#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1r21 s TRP 2 N 0.00 3.53 0.60 1.12 1.48 -1.26 -5.08 118.94 119.33 1r21 s TRP 2 Ca 0.00 0.70 -0.16 0.00 -1.06 0.00 0.00 56.10 55.58 1r21 s TRP 2 Cb 0.00 -2.31 -0.03 0.00 -1.16 0.00 0.00 33.47 29.96 1r21 s TRP 2 CO 0.00 0.36 1.06 -1.25 -4.06 0.00 0.00 176.95 173.06 1r21 s PRO 3 N 0.04 3.27 0.00 3.25 0.04 -1.26 -4.96 135.00 135.37 1r21 s PRO 3 Ca 0.19 1.21 0.22 0.00 0.04 0.00 0.00 61.00 62.65 1r21 s PRO 3 Cb -0.14 -2.03 0.38 0.00 0.04 0.00 0.00 34.50 32.76 1r21 s PRO 3 CO 0.06 -0.85 1.35 0.25 0.04 0.00 0.00 177.00 177.85 1r21 n THR 4 N -2.09 0.47 -4.30 1.26 -2.24 -1.26 -4.89 114.28 101.23 1r21 n THR 4 Ca 0.09 -0.74 -0.19 0.00 -2.27 0.00 0.00 64.05 60.94 1r21 n THR 4 Cb 0.53 1.01 -0.15 0.00 -2.10 0.00 0.00 70.33 69.61 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 -1.45 0.84 0.02 -0.78 0.52 -1.26 -0.05 118.95 116.78 1r21 s ARG 5 Ca 0.36 -0.24 -0.06 0.00 -0.52 0.00 0.00 55.73 55.27 1r21 s ARG 5 Cb 0.21 -0.80 -0.00 0.00 0.52 0.00 0.00 34.95 34.88 1r21 s ARG 5 CO 0.30 0.07 0.12 1.03 0.02 0.00 0.00 175.30 176.83 1r21 s ARG 6 N 0.31 0.52 -0.09 3.54 0.52 -1.06 -3.95 118.95 118.74 1r21 s ARG 6 Ca -0.04 -0.55 0.01 0.00 -0.52 0.00 0.00 55.73 54.62 1r21 s ARG 6 Cb -0.09 0.21 -0.03 0.00 0.52 0.00 0.00 34.95 35.57 1r21 s ARG 6 CO 0.00 -0.13 -0.10 -0.51 0.02 0.00 0.00 175.30 174.58 1r21 s LEU 7 N -1.69 2.95 -0.06 2.53 1.43 -1.09 -2.74 118.68 120.00 1r21 s LEU 7 Ca -0.11 -0.15 0.06 0.00 -1.03 0.00 0.00 54.13 52.89 1r21 s LEU 7 Cb -0.05 -1.64 -0.01 0.00 0.03 0.00 0.00 46.19 44.52 1r21 s LEU 7 CO -0.01 0.29 -0.24 -0.69 0.23 0.00 0.00 176.35 175.93 1r21 s VAL 8 N -0.40 1.97 -0.26 -1.59 1.01 -0.92 -0.06 120.40 120.15 1r21 s VAL 8 Ca 0.05 -1.01 -0.08 0.00 0.00 0.00 0.00 61.98 60.94 1r21 s VAL 8 Cb -0.12 -1.67 -0.02 0.00 0.00 0.00 0.00 36.38 34.56 1r21 s VAL 8 CO 0.02 0.55 0.08 -0.89 0.00 0.00 0.00 175.10 174.86 1r21 s THR 9 N -0.09 4.31 0.05 3.92 2.01 -1.14 0.34 115.64 125.04 1r21 s THR 9 Ca -0.05 -0.27 -0.31 0.00 0.31 0.00 0.00 61.69 61.37 1r21 s THR 9 Cb -0.14 -3.07 -0.06 0.00 0.01 0.00 0.00 72.50 69.24 1r21 s THR 9 CO 0.04 0.27 1.31 -0.63 -0.69 0.00 0.00 174.62 174.92 1r21 s ILE 10 N 1.60 3.74 0.01 1.82 1.01 -1.07 0.08 121.20 128.39 1r21 s ILE 10 