#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 -0.86 -2.25 2.03 2.14 -1.26 -5.14 117.44 112.10 1r21 n TRP 2 Ca 0.00 -1.43 -0.35 0.00 2.07 0.00 0.00 57.50 57.79 1r21 n TRP 2 Cb 0.00 0.88 0.00 0.00 -0.81 0.00 0.00 31.31 31.38 1r21 n TRP 2 CO 0.00 0.00 0.00 -1.25 2.07 0.00 0.00 177.69 178.51 1r21 s PRO 3 N -0.61 3.34 0.99 -2.67 0.04 -1.26 -4.85 135.00 129.98 1r21 s PRO 3 Ca 0.12 1.61 0.00 0.00 0.04 0.00 0.00 61.00 62.77 1r21 s PRO 3 Cb 0.32 -2.00 0.00 0.00 0.04 0.00 0.00 34.50 32.86 1r21 s PRO 3 CO -0.09 -0.86 0.00 2.41 0.04 0.00 0.00 177.00 178.50 1r21 n THR 4 N -1.32 0.00 -3.96 1.26 -1.04 -1.26 -4.85 114.28 103.10 1r21 n THR 4 Ca 0.12 0.00 -0.32 0.00 -2.04 0.00 0.00 64.05 61.81 1r21 n THR 4 Cb 0.51 -0.21 -0.05 0.00 -1.82 0.00 0.00 70.33 68.75 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 -1.06 3.28 0.06 -2.82 0.52 -1.26 -4.72 118.95 112.94 1r21 s ARG 5 Ca 0.00 -0.47 0.01 0.00 -0.52 0.00 0.00 55.73 54.74 1r21 s ARG 5 Cb 0.00 -2.97 -0.03 0.00 0.52 0.00 0.00 34.95 32.47 1r21 s ARG 5 CO 0.00 0.62 -0.05 1.03 0.02 0.00 0.00 175.30 176.91 1r21 s ARG 6 N -2.29 0.61 -0.09 3.54 0.52 -1.10 -3.95 118.95 116.19 1r21 s ARG 6 Ca 0.31 -1.03 -0.00 0.00 -0.52 0.00 0.00 55.73 54.49 1r21 s ARG 6 Cb -0.13 -0.07 -0.03 0.00 0.52 0.00 0.00 34.95 35.25 1r21 s ARG 6 CO 0.23 -0.03 -0.06 -0.51 0.02 0.00 0.00 175.30 174.96 1r21 s LEU 7 N -2.36 3.19 -0.08 2.53 1.43 -1.11 -1.97 118.68 120.31 1r21 s LEU 7 Ca 0.00 -0.05 0.04 0.00 -1.03 0.00 0.00 54.13 53.10 1r21 s LEU 7 Cb -0.01 -1.71 -0.00 0.00 0.03 0.00 0.00 46.19 44.50 1r21 s LEU 7 CO -0.04 0.31 -0.22 -0.69 0.23 0.00 0.00 176.35 175.94 1r21 s VAL 8 N -0.50 1.87 -0.23 -1.59 1.01 0.11 0.10 120.40 121.16 1r21 s VAL 8 Ca 0.08 -0.93 -0.06 0.00 0.00 0.00 0.00 61.98 61.07 1r21 s VAL 8 Cb -0.12 -1.61 -0.02 0.00 0.00 0.00 0.00 36.38 34.63 1r21 s VAL 8 CO 0.02 0.52 0.02 -0.89 0.00 0.00 0.00 175.10 174.77 1r21 s THR 9 N 0.18 3.91 0.05 3.92 2.01 -0.91 0.18 115.64 124.97 1r21 s THR 9 Ca -0.12 -0.31 -0.30 0.00 0.31 0.00 0.00 61.69 61.27 1r21 s THR 9 Cb -0.16 -2.81 -0.05 0.00 0.01 0.00 0.00 72.50 69.50 1r21 s THR 9 CO 0.06 0.38 1.06 -0.63 -0.69 0.00 0.00 174.62 174.80 1r21 s ILE 10 N 1.52 4.48 0.21 1.82 1.01 -0.89 -3.40 121.20 125.95 1r21 s ILE 10 Ca 0.06 1.83 -0.08 0.00 0.00 0.00 0.00 60.65 62.46 1r21 s ILE 10 Cb -0.15 -4.17 0.15 0.00 0.01 0.00 0.00 42.46 38.30 1r21 s ILE 10 CO 0.01 0.17 1.78 0.11 0.00 0.00 0.00 174.94 177.01 1r21 h LYS 11 N 6.53 1.15 0.00 2.79 1.57 -1.83 -3.37 116.57 123.42 1r21 h LYS 11 Ca -0.42 -0.20 0.00 0.00 -1.87 0.00 0.00 60.65 58.17 1r21 h LYS 11 Cb 1.22 -0.19 0.00 0.00 0.08 0.00 0.00 32.23 33.33 1r21 h LYS 11 CO 0.76 0.92 0.00 -2.13 -0.57 0.00 0.00 179.45 178.44 1r21 n ARG 12 N -4.32 0.00 -3.69 3.15 0.63 -1.26 -4.94 116.66 106.22 1r21 n ARG 12 Ca 0.07 0.00 -0.11 0.00 -0.92 0.00 0.00 57.85 56.89 1r21 n ARG 12 Cb 0.17 0.00 -0.12 0.00 0.45 0.00 0.00 32.46 32.96 1r21 n ARG 12 CO 0.00 0.00 0.00 -1.54 -2.51 0.00 0.00 177.63 173.58 1r21 s SER 13 N 1.43 -0.27 -0.22 6.15 1.04 -1.26 -4.86 113.70 115.72 1r21 s SER 13 Ca 0.00 0.75 0.00 0.00 0.48 0.00 0.00 55.95 57.18 1r21 s SER 13 Cb 0.00 