94 Ca 0.16 -0.45 0.05 0.00 1.31 0.00 0.00 55.95 57.03 1r21 s SER 94 Cb -0.01 -0.13 -0.02 0.00 0.21 0.00 0.00 66.02 66.06 1r21 s SER 94 CO 0.03 0.07 -0.15 -0.36 0.41 0.00 0.00 173.24 173.24 1r21 s PHE 95 N -0.79 1.33 -0.07 2.43 0.40 0.44 -2.11 117.98 119.60 1r21 s PHE 95 Ca 0.03 -0.38 0.03 0.00 -0.60 0.00 0.00 56.93 56.01 1r21 s PHE 95 Cb -0.08 -0.77 -0.02 0.00 0.51 0.00 0.00 43.02 42.66 1r21 s PHE 95 CO 0.01 0.06 -0.17 1.03 0.70 0.00 0.00 175.22 176.85 1r21 s ARG 96 N -1.34 2.73 -0.37 0.44 0.52 0.39 0.69 118.95 122.01 1r21 s ARG 96 Ca 0.02 -0.75 -0.06 0.00 -0.52 0.00 0.00 55.73 54.41 1r21 s ARG 96 Cb -0.09 -2.38 0.07 0.00 0.52 0.00 0.00 34.95 33.07 1r21 s ARG 96 CO 0.02 0.45 0.16 -0.47 0.02 0.00 0.00 175.30 175.48 1r21 s TYR 97 N -0.30 3.35 -0.16 -0.53 5.04 -0.89 -1.11 117.35 122.74 1r21 s TYR 97 Ca 0.02 -1.73 0.00 0.00 -2.44 0.00 0.00 57.07 52.92 1r21 s TYR 97 Cb -0.13 -2.65 0.00 0.00 0.35 0.00 0.00 41.96 39.53 1r21 s TYR 97 CO 0.03 -0.83 -0.16 -1.21 -1.34 0.00 0.00 175.55 172.04 1r21 s GLU 98 N 1.33 3.15 -0.41 4.97 2.02 -0.45 -1.40 118.70 127.91 1r21 s GLU 98 Ca 0.01 -0.77 -0.06 0.00 0.02 0.00 0.00 54.97 54.18 1r21 s GLU 98 Cb -0.21 -2.62 0.10 0.00 0.10 0.00 0.00 34.13 31.50 1r21 s GLU 98 CO 0.01 -0.05 0.23 1.21 0.02 0.00 0.00 175.26 176.67 1r21 s ASN 99 N 0.97 5.41 0.00 -0.19 3.84 -1.26 -1.15 114.94 122.55 1r21 s ASN 99 Ca -0.03 -1.81 0.31 0.00 0.21 0.00 0.00 52.86 51.54 1r21 s ASN 99 Cb -0.15 -1.89 1.62 0.00 -0.55 0.00 0.00 41.25 40.27 1r21 s ASN 99 CO -0.03 -0.55 2.06 -0.62 -2.79 0.00 0.00 177.10 175.18