Ca 0.06 1.21 -0.23 0.00 0.00 0.00 0.00 60.65 61.69 1r21 s ILE 10 Cb -0.16 -3.78 -0.05 0.00 0.01 0.00 0.00 42.46 38.49 1r21 s ILE 10 CO 0.04 0.06 0.69 -0.75 0.00 0.00 0.00 174.94 174.97 1r21 s LYS 11 N 1.53 4.41 0.00 2.79 2.20 0.55 -4.22 119.74 126.99 1r21 s LYS 11 Ca 0.62 0.90 0.00 0.00 -0.36 0.00 0.00 55.97 57.13 1r21 s LYS 11 Cb -0.32 -3.36 0.00 0.00 -1.51 0.00 0.00 37.83 32.64 1r21 s LYS 11 CO 0.28 0.30 0.00 0.54 -0.36 0.00 0.00 175.35 176.11 1r21 n ARG 12 N 2.88 -1.53 -0.90 4.03 1.74 -1.26 0.12 116.66 121.73 1r21 n ARG 12 Ca -0.04 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.04 1r21 n ARG 12 Cb 0.51 -2.90 0.00 0.00 -1.02 0.00 0.00 32.46 29.05 1r21 n ARG 12 CO 0.00 0.00 0.00 0.43 -1.52 0.00 0.00 177.63 176.54 1r21 n SER 13 N -0.18 -5.21 -0.09 0.55 7.64 -1.26 -4.76 113.62 110.31 1r21 n SER 13 Ca 0.00 0.00 -0.12 0.00 1.01 0.00 0.00 58.87 59.76 1r21 n SER 13 Cb 0.17 -3.22 -0.05 0.00 -1.01 0.00 0.00 64.21 60.10 1r21 n SER 13 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1r21 n GLY 14 N 0.75 -0.76 3.19 0.23 0.00 0.31 -5.03 105.19 103.88 1r21 n GLY 14 Ca 0.00 -0.15 -0.13 0.00 0.00 0.00 0.00 46.02 45.74 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 -2.47 0.90 0.00 1.61 0.11 -1.09 -5.01 120.40 114.45 1r21 s VAL 15 Ca -0.24 -1.82 -0.30 0.00 -2.93 0.00 0.00 61.98 56.69 1r21 s VAL 15 Cb 0.05 -1.55 -0.08 0.00 -1.53 0.00 0.00 36.38 33.27 1r21 s VAL 15 CO 0.38 -0.70 1.91 1.51 -3.33 0.00 0.00 175.10 174.87 1r21 s ASP 16 N -2.78 6.44 0.45 3.54 -4.77 -1.26 -0.33 116.67 117.96 1r21 s ASP 16 Ca 0.10 2.52 0.00 0.00 -3.30 0.00 0.00 52.55 51.87 1r21 s ASP 16 Cb 0.01 -2.53 0.00 0.00 -1.09 0.00 0.00 42.92 39.31 1r21 s ASP 16 CO -0.01 -1.08 0.00 0.61 0.70 0.00 0.00 175.17 175.39 1r21 n GLY 17 N 4.52 -1.34 3.74 2.12 0.00 0.11 -4.67 105.19 109.68 1r21 n GLY 17 Ca 0.20 -1.58 -0.39 0.00 0.00 0.00 0.00 46.02 44.25 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 -0.53 1.90 -2.37 1.61 -0.02 -1.25 -4.55 135.00 129.80 1r21 n PRO 18 Ca 0.00 0.69 -0.25 0.00 -2.02 0.00 0.00 63.50 61.92 1r21 n PRO 18 Cb 0.00 -2.56 0.08 0.00 -0.02 0.00 0.00 33.50 31.01 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 -1.25 2.41 -0.36 6.00 3.76 -1.26 -2.89 115.29 121.71 1r21 s HIS 19 Ca 0.67 0.14 0.01 0.00 -0.15 0.00 0.00 55.06 55.73 1r21 s HIS 19 Cb -0.44 -3.15 0.14 0.00 1.11 0.00 0.00 32.58 30.25 1r21 s HIS 19 CO 0.53 -1.51 0.27 0.12 -0.85 0.00 0.00 174.74 173.31 1r21 s PHE 20 N -3.18 0.29 0.47 1.40 5.36 0.92 -4.92 117.98 118.31 1r21 s PHE 20 Ca 0.63 -1.26 -0.25 0.00 -0.96 0.00 0.00 56.93 55.09 1r21 s PHE 20 Cb -0.08 -0.70 -0.08 0.00 -0.34 0.00 0.00 43.02 41.81 1r21 s PHE 20 CO 0.44 -0.89 1.41 -2.30 -1.46 0.00 0.00 175.22 172.42 1r21 n PRO 21 N 4.18 2.13 -3.27 10.12 -0.02 -1.26 -2.69 135.00 144.19 1r21 n PRO 21 Ca 0.11 0.76 -0.40 0.00 -2.02 0.00 0.00 63.50 61.96 1r21 n PRO 21 Cb 0.40 -2.60 -0.08 0.00 -0.02 0.00 0.00 33.50 31.21 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 -2.73 4.07 -0.01 2.45 1.43 -1.25 -4.88 118.68 117.76 1r21 s LEU 22 Ca 0.63 0.52 0.08 0.00 -1.03 0.00 0.00 54.13 54.33 1r21 s LEU 22 Cb -0.45 -2.63 -0.11 0.00 0.03 0.00 0.00 46.19 43.04 1r21 s LEU 22 CO 0.56 -0.24 0.24 -1.20 0.23 0.00 0.00 176.35 175.94 1r21 n SER 23 N 5.29 1.97 -4.27 2.29 7.64 -1.26 -4.81 113.62 120.47 1r21 n SER 23 Ca -0.05 -0.29 -0.29 0.00 1.01 0.00 0.00 58.87 59.25 1r21 n SER 23 Cb 0.50 1.21 -0.15 0.00 -1.01 0.00 0.00 64.21 64.75 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 -3.04 2.08 0.59 -3.43 1.43 -1.26 -5.00 118.68 110.03 1r21 s LEU 24 Ca -0.00 -0.46 0.38 0.00 -1.03 0.00 0.00 54.13 53.02 1r21 s LEU 24 Cb 0.05 -1.18 1.92 0.00 0.03 0.00 0.00 46.19 47.01 1r21 s LEU 24 CO 0.33 0.27 2.16 0.77 0.23 0.00 0.00 176.35 180.10 1r21 h SER 25 N 5.37 0.00 -3.25 2.29 4.64 -1.94 -3.39 113.55 117.27 1r21 h SER 25 Ca -0.42 0.00 -0.66 0.00 -0.47 0.00 0.00 61.79 60.24 1r21 h SER 25 Cb 1.13 0.00 -0.31 0.00 -0.31 0.00 0.00 62.40 62.92 1r21 h SER 25 CO 0.46 0.00 -0.78 0.42 -0.87 0.00 0.00 176.83 176.06 1r21 s THR 26 N -3.90 2.79 -0.18 2.95 -4.23 -1.26 -0.91 115.64 110.90 1r21 s THR 26 Ca -0.02 -0.69 -0.04 0.00 -1.18 0.00 0.00 61.69 59.75 1r21 s THR 26 Cb 0.11 -2.24 -0.02 0.00 1.34 0.00 0.00 72.50 71.69 1r21 s THR 26 CO 0.44 0.47 -0.03 0.00 -0.54 0.00 0.00 174.62 174.96 1r21 s LEU 28 N 0.79 2.72 0.01 0.00 2.96 -1.26 0.42 118.68 124.32 1r21 s LEU 28 Ca -0.01 -0.21 0.03 0.00 -0.22 0.00 0.00 54.13 53.72 1r21 s LEU 28 Cb -0.14 -1.55 -0.04 0.00 0.50 0.00 0.00 46.19 44.96 1r21 s LEU 28 CO 0.02 0.34 -0.04 -0.36 -1.32 0.00 0.00 176.35 174.99 1r21 s PHE 29 N -0.67 2.97 0.00 5.38 0.40 0.35 0.74 117.98 127.14 1r21 s PHE 29 Ca 0.10 0.01 0.00 0.00 -0.60 0.00 0.00 56.93 56.44 1r21 s PHE 29 Cb -0.11 -1.63 0.00 0.00 0.51 0.00 0.00 43.02 41.79 1r21 s PHE 29 CO 0.01 0.42 0.00 0.41 0.70 0.00 0.00 175.22 176.75 1r21 n GLY 30 N 1.43 2.69 0.32 4.36 0.00 -0.93 -1.01 105.19 112.05 1r21 n GLY 30 Ca -0.15 -1.61 -0.04 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 0.97 -6.24 1.61 3.08 -1.48 -1.73 114.38 110.58 1r21 h ARG 31 Ca 0.00 -0.19 -0.66 0.00 0.07 0.00 0.00 59.98 59.20 1r21 h ARG 31 Cb 0.00 -0.15 0.09 0.00 0.08 0.00 0.00 29.97 29.99 1r21 h ARG 31 CO 0.00 0.84 0.02 0.41 -1.07 0.00 0.00 179.97 180.16 1r21 n GLY 32 N -0.84 -0.50 0.28 0.04 0.00 -1.24 -4.66 105.19 98.27 1r21 n GLY 32 Ca 0.05 0.46 -0.04 0.00 0.00 0.00 0.00 46.02 46.49 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 2.14 1.24 0.00 -0.61 2.10 -1.92 -1.45 117.51 119.01 1r21 h ILE 33 Ca -0.39 -1.01 0.00 0.00 1.08 0.00 0.00 64.86 64.54 1r21 h ILE 33 Cb 1.38 0.90 0.00 0.00 -1.09 0.00 0.00 36.82 38.00 1r21 h ILE 33 CO 0.64 0.35 0.09 -1.84 -1.08 0.00 0.00 178.15 176.31 1r21 n GLU 34 N -4.21 0.08 -2.45 2.19 0.28 -1.26 -4.55 120.64 110.72 1r21 n GLU 34 Ca 0.02 0.56 -0.42 0.00 -0.16 0.00 0.00 57.16 57.16 1r21 n GLU 34 Cb 0.30 -1.86 -0.03 0.00 1.43 0.00 0.00 31.44 31.28 1r21 n GLU 34 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 1r21 h ASP 36 N 6.64 1.09 -3.82 0.00 3.32 -1.25 -3.28 116.42 119.12 1r21 h ASP 36 Ca -0.42 -0.10 -0.73 0.00 0.02 0.00 0.00 57.03 55.80 1r21 h ASP 36 Cb 1.21 -0.28 -0.33 0.00 0.22 0.00 0.00 39.33 40.16 1r21 h ASP 36 CO 0.80 0.89 -0.11 -0.63 -1.72 0.00 0.00 179.24 178.47 1r21 s ILE 37 N -5.78 4.54 0.20 0.35 -1.09 0.23 -4.93 121.20 114.71 1r21 s ILE 37 Ca -0.12 -3.15 -0.30 0.00 -2.23 0.00 0.00 60.65 54.84 1r21 s ILE 37 Cb 0.17 -3.85 -0.08 0.00 -1.58 0.00 0.00 42.46 37.11 1r21 s ILE 37 CO 0.83 -1.00 1.26 -0.13 -1.23 0.00 0.00 174.94 174.67 1r21 s ARG 38 N -0.49 4.43 -0.12 2.79 0.52 -1.24 -2.19 118.95 122.65 1r21 s ARG 38 Ca 0.21 1.98 0.03 0.00 -0.52 0.00 0.00 55.73 57.43 1r21 s ARG 38 Cb -0.13 -3.21 0.00 0.00 0.52 0.00 0.00 34.95 32.13 1r21 s ARG 38 CO -0.08 -0.18 -0.21 0.42 0.02 0.00 0.00 175.30 175.27 1r21 s ILE 