0.74 0.00 0.00 0.10 0.00 0.00 66.02 66.86 1r21 s SER 13 CO 0.00 -0.20 0.00 0.61 0.98 0.00 0.00 173.24 174.63 1r21 n GLY 14 N 4.59 0.48 3.08 7.32 0.00 -1.26 -4.99 105.19 114.41 1r21 n GLY 14 Ca -0.19 -0.16 -0.27 0.00 0.00 0.00 0.00 46.02 45.40 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 -1.77 1.45 0.32 1.61 -7.23 -1.26 -5.12 120.40 108.40 1r21 s VAL 15 Ca 0.00 -0.65 -0.29 0.00 -1.81 0.00 0.00 61.98 59.23 1r21 s VAL 15 Cb 0.00 -1.30 -0.10 0.00 0.56 0.00 0.00 36.38 35.54 1r21 s VAL 15 CO 0.00 0.43 1.25 -1.81 -0.31 0.00 0.00 175.10 174.65 1r21 s ASP 16 N 0.64 6.91 0.00 4.85 1.01 -1.26 -3.84 116.67 124.98 1r21 s ASP 16 Ca -0.14 2.57 0.00 0.00 0.71 0.00 0.00 52.55 55.69 1r21 s ASP 16 Cb -0.16 -2.64 0.00 0.00 1.01 0.00 0.00 42.92 41.12 1r21 s ASP 16 CO 0.04 -0.43 0.00 0.61 0.21 0.00 0.00 175.17 175.60 1r21 n GLY 17 N 0.90 4.43 3.78 0.21 0.00 -1.22 -4.65 105.19 108.64 1r21 n GLY 17 Ca -0.00 -2.14 -0.34 0.00 0.00 0.00 0.00 46.02 43.54 1r21 n GLY 17 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1r21 s PRO 18 N -1.78 3.32 0.48 1.61 0.04 -1.22 -4.72 135.00 132.73 1r21 s PRO 18 Ca 0.00 1.43 0.04 0.00 0.04 0.00 0.00 61.00 62.51 1r21 s PRO 18 Cb 0.00 -2.02 0.02 0.00 0.04 0.00 0.00 34.50 32.54 1r21 s PRO 18 CO 0.00 -0.84 0.67 -1.01 0.04 0.00 0.00 177.00 175.86 1r21 s HIS 19 N -2.08 2.85 -0.32 0.56 3.76 -1.26 -2.14 115.29 116.66 1r21 s HIS 19 Ca 0.68 -0.19 -0.02 0.00 -0.15 0.00 0.00 55.06 55.38 1r21 s HIS 19 Cb -0.20 -2.56 0.11 0.00 1.11 0.00 0.00 32.58 31.05 1r21 s HIS 19 CO 0.31 -0.64 0.15 0.12 -0.85 0.00 0.00 174.74 173.83 1r21 s PHE 20 N -2.56 0.80 0.47 1.40 5.36 0.12 -4.92 117.98 118.65 1r21 s PHE 20 Ca 0.56 -1.33 -0.23 0.00 -0.96 0.00 0.00 56.93 54.96 1r21 s PHE 20 Cb -0.10 -1.13 -0.08 0.00 -0.34 0.00 0.00 43.02 41.37 1r21 s PHE 20 CO 0.36 -0.84 1.12 -2.30 -1.46 0.00 0.00 175.22 172.10 1r21 n PRO 21 N 4.76 1.47 -3.99 10.12 -0.02 -1.26 -2.74 135.00 143.34 1r21 n PRO 21 Ca 0.00 0.53 -0.35 0.00 -2.02 0.00 0.00 63.50 61.67 1r21 n PRO 21 Cb 0.40 -2.24 -0.14 0.00 -0.02 0.00 0.00 33.50 31.51 1r21 n PRO 21 CO 0.00 0.00 0.00 -1.17 1.98 0.00 0.00 175.50 176.31 1r21 s LEU 22 N -1.54 3.01 0.00 2.45 2.96 -1.25 -4.91 118.68 119.40 1r21 s LEU 22 Ca 0.66 -0.33 0.00 0.00 -0.22 0.00 0.00 54.13 54.24 1r21 s LEU 22 Cb -0.49 -1.77 0.00 0.00 0.50 0.00 0.00 46.19 44.43 1r21 s LEU 22 CO 0.54 0.01 0.00 -1.20 -1.32 0.00 0.00 176.35 174.38 1r21 n SER 23 N 4.60 3.32 -4.75 3.68 7.64 -1.26 -4.89 113.62 121.96 1r21 n SER 23 Ca -0.18 0.00 -0.40 0.00 1.01 0.00 0.00 58.87 59.30 1r21 n SER 23 Cb 0.51 0.05 -0.05 0.00 -1.01 0.00 0.00 64.21 63.71 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 -4.46 4.61 0.31 -3.43 2.01 -1.26 -4.92 118.68 111.54 1r21 s LEU 24 Ca 0.00 2.04 0.25 0.00 0.01 0.00 0.00 54.13 56.43 1r21 s LEU 24 Cb 0.00 -3.61 1.05 0.00 0.01 0.00 0.00 46.19 43.64 1r21 s LEU 24 CO 0.00 0.04 1.76 0.77 1.01 0.00 0.00 176.35 179.93 1r21 h SER 25 N 4.20 0.00 -3.16 2.29 4.64 -1.96 -3.41 113.55 116.15 1r21 h SER 25 Ca -0.45 0.00 -0.66 0.00 -0.47 0.00 0.00 61.79 60.21 1r21 h SER 25 Cb 1.20 0.00 -0.34 0.00 -0.31 0.00 0.00 62.40 62.95 1r21 h SER 25 