39 N 0.01 2.23 -1.12 1.52 1.01 -0.65 -4.88 121.20 119.32 1r21 s ILE 39 Ca 0.55 -0.94 -0.09 0.00 0.00 0.00 0.00 60.65 60.17 1r21 s ILE 39 Cb -0.35 -1.88 0.28 0.00 0.01 0.00 0.00 42.46 40.52 1r21 s ILE 39 CO 0.38 0.55 1.17 0.00 0.00 0.00 0.00 174.94 177.03 1r21 n GLN 40 N 3.74 3.63 -3.66 2.79 6.02 -1.26 -3.84 117.38 124.80 1r21 n GLN 40 Ca -0.19 -4.44 -0.07 0.00 -0.01 0.00 0.00 57.00 52.28 1r21 n GLN 40 Cb 0.52 -2.56 -0.08 0.00 1.02 0.00 0.00 30.24 29.14 1r21 n GLN 40 CO 0.00 0.00 0.00 -1.17 -1.01 0.00 0.00 177.06 174.88 1r21 s LEU 41 N -1.34 -0.77 0.50 1.08 2.96 -1.26 -5.05 118.68 114.81 1r21 s LEU 41 Ca 0.31 1.35 0.22 0.00 -0.22 0.00 0.00 54.13 55.80 1r21 s LEU 41 Cb -0.08 2.07 1.33 0.00 0.50 0.00 0.00 46.19 50.01 1r21 s LEU 41 CO -0.06 -0.23 2.07 1.55 -1.32 0.00 0.00 176.35 178.37 1r21 h PRO 42 N 7.27 0.00 -0.07 0.98 0.13 -2.02 -2.42 132.00 135.87 1r21 h PRO 42 Ca -0.29 0.00 -0.07 0.00 -0.87 0.00 0.00 66.00 64.77 1r21 h PRO 42 Cb 1.19 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.31 1r21 h PRO 42 CO 0.18 0.12 -0.29 -0.39 -0.23 0.00 0.00 178.00 177.39 1r21 h VAL 43 N 0.00 1.24 -4.25 1.56 -1.51 -1.99 -3.44 116.25 107.86 1r21 h VAL 43 Ca -0.00 -1.12 -0.50 0.00 -1.23 0.00 0.00 66.70 63.85 1r21 h VAL 43 Cb 0.26 1.51 0.07 0.00 -2.13 0.00 0.00 31.29 31.01 1r21 h VAL 43 CO 0.02 0.33 0.38 -0.69 -1.23 0.00 0.00 177.57 176.37 1r21 s VAL 44 N -4.38 3.98 0.52 7.19 1.01 -0.91 -4.98 120.40 122.82 1r21 s VAL 44 Ca -0.04 0.83 0.03 0.00 0.00 0.00 0.00 61.98 62.80 1r21 s VAL 44 Cb 0.15 -3.43 0.03 0.00 0.00 0.00 0.00 36.38 33.12 1r21 s VAL 44 CO 0.73 -0.66 0.73 -0.44 0.00 0.00 0.00 175.10 175.46 1r21 s SER 45 N -3.19 5.34 0.19 3.32 0.01 -1.26 -4.74 113.70 113.37 1r21 s SER 45 Ca 0.61 -0.15 -0.11 0.00 1.31 0.00 0.00 55.95 57.61 1r21 s SER 45 Cb -0.15 -0.76 0.12 0.00 0.21 0.00 0.00 66.02 65.44 1r21 s SER 45 CO 0.43 -1.07 1.81 0.50 0.41 0.00 0.00 173.24 175.32 1r21 h LYS 46 N 0.20 0.95 -2.10 12.44 3.64 -1.92 -2.14 116.57 127.64 1r21 h LYS 46 Ca -0.41 -0.11 -0.57 0.00 -1.27 0.00 0.00 60.65 58.29 1r21 h LYS 46 Cb 1.29 -0.19 -0.41 0.00 -0.41 0.00 0.00 32.23 32.52 1r21 h LYS 46 CO 0.50 0.71 -0.87 1.04 -2.27 0.00 0.00 179.45 178.55 1r21 n GLN 47 N -4.51 1.67 0.00 1.90 6.02 -1.25 -3.60 117.38 117.61 1r21 n