CO 0.68 0.00 -0.86 0.42 -0.87 0.00 0.00 176.83 176.20 1r21 s THR 26 N -3.38 1.98 -0.22 2.95 -4.23 -1.26 -1.55 115.64 109.93 1r21 s THR 26 Ca 0.04 -0.92 -0.06 0.00 -1.18 0.00 0.00 61.69 59.56 1r21 s THR 26 Cb 0.09 -1.77 -0.03 0.00 1.34 0.00 0.00 72.50 72.13 1r21 s THR 26 CO 0.41 0.53 0.04 0.00 -0.54 0.00 0.00 174.62 175.07 1r21 s LEU 28 N 1.17 2.58 -0.04 0.00 2.96 -1.26 0.88 118.68 124.97 1r21 s LEU 28 Ca 0.04 -0.37 0.03 0.00 -0.22 0.00 0.00 54.13 53.61 1r21 s LEU 28 Cb -0.14 -1.51 -0.03 0.00 0.50 0.00 0.00 46.19 45.01 1r21 s LEU 28 CO 0.03 0.29 -0.13 -0.36 -1.32 0.00 0.00 176.35 174.85 1r21 s PHE 29 N -0.84 2.75 0.00 5.38 0.40 0.13 0.30 117.98 126.10 1r21 s PHE 29 Ca 0.13 -0.12 0.00 0.00 -0.60 0.00 0.00 56.93 56.34 1r21 s PHE 29 Cb -0.10 -1.63 0.00 0.00 0.51 0.00 0.00 43.02 41.79 1r21 s PHE 29 CO 0.03 0.23 0.00 0.41 0.70 0.00 0.00 175.22 176.59 1r21 n GLY 30 N 2.19 2.17 0.27 4.36 0.00 -1.15 -1.70 105.19 111.33 1r21 n GLY 30 Ca -0.17 -1.58 -0.02 0.00 0.00 0.00 0.00 46.02 44.25 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 0.62 -6.19 1.61 3.08 -1.59 -1.67 114.38 110.24 1r21 h ARG 31 Ca 0.00 -0.17 -0.64 0.00 0.07 0.00 0.00 59.98 59.24 1r21 h ARG 31 Cb 0.00 -0.07 0.11 0.00 0.08 0.00 0.00 29.97 30.09 1r21 h ARG 31 CO 0.00 0.68 -0.28 0.41 -1.07 0.00 0.00 179.97 179.71 1r21 n GLY 32 N -0.68 -1.20 0.22 0.04 0.00 -1.26 -4.72 105.19 97.59 1r21 n GLY 32 Ca 0.02 0.32 -0.00 0.00 0.00 0.00 0.00 46.02 46.36 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 1.36 1.24 0.00 -0.61 2.10 -1.96 -1.97 117.51 117.66 1r21 h ILE 33 Ca -0.33 -1.13 0.00 0.00 1.08 0.00 0.00 64.86 64.49 1r21 h ILE 33 Cb 1.40 1.39 0.00 0.00 -1.09 0.00 0.00 36.82 38.52 1r21 h ILE 33 CO 0.58 0.35 0.00 1.05 -1.08 0.00 0.00 178.15 179.05 1r21 h GLU 34 N 0.26 0.00 -6.51 2.19 4.11 -1.95 -3.43 114.58 109.25 1r21 h GLU 34 Ca 0.04 0.00 -0.53 0.00 0.07 0.00 0.00 59.36 58.94 1r21 h GLU 34 Cb 0.58 0.00 0.03 0.00 0.50 0.00 0.00 28.75 29.86 1r21 h GLU 34 CO 0.04 0.00 0.97 0.00 0.07 0.00 0.00 179.01 180.09 1r21 h ASP 36 N 7.82 1.03 -3.38 0.00 3.32 -1.66 -3.22 116.42 120.33 1r21 h ASP 36 Ca -0.43 -0.20 -0.74 0.00 0.02 0.00 0.00 57.03 55.69 1r21 h ASP 36 Cb 1.20 -0.27 -0.33 0.00 0.22 0.00 0.00 39.33 40.15 1r21 h ASP 36 CO 0.93 0.97 0.10 -0.38 -1.72 0.00 0.00 179.24 179.13 1r21 n ILE 37 N -4.25 3.55 -2.06 0.35 2.08 0.15 -4.93 119.36 114.25 1r21 n ILE 37 Ca 0.06 -5.21 -0.42 0.00 0.56 0.00 0.00 62.75 57.73 1r21 n ILE 37 Cb 0.24 -2.44 -0.03 0.00 -0.75 0.00 0.00 39.64 36.65 1r21 n ILE 37 CO 0.00 0.00 0.00 -0.60 0.56 0.00 0.00 176.55 176.51 1r21 s ARG 38 N -1.38 4.25 -0.09 0.38 3.52 -1.22 -2.91 118.95 121.50 1r21 s ARG 38 Ca 0.29 2.19 0.04 0.00 -0.13 0.00 0.00 55.73 58.12 1r21 s ARG 38 Cb -0.08 -3.42 0.00 0.00 -1.56 0.00 0.00 34.95 29.90 1r21 s ARG 38 CO -0.11 -0.60 -0.22 0.42 -0.81 0.00 0.00 175.30 173.98 1r21 s ILE 39 N 1.90 1.89 -0.99 4.11 1.01 -0.63 -4.91 121.20 123.58 1r21 s ILE 39 Ca 0.68 -0.92 -0.09 0.00 0.00 0.00 0.00 60.65 60.32 1r21 s ILE 39 Cb -0.38 -1.64 0.25 0.00 0.01 0.00 0.00 42.46 40.70 1r21 s ILE 39 CO 0.30 0.52 0.96 -1.10 0.00 0.00 0.00 174.94 175.62 1r21 s GLN 