GLN 47 Ca 0.05 -3.95 -0.13 0.00 -0.01 0.00 0.00 57.00 52.97 1r21 n GLN 47 Cb 0.09 -1.76 -0.09 0.00 1.02 0.00 0.00 30.24 29.50 1r21 n GLN 47 CO 0.00 0.00 0.00 1.25 -1.01 0.00 0.00 177.06 177.30 1r21 h HIS 48 N 3.88 0.01 -3.64 1.08 2.76 -1.11 -3.40 115.15 114.74 1r21 h HIS 48 Ca 0.13 -0.00 -0.09 0.00 -2.20 0.00 0.00 60.37 58.21 1r21 h HIS 48 Cb 0.77 -0.00 -0.15 0.00 1.55 0.00 0.00 27.41 29.58 1r21 h HIS 48 CO 0.56 0.31 -0.32 0.00 -1.30 0.00 0.00 177.93 177.17 1r21 s LYS 50 N -3.41 -0.01 -0.33 0.00 2.20 -0.87 0.13 119.74 117.46 1r21 s LYS 50 Ca 0.01 0.24 -0.09 0.00 -0.36 0.00 0.00 55.97 55.77 1r21 s LYS 50 Cb 0.03 -0.25 0.01 0.00 -1.51 0.00 0.00 37.83 36.11 1r21 s LYS 50 CO -0.09 -0.18 0.14 0.42 -0.36 0.00 0.00 175.35 175.29 1r21 s ILE 51 N 1.16 4.34 -0.39 5.43 1.01 0.17 0.34 121.20 133.25 1r21 s ILE 51 Ca -0.08 -0.68 -0.21 0.00 0.00 0.00 0.00 60.65 59.67 1r21 s ILE 51 Cb -0.13 -3.30 0.01 0.00 0.01 0.00 0.00 42.46 39.05 1r21 s ILE 51 CO -0.04 -0.04 0.69 -0.70 0.00 0.00 0.00 174.94 174.86 1r21 s GLU 52 N 1.55 3.56 -0.08 2.79 2.12 0.65 -1.28 118.70 128.00 1r21 s GLU 52 Ca 0.03 -0.02 -0.27 0.00 0.36 0.00 0.00 54.97 55.07 1r21 s GLU 52 Cb -0.18 -3.86 -0.02 0.00 0.26 0.00 0.00 34.13 30.33 1r21 s GLU 52 CO 0.05 -0.88 0.89 0.42 -0.54 0.00 0.00 175.26 175.20 1r21 s ILE 53 N 2.91 4.89 0.04 -3.70 1.09 -0.08 0.02 121.20 126.36 1r21 s ILE 53 Ca 0.26 1.83 0.08 0.00 -1.10 0.00 0.00 60.65 61.72 1r21 s ILE 53 Cb -0.14 -4.22 -0.03 0.00 -1.06 0.00 0.00 42.46 37.02 1r21 s ILE 53 CO 0.17 0.11 -0.21 -1.00 -0.10 0.00 0.00 174.94 173.91 1r21 s HIS 54 N 1.48 2.47 0.59 3.97 3.76 0.63 -4.83 115.29 123.35 1r21 s HIS 54 Ca 0.45 -0.32 0.04 0.00 -0.15 0.00 0.00 55.06 55.09 1r21 s HIS 54 Cb -0.19 -1.44 0.24 0.00 1.11 0.00 0.00 32.58 32.30 1r21 s HIS 54 CO 0.20 0.20 1.10 1.05 -0.85 0.00 0.00 174.74 176.43 1r21 h GLU 55 N 4.69 0.00 0.00 1.40 4.11 -2.00 -0.02 114.58 122.76 1r21 h GLU 55 Ca -0.47 0.00 -0.16 0.00 0.07 0.00 0.00 59.36 58.80 1r21 h GLU 55 Cb 1.15 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 30.37 1r21 h GLU 55 CO 0.46 0.00 -1.60 0.94 0.07 0.00 0.00 179.01 178.88 1r21 n GLN 56 N -2.43 0.76 -2.44 1.06 -0.06 -1.26 -5.11 117.38 107.90 1r21 n GLN 56 Ca -0.00 0.05 -0.05 0.00 -2.00 0.00 0.00 57.00 54.99 1r21 n