40 N 0.37 3.87 -0.24 2.79 -1.52 -1.26 -3.12 119.66 120.55 1r21 s GLN 40 Ca -0.17 -3.01 -0.05 0.00 -1.95 0.00 0.00 55.36 50.18 1r21 s GLN 40 Cb -0.17 -4.42 0.13 0.00 -0.22 0.00 0.00 33.01 28.32 1r21 s GLN 40 CO 0.08 -1.25 0.46 -0.51 -0.25 0.00 0.00 175.29 173.81 1r21 s LEU 41 N -0.86 -0.81 0.42 2.90 1.43 -1.26 -5.04 118.68 115.46 1r21 s LEU 41 Ca 0.26 0.76 0.18 0.00 -1.03 0.00 0.00 54.13 54.30 1r21 s LEU 41 Cb -0.10 1.49 1.08 0.00 0.03 0.00 0.00 46.19 48.70 1r21 s LEU 41 CO -0.09 -0.26 1.85 -0.65 0.23 0.00 0.00 176.35 177.43 1r21 h PRO 42 N 8.13 0.40 -0.12 1.29 0.11 -2.02 0.57 132.00 140.35 1r21 h PRO 42 Ca -0.18 -0.02 -0.05 0.00 0.11 0.00 0.00 66.00 65.86 1r21 h PRO 42 Cb 1.13 -0.09 -0.01 0.00 0.11 0.00 0.00 31.00 32.14 1r21 h PRO 42 CO 0.19 0.26 -0.13 -0.39 -0.21 0.00 0.00 178.00 177.73 1r21 h VAL 43 N 0.41 1.16 -4.14 3.15 -1.51 -2.00 -3.43 116.25 109.89 1r21 h VAL 43 Ca 0.48 -0.73 -0.48 0.00 -1.23 0.00 0.00 66.70 64.74 1r21 h VAL 43 Cb 1.19 1.22 0.02 0.00 -2.13 0.00 0.00 31.29 31.59 1r21 h VAL 43 CO -0.18 0.22 0.34 -0.69 -1.23 0.00 0.00 177.57 176.03 1r21 s VAL 44 N -4.73 4.61 0.21 7.19 1.01 0.19 -5.01 120.40 123.87 1r21 s VAL 44 Ca -0.05 1.04 0.04 0.00 0.00 0.00 0.00 61.98 63.01 1r21 s VAL 44 Cb 0.16 -3.75 -0.03 0.00 0.00 0.00 0.00 36.38 32.75 1r21 s VAL 44 CO 0.72 -0.76 0.33 -0.44 0.00 0.00 0.00 175.10 174.95 1r21 s SER 45 N -3.33 6.30 0.31 3.32 0.01 -1.26 -4.72 113.70 114.34 1r21 s SER 45 Ca 0.57 0.10 -0.01 0.00 1.31 0.00 0.00 55.95 57.91 1r21 s SER 45 Cb -0.10 -1.87 0.49 0.00 0.21 0.00 0.00 66.02 64.75 1r21 s SER 45 CO 0.36 -0.03 1.98 0.11 0.41 0.00 0.00 173.24 176.07 1r21 h LYS 46 N 1.52 1.03 -1.63 12.44 1.57 -1.89 -2.25 116.57 127.37 1r21 h LYS 46 Ca -0.51 -0.06 -0.63 0.00 -1.87 0.00 0.00 60.65 57.58 1r21 h LYS 46 Cb 1.22 -0.23 -0.39 0.00 0.08 0.00 0.00 32.23 32.91 1r21 h LYS 46 CO 0.64 0.68 -0.36 1.04 -0.57 0.00 0.00 179.45 180.88 1r21 n GLN 47 N -4.42 3.29 0.09 3.15 3.00 -1.24 -3.61 117.38 117.65 1r21 n GLN 47 Ca 0.09 -4.31 -0.13 0.00 -0.01 0.00 0.00 57.00 52.63 1r21 n GLN 47 Cb 0.03 -2.25 -0.08 0.00 0.00 0.00 0.00 30.24 27.94 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 2.68 -0.16 -3.23 1.08 2.76 -0.69 -3.38 115.15 114.21 1r21 h HIS 48 Ca 0.35 -0.00 -0.04 0.00 -2.20 0.00 0.00 60.37 58.48 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 0.90 -0.02 0.01 0.00 -1.30 0.00 0.00 177.93 177.52 1r21 s LYS 50 N -3.66 -0.03 -0.34 0.00 2.20 -0.46 0.21 119.74 117.65 1r21 s LYS 50 Ca 0.02 0.19 -0.11 0.00 -0.36 0.00 0.00 55.97 55.71 1r21 s LYS 50 Cb 0.01 -0.24 0.00 0.00 -1.51 0.00 0.00 37.83 36.09 1r21 s LYS 50 CO -0.11 -0.16 0.18 0.42 -0.36 0.00 0.00 175.35 175.32 1r21 s ILE 51 N 1.05 4.68 -0.24 5.43 1.01 0.26 0.34 121.20 133.73 1r21 s ILE 51 Ca -0.09 -0.55 -0.10 0.00 0.00 0.00 0.00 60.65 59.91 1r21 s ILE 51 Cb -0.13 -3.47 -0.05 0.00 0.01 0.00 0.00 42.46 38.83 1r21 s ILE 51 CO -0.03 -0.05 0.14 -0.70 0.00 0.00 0.00 174.94 174.30 1r21 s GLU 52 N 1.61 4.03 0.01 2.79 2.12 0.72 0.07 118.70 130.05 1r21 s GLU 52 Ca 0.04 -0.29 -0.21 0.00 0.36 0.00 0.00 54.97 54.87 1r21 s GLU 52 Cb -0.18 -3.49 -0.06 0.00 0.26 0.00 0.00 34.13 30.66 1r21 s GLU 52 CO 0.07 0.06 0.60 -1.50 -0.54 0.00 0.00 175.26 173.95 1r21 s ILE 53 N 1.04 4.88 0.47 -3.70 1.10 -0.60 0.13 121.20 124.53 1r21 s ILE 53 Ca 0.07 1.26 0.03 0.00 -0.51 0.00 0.00 60.65 61.50 1r21 s ILE 53 Cb -0.14 -3.94 0.03 0.00 0.15 0.00 0.00 42.46 38.57 1r21 s ILE 53 CO 0.04 0.43 0.28 1.41 -2.11 0.00 0.00 174.94 174.99 1r21 n HIS 54 N 2.59 -0.30 -0.28 3.50 8.25 0.52 -4.91 115.22 124.59 1r21 n HIS 54 Ca -0.07 -2.08 0.02 0.00 -0.26 0.00 0.00 57.72 55.33 1r21 n HIS 54 Cb 0.51 -0.37 0.07 0.00 1.12 0.00 0.00 29.99 31.32 1r21 n HIS 54 CO 0.00 0.00 0.00 -1.91 0.64 0.00 0.00 176.34 175.07 1r21 n GLU 55 N -1.51 -0.12 -0.90 -0.41 4.07 -1.26 -3.07 120.64 117.44 1r21 n GLU 55 Ca -0.06 1.17 0.00 0.00 -0.06 0.00 0.00 57.16 58.21 1r21 n GLU 55 Cb 0.55 -1.74 -0.00 0.00 -0.06 0.00 0.00 31.44 30.19 1r21 n GLU 55 CO 0.00 0.00 0.00 1.04 -0.06 0.00 0.00 177.13 178.11 1r21 n GLN 56 N -5.18 0.00 -4.03 5.31 6.02 -1.26 -5.12 117.38 113.13 1r21 n GLN 56 Ca 0.10 -1.15 -0.08 0.00 -0.01 0.00 0.00 57.00 55.86 1r21 n GLN 56 Cb 0.34 -0.09 -0.10 0.00 1.02 0.00 0.00 30.24 31.41 1r21 n GLN 56 CO 0.00 0.00 0.00 -2.00 -1.01 0.00 0.00 177.06 174.05 1r21 s GLU 57 N 0.00 0.52 -0.10 -1.09 2.12 -1.17 -5.06 118.70 113.91 1r21 s GLU 57 Ca 0.11 -0.96 -0.02 0.00 0.36 0.00 0.00 54.97 54.46 1r21 s GLU 57 Cb 0.12 0.19 -0.03 0.00 0.26 0.00 0.00 34.13 34.67 1r21 s GLU 57 CO -0.05 -0.10 -0.04 0.00 -0.54 0.00 0.00 175.26 174.53 1r21 s ALA 58 N -2.98 3.08 -0.07 6.30 0.00 -1.23 0.20 121.76 127.06 1r21 s ALA 58 Ca -0.02 -0.84 0.03 0.00 0.00 0.00 0.00 51.96 51.13 1r21 s ALA 58 Cb 0.01 -1.42 0.01 0.00 0.00 0.00 0.00 23.12 21.72 1r21 s ALA 58 CO -0.06 0.45 -0.17 0.42 0.00 0.00 0.00 175.76 176.40 1r21 s ILE 59 N -0.42 1.49 0.22 0.00 -1.09 0.36 -2.51 121.20 119.24 1r21 s ILE 59 Ca 0.07 -0.69 -0.20 0.00 -2.23 0.00 0.00 60.65 57.60 1r21 s ILE 59 Cb -0.12 -1.31 -0.08 0.00 -1.58 0.00 0.00 42.46 39.36 1r21 s ILE 59 CO 0.02 0.43 0.73 -0.22 -1.23 0.00 0.00 174.94 174.67 1r21 s LEU 60 N 0.48 4.36 -0.47 2.97 2.96 -1.07 0.26 118.68 128.17 1r21 s LEU 60 Ca -0.15 1.44 0.04 0.00 -0.22 0.00 0.00 54.13 55.24 1r21 s LEU 60 Cb -0.16 -3.57 0.17 0.00 0.50 0.00 0.00 46.19 43.13 1r21 s LEU 60 CO 0.05 0.04 0.38 1.41 -1.32 0.00 0.00 176.35 176.91 1r21 n HIS 61 N 0.78 -0.12 -2.47 5.38 8.25 1.04 -3.03 115.22 125.07 1r21 n HIS 61 Ca -0.02 -3.50 -0.42 0.00 -0.26 0.00 0.00 57.72 53.51 1r21 n HIS 61 Cb 0.51 0.08 -0.03 0.00 1.12 0.00 0.00 29.99 31.67 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 -0.27 7.13 -0.15 0.41 3.84 -1.26 -1.36 114.94 123.28 1r21 s ASN 62 Ca 0.32 1.96 0.06 0.00 0.21 0.00 0.00 52.86 55.41 1r21 s ASN 62 Cb 0.03 -2.58 -0.13 0.00 -0.55 0.00 0.00 41.25 38.02 1r21 s ASN 62 CO -0.19 -0.43 -0.05 0.49 -2.79 0.00 0.00 177.10 174.12 1r21 n PHE 63 N 3.88 0.00 -1.75 0.43 3.01 -1.16 -4.32 117.46 117.55 1r21 n PHE 63 Ca 0.08 0.00 -0.41 0.00 1.01 0.00 0.00 57.45 58.13 1r21 n PHE 63 Cb 0.47 -0.64 0.00 0.00 -0.01 0.00 0.00 39.48 39.30 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 -2.74 3.45 -0.04 4.37 2.88 -1.17 -4.95 113.62 115.42 1r21 n SER 64 Ca -0.25 1.21 -0.10 0.00 -1.33 0.00 0.00 58.87 58.40 1r21 n SER 64 Cb 0.86 -1.58 -0.03 0.00 -0.75 0.00 0.00 64.21 62.71 1r21 n SER 64 CO 0.00 0.00 0.00 -0.24 -1.23 0.00 0.00 175.04 173.57 1r21 n SER 65 N 0.45 1.19 -0.05 -3.46 2.88 -1.26 -4.17 113.62 109.20 1r21 n SER 65 Ca 0.03 0.19 -0.06 0.00 -1.33 0.00 0.00 58.87 57.70 1r21 n SER 65 Cb 0.38 -0.45 0.13 0.00 -0.75 0.00 0.00 64.21 63.52 1r21 n SER 65 CO 0.00 0.00 0.00 0.71 -1.23 0.00 0.00 175.04 174.52 1r21 h THR 66 N -0.47 1.27 -2.76 2.46 1.35 -2.00 -3.32 112.91 109.44 1r21 h THR 66 Ca -0.18 -1.32 -0.61 0.00 -0.55 0.00 0.00 66.41 63.75 1r21 h THR 66 Cb 0.92 1.27 -0.42 0.00 -1.73 0.00 0.00 68.15 68.19 1r21 h THR 66 CO -0.11 0.43 -0.59 0.59 -0.25 0.00 0.00 175.52 175.59 1r21 n ASN 67 N -4.11 3.20 -4.79 5.36 3.02 -1.26 -5.10 115.26 111.58 1r21 n ASN 67 Ca -0.00 -3.28 -0.35 0.00 -0.03 0.00 0.00 54.58 50.92 1r21 n ASN 67 Cb 0.42 -0.72 -0.03 0.00 -0.61 0.00 0.00 39.78 38.84 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 -1.79 3.90 0.76 3.52 0.04 -1.25 -4.61 135.00 135.56 1r21 s PRO 68 Ca 0.30 1.44 -0.11 0.00 0.04 0.00 0.00 61.00 62.68 1r21 s PRO 68 Cb 0.03 -2.26 0.05 0.00 0.04 0.00 0.00 34.50 32.36 1r21 s PRO 68 CO -0.12 -0.36 1.08 0.99 0.04 0.00 0.00 177.00 178.64 1r21 s THR 69 N -1.84 3.50 0.03 1.26 2.01 -1.26 -4.77 115.64 114.56 1r21 s THR 69 Ca 0.64 0.49 0.06 0.00 0.31 0.00 0.00 61.69 63.19 1r21 s THR 69 Cb -0.19 -3.08 -0.02 0.00 0.01 0.00 0.00 72.50 69.22 1r21 s THR 69 CO 0.23 -0.64 -0.18 -1.10 -0.69 0.00 0.00 174.62 172.25 1r21 s GLN 70 N -4.97 1.27 -0.06 4.92 -0.21 0.96 -2.25 119.66 119.32 1r21 s GLN 70 Ca 0.60 -0.80 0.04 0.00 0.02 0.00 0.00 55.36 55.22 1r21 s GLN 70 Cb -0.16 -1.31 0.00 0.00 1.00 0.00 0.00 33.01 32.54 1r21 s GLN 70 CO 0.56 0.34 -0.17 0.08 -2.12 0.00 0.00 175.29 173.97 1r21 s VAL 71 N -0.71 1.48 -0.41 1.09 1.01 0.52 0.26 120.40 123.64 1r21 s VAL 71 Ca 0.06 -0.72 0.00 0.00 0.00 0.00 0.00 61.98 61.32 1r21 s VAL 71 Cb -0.08 -1.29 0.00 0.00 0.00 0.00 0.00 36.38 35.01 1r21 s VAL 71 CO 0.01 0.43 0.00 0.59 0.00 0.00 0.00 175.10 176.13 1r21 n ASN 72 N 3.37 -1.91 0.00 3.32 3.02 -0.56 0.23 115.26 122.72 1r21 n ASN 72 Ca -0.19 0.33 0.00 0.00 -0.03 0.00 0.00 54.58 54.69 1r21 n ASN 72 Cb 0.53 -1.78 0.00 0.00 -0.61 0.00 0.00 39.78 37.91 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 -0.51 0.51 3.30 7.41 0.00 -1.26 -5.06 105.19 109.58 1r21 n GLY 73 Ca -0.05 -0.88 -0.29 0.00 0.00 0.00 0.00 46.02 44.79 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 -2.82 2.92 0.46 1.61 0.15 0.62 -5.12 113.70 111.52 1r21 s SER 74 Ca 0.00 -0.50 -0.22 0.00 0.70 0.00 0.00 55.95 55.93 1r21 s SER 74 Cb 0.00 -0.30 -0.08 0.00 -1.71 0.00 0.00 66.02 63.93 1r21 s SER 74 CO 0.00 0.27 1.09 -0.69 1.20 0.00 0.00 173.24 175.11 1r21 s VAL 75 N -0.68 3.51 -0.26 4.45 1.01 -1.26 -0.35 120.40 126.81 1r21 s VAL 75 Ca 0.10 1.04 -0.02 0.00 0.00 0.00 0.00 61.98 63.10 1r21 s VAL 75 Cb -0.10 -3.48 0.03 0.00 0.00 0.00 0.00 36.38 32.83 1r21 s VAL 75 CO 0.00 -0.10 -0.03 -0.63 0.00 0.00 0.00 175.10 174.34 1r21 s ILE 76 N -1.75 3.03 -1.16 2.22 1.01 -0.95 -4.85 121.20 118.74 1r21 s ILE 76 Ca 0.65 -1.06 0.23 0.00 0.00 0.00 0.00 60.65 60.46 1r21 s ILE 76 Cb -0.22 -2.58 -0.10 0.00 0.01 0.00 0.00 42.46 39.56 1r21 s ILE 76 CO 0.27 0.12 1.12 0.47 0.00 0.00 0.00 174.94 176.92 1r21 n ASP 77 N 4.68 0.96 -3.65 3.58 8.00 -1.26 -4.43 116.55 124.43 1r21 n ASP 77 Ca -0.15 -0.82 -0.02 0.00 0.71 0.00 0.00 54.79 54.50 1r21 n ASP 77 Cb 0.46 0.66 -0.01 0.00 -0.02 0.00 0.00 41.12 42.21 1r21 n ASP 77 CO 0.00 0.00 0.00 -1.83 -0.39 0.00 0.00 177.20 174.98 1r21 s GLU 78 N -2.91 1.08 0.31 -1.24 -1.05 -1.26 -5.05 118.70 108.57 1r21 s GLU 78 Ca 0.11 -0.62 -0.29 0.00 -0.15 0.00 0.00 54.97 54.03 1r21 s GLU 78 Cb 0.17 0.35 -0.13 0.00 -0.44 0.00 0.00 34.13 34.08 1r21 s GLU 78 CO 0.76 -0.50 1.24 -2.30 0.95 0.00 0.00 175.26 175.41 1r21 n PRO 79 N -0.53 1.90 -4.12 -4.83 -0.02 -1.26 -4.68 135.00 121.47 1r21 n PRO 79 Ca -0.06 0.67 -0.08 0.00 -2.02 0.00 0.00 63.50 62.01 1r21 n PRO 79 Cb 0.61 -2.21 -0.10 0.00 -0.02 0.00 0.00 33.50 31.78 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 -0.91 0.35 0.16 -1.45 -7.23 -1.17 -4.99 120.40 105.16 1r21 s VAL 80 Ca 0.58 -1.85 -0.31 0.00 -1.81 0.00 0.00 61.98 58.60 1r21 s VAL 80 Cb -0.62 -1.60 -0.09 0.00 0.56 0.00 0.00 36.38 34.64 1r21 s VAL 80 CO 0.60 -0.93 1.38 -0.60 -0.31 0.00 0.00 175.10 175.23 1r21 s ARG 81 N -3.90 4.33 -0.20 4.82 3.52 -1.26 -2.58 118.95 123.67 1r21 s ARG 81 Ca 0.09 2.11 -0.02 0.00 -0.13 0.00 0.00 55.73 57.79 1r21 s ARG 81 Cb 0.07 -3.21 -0.00 0.00 -1.56 0.00 0.00 34.95 30.25 1r21 s ARG 81 CO -0.08 -0.39 -0.09 -1.17 -0.81 0.00 0.00 175.30 172.76 1r21 s LEU 82 N 0.55 2.67 0.57 -0.88 2.96 -1.04 -4.85 118.68 118.65 1r21 s LEU 82 Ca 0.62 -0.45 0.07 0.00 -0.22 0.00 0.00 54.13 54.15 1r21 s LEU 82 Cb -0.38 -1.65 0.07 0.00 0.50 0.00 0.00 46.19 44.72 1r21 s LEU 82 CO 0.34 0.01 0.59 -1.59 -1.32 0.00 0.00 176.35 174.38 1r21 s LYS 83 N 1.29 2.26 0.27 1.98 -2.85 -1.26 -3.51 119.74 117.91 1r21 s LYS 83 Ca 0.04 -1.88 -0.29 0.00 -1.00 0.00 0.00 55.97 52.83 1r21 s LYS 83 Cb -0.14 -2.33 -0.09 0.00 -2.06 0.00 0.00 37.83 33.20 1r21 s LYS 83 CO -0.05 -0.76 1.01 -1.58 0.10 0.00 0.00 175.35 174.07 1r21 s HIS 84 N -2.74 3.79 0.00 1.78 5.65 -1.26 -3.39 115.29 119.11 1r21 s HIS 84 Ca 0.46 1.82 0.00 0.00 0.25 0.00 0.00 55.06 57.59 1r21 s HIS 84 Cb -0.04 -3.10 0.00 0.00 -1.18 0.00 0.00 32.58 28.26 1r21 s HIS 84 CO 0.29 0.02 0.00 0.41 -0.65 0.00 0.00 174.74 174.81 1r21 n GLY 85 N 1.28 1.09 3.84 1.59 0.00 -1.11 -5.01 105.19 106.88 1r21 n GLY 85 Ca -0.01 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.69 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 -2.92 6.57 -0.06 1.61 2.15 -1.22 -4.96 116.67 117.85 1r21 s ASP 86 Ca 0.00 1.56 0.06 0.00 0.43 0.00 0.00 52.55 54.61 1r21 s ASP 86 Cb 0.00 -2.51 -0.01 0.00 -0.30 0.00 0.00 42.92 40.10 1r21 s ASP 86 CO 0.00 -0.62 -0.25 0.54 -0.17 0.00 0.00 175.17 174.67 1r21 s VAL 87 N -2.66 2.09 -0.14 1.11 0.11 -1.26 -3.14 120.40 116.49 1r21 s VAL 87 Ca 0.59 -1.06 -0.03 0.00 -2.93 0.00 0.00 61.98 58.54 1r21 s VAL 87 Cb -0.10 -1.75 -0.03 0.00 -1.53 0.00 0.00 36.38 32.97 1r21 s VAL 87 CO 0.33 0.57 -0.03 -0.63 -3.33 0.00 0.00 175.10 172.02 1r21 s ILE 88 N -0.20 4.02 -0.09 7.04 1.01 0.27 -1.50 121.20 131.75 1r21 s ILE 88 Ca -0.02 -0.32 0.03 0.00 0.00 0.00 0.00 60.65 60.33 1r21 s ILE 88 Cb -0.13 -2.74 0.01 0.00 0.01 0.00 0.00 42.46 39.60 1r21 s ILE 88 CO 0.03 0.52 -0.18 -0.89 0.00 0.00 0.00 174.94 174.41 1r21 s THR 89 N 0.08 1.64 0.00 2.92 2.01 0.72 0.12 115.64 123.13 1r21 s THR 89 Ca 0.00 -0.77 0.00 0.00 0.31 0.00 0.00 61.69 61.23 1r21 s THR 89 Cb -0.13 -1.45 0.00 0.00 0.01 0.00 0.00 72.50 70.92 1r21 s THR 89 CO 0.02 0.47 0.00 -0.38 -0.69 0.00 0.00 174.62 174.04 1r21 n ILE 90 N 3.72 0.00 -0.15 1.82 5.41 0.62 0.32 119.36 131.10 1r21 n ILE 90 Ca -0.21 0.00 -0.09 0.00 1.00 0.00 0.00 62.75 63.46 1r21 n ILE 90 Cb 0.52 -0.23 0.00 0.00 -0.71 0.00 0.00 39.64 39.22 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 1.20 0.00 1.39 2.04 -1.92 -3.39 117.51 116.83 1r21 h ILE 91 Ca 0.00 -0.62 0.00 0.00 1.00 0.00 0.00 64.86 65.24 1r21 h ILE 91 Cb 0.00 0.79 0.00 0.00 -0.74 0.00 0.00 36.82 36.87 1r21 h ILE 91 CO 0.00 0.23 0.00 0.47 0.00 0.00 0.00 178.15 178.85 1r21 n ASP 92 N -4.61 0.05 -4.34 1.72 8.00 -1.26 -5.10 116.55 111.01 1r21 n ASP 92 Ca 0.01 -1.01 -0.20 0.00 0.71 0.00 0.00 54.79 54.30 1r21 n ASP 92 Cb 0.15 0.00 -0.10 0.00 -0.02 0.00 0.00 41.12 41.14 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 -0.01 1.32 0.02 -1.24 0.52 -1.26 -5.01 118.95 113.29 1r21 s ARG 93 Ca 0.00 -1.52 0.05 0.00 -0.52 0.00 0.00 55.73 53.74 1r21 s ARG 93 Cb 0.00 -1.21 -0.02 0.00 0.52 0.00 0.00 34.95 34.24 1r21 s ARG 93 CO 0.00 0.22 -0.16 0.45 0.02 0.00 0.00 175.30 175.83 1r21 s SER 94 N -3.08 1.88 0.02 0.23 0.15 -1.26 -0.28 113.70 111.36 1r21 s SER 94 Ca 0.20 -0.39 0.05 0.00 0.70 0.00 0.00 55.95 56.52 1r21 s SER 94 Cb -0.03 -0.17 -0.02 0.00 -1.71 0.00 0.00 66.02 64.10 1r21 s SER 94 CO 0.07 0.13 -0.16 -0.36 1.20 0.00 0.00 173.24 174.12 1r21 s PHE 95 N -0.61 1.38 -0.00 3.44 0.40 0.33 -2.10 117.98 120.81 1r21 s PHE 95 Ca 0.05 -0.32 0.08 0.00 -0.60 0.00 0.00 56.93 56.14 1r21 s PHE 95 Cb -0.07 -0.84 -0.02 0.00 0.51 0.00 0.00 43.02 42.60 1r21 s PHE 95 CO 0.01 0.03 -0.26 1.03 0.70 0.00 0.00 175.22 176.73 1r21 s ARG 96 N -0.88 2.00 -0.29 0.44 0.52 0.46 0.97 118.95 122.17 1r21 s ARG 96 Ca 0.04 -0.95 -0.02 0.00 -0.52 0.00 0.00 55.73 54.28 1r21 s ARG 96 Cb -0.07 -1.98 0.05 0.00 0.52 0.00 0.00 34.95 33.46 1r21 s ARG 96 CO 0.01 0.54 -0.01 -0.47 0.02 0.00 0.00 175.30 175.38 1r21 s TYR 97 N -0.65 3.23 -0.15 -0.53 5.04 -1.19 0.04 117.35 123.15 1r21 s TYR 97 Ca 0.10 -1.83 0.01 0.00 -2.44 0.00 0.00 57.07 52.90 1r21 s TYR 97 Cb -0.10 -2.09 0.00 0.00 0.35 0.00 0.00 41.96 40.12 1r21 s TYR 97 CO -0.00 -0.79 -0.16 -1.21 -1.34 0.00 0.00 175.55 172.04 1r21 s GLU 98 N 1.26 3.18 -0.53 4.97 2.02 -0.83 -2.74 118.70 126.04 1r21 s GLU 98 Ca -0.05 -0.77 0.04 0.00 0.02 0.00 0.00 54.97 54.22 1r21 s GLU 98 Cb -0.19 -2.60 0.14 0.00 0.10 0.00 0.00 34.13 31.58 1r21 s GLU 98 CO -0.02 0.01 0.28 1.21 0.02 0.00 0.00 175.26 176.76 1r21 s ASN 99 N 0.83 4.22 0.00 -0.19 2.47 -1.26 -2.70 114.94 118.31 1r21 s ASN 99 Ca -0.05 -3.04 0.16 0.00 0.42 0.00 0.00 52.86 50.34 1r21 s ASN 99 Cb -0.15 -1.52 0.12 0.00 -1.45 0.00 0.00 41.25 38.25 1r21 s ASN 99 CO -0.01 -0.22 1.00 -0.62 -3.72 0.00 0.00 177.10 173.53