GLN 56 Cb 0.86 -1.21 -0.01 0.00 -4.06 0.00 0.00 30.24 25.82 1r21 n GLN 56 CO 0.00 0.00 0.00 0.39 -0.20 0.00 0.00 177.06 177.25 1r21 n GLU 57 N -2.71 0.35 -4.99 3.69 -0.58 -0.02 -5.15 120.64 111.23 1r21 n GLU 57 Ca -0.18 -1.09 -0.32 0.00 -0.42 0.00 0.00 57.16 55.15 1r21 n GLU 57 Cb 0.71 1.14 -0.15 0.00 -0.57 0.00 0.00 31.44 32.57 1r21 n GLU 57 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1r21 s ALA 58 N -1.88 2.48 -0.08 0.62 0.00 -1.26 0.23 121.76 121.88 1r21 s ALA 58 Ca 0.10 -0.98 0.03 0.00 0.00 0.00 0.00 51.96 51.11 1r21 s ALA 58 Cb -0.01 -0.93 0.01 0.00 0.00 0.00 0.00 23.12 22.19 1r21 s ALA 58 CO 0.08 0.43 -0.16 0.42 0.00 0.00 0.00 175.76 176.53 1r21 s ILE 59 N -0.26 1.40 0.35 0.00 1.09 0.10 -2.71 121.20 121.18 1r21 s ILE 59 Ca 0.01 -0.63 -0.25 0.00 -1.10 0.00 0.00 60.65 58.68 1r21 s ILE 59 Cb -0.13 -1.25 -0.10 0.00 -1.06 0.00 0.00 42.46 39.92 1r21 s ILE 59 CO 0.03 0.41 0.96 -0.22 -0.10 0.00 0.00 174.94 176.02 1r21 s LEU 60 N 0.59 4.24 -0.46 2.97 0.20 -1.04 0.24 118.68 125.41 1r21 s LEU 60 Ca -0.16 1.83 0.04 0.00 0.69 0.00 0.00 54.13 56.54 1r21 s LEU 60 Cb -0.16 -4.14 0.18 0.00 -0.43 0.00 0.00 46.19 41.63 1r21 s LEU 60 CO 0.05 -0.18 0.38 1.41 -0.29 0.00 0.00 176.35 177.73 1r21 n HIS 61 N 0.25 -0.14 -1.98 5.38 8.25 1.04 -2.87 115.22 125.16 1r21 n HIS 61 Ca 0.03 -3.50 -0.41 0.00 -0.26 0.00 0.00 57.72 53.58 1r21 n HIS 61 Cb 0.51 0.07 -0.02 0.00 1.12 0.00 0.00 29.99 31.67 1r21 n HIS 61 CO 0.00 0.00 0.00 -0.80 0.64 0.00 0.00 176.34 176.18 1r21 s ASN 62 N -0.32 6.60 -0.05 0.41 -0.87 -1.26 -2.04 114.94 117.40 1r21 s ASN 62 Ca 0.32 2.80 0.07 0.00 -1.57 0.00 0.00 52.86 54.48 1r21 s ASN 62 Cb 0.04 -2.65 -0.10 0.00 -0.02 0.00 0.00 41.25 38.52 1r21 s ASN 62 CO -0.19 -0.69 0.07 0.49 -2.57 0.00 0.00 177.10 174.21 1r21 n PHE 63 N 1.17 0.00 -1.39 2.20 3.72 -0.91 -4.69 117.46 117.56 1r21 n PHE 63 Ca 0.02 0.00 -0.32 0.00 -0.05 0.00 0.00 57.45 57.10 1r21 n PHE 63 Cb 0.40 -0.30 0.09 0.00 -0.94 0.00 0.00 39.48 38.73 1r21 n PHE 63 CO 0.00 0.00 0.00 -1.54 -0.05 0.00 0.00 176.76 175.17 1r21 s SER 64 N -3.60 4.49 0.08 4.37 1.04 -1.19 -4.99 113.70 113.90 1r21 s SER 64 Ca -0.03 1.99 0.00 0.00 0.48 0.00 0.00 55.95 58.38 1r21 s SER 64 Cb 0.03 -2.54 0.00 0.00 0.10 0.00 0.00 66.02 63.60 1r21 s SER 64 CO 0.30 -2.05 0.00 -1.54 0.98 0.00 0.00 173.24 170.93 1r21 n SER 65 N -3.13 0.19 -0.04 7.02 3.41 -1.26 -4.62 113.62 115.19 1r21 n SER 65 Ca 0.10 0.13 -0.11 0.00 -0.26 0.00 0.00 58.87 58.73 1r21 n SER 65 Cb 0.52 0.01 -0.05 0.00 -0.26 0.00 0.00 64.21 64.43 1r21 n SER 65 CO 0.00 0.00 0.00 0.74 -0.16 0.00 0.00 175.04 175.62 1r21 h THR 66 N 0.00 1.17 -3.15 6.66 2.02 -2.01 -3.34 112.91 114.27 1r21 h THR 66 Ca 0.00 -0.54 -0.64 0.00 0.77 0.00 0.00 66.41 66.00 1r21 h THR 66 Cb 0.31 1.25 -0.40 0.00 -1.74 0.00 0.00 68.15 67.57 1r21 h THR 66 CO 0.00 0.16 -0.47 0.54 0.37 0.00 0.00 175.52 176.13 1r21 s ASN 67 N -5.58 5.09 0.45 4.18 2.20 -1.26 -5.09 114.94 114.91 1r21 s ASN 67 Ca -0.14 -3.81 -0.22 0.00 -0.94 0.00 0.00 52.86 47.75 1r21 s ASN 67 Cb 0.06 -1.70 -0.08 0.00 -2.00 0.00 0.00 41.25 37.53 1r21 s ASN 67 CO 0.70 -0.11 1.08 -2.16 -2.94 0.00 0.00 177.10 173.67 1r21 s PRO 68 N -1.41 3.92 1.10 3.55 0.04 -1.26 -4.75 135.00 136.19 1r21 s PRO 68 Ca 0.25 1.53 -0.13 0.00 0.04 0.00 0.00 61.00 62.69 1r21 s PRO 68 Cb -0.06 -2.35 0.25 0.00 0.04 0.00 0.00 34.50 32.38 1r21 s PRO 68 CO -0.15 -0.36 1.06 0.99 0.04 0.00 0.00 177.00 178.57 1r21 s THR 69 N -1.73 1.98 0.06 1.26 2.01 -1.26 -4.79 115.64 113.16 1r21 s THR 69 Ca 0.63 0.00 0.02 0.00 0.31 0.00 0.00 61.69 62.65 1r21 s THR 69 Cb -0.22 -2.29 -0.03 0.00 0.01 0.00 0.00 72.50 69.97 1r21 s THR 69 CO 0.27 0.00 -0.08 -1.10 -0.69 0.00 0.00 174.62 173.02 1r21 s GLN 70 N -4.75 0.61 -0.07 4.92 -0.21 0.26 -2.63 119.66 117.80 1r21 s GLN 70 Ca 0.67 -0.91 0.02 0.00 0.02 0.00 0.00 55.36 55.16 1r21 s GLN 70 Cb -0.21 -0.27 0.01 0.00 1.00 0.00 0.00 33.01 33.54 1r21 s GLN 70 CO 0.61 0.03 -0.13 0.08 -2.12 0.00 0.00 175.29 173.76 1r21 s VAL 71 N -1.97 1.24 -0.74 1.09 1.01 -0.78 0.04 120.40 120.28 1r21 s VAL 71 Ca -0.04 -0.54 -0.01 0.00 0.00 0.00 0.00 61.98 61.39 1r21 s VAL 71 Cb -0.06 -1.13 0.01 0.00 0.00 0.00 0.00 36.38 35.20 1r21 s VAL 71 CO -0.01 0.38 0.03 0.59 0.00 0.00 0.00 175.10 176.09 1r21 n ASN 72 N 3.82 -2.97 0.00 3.32 3.02 -0.50 0.28 115.26 122.22 1r21 n ASN 72 Ca -0.22 0.25 0.00 0.00 -0.03 0.00 0.00 54.58 54.58 1r21 n ASN 72 Cb 0.52 -2.57 0.00 0.00 -0.61 0.00 0.00 39.78 37.12 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 -0.73 0.84 3.96 7.41 0.00 -1.26 -5.04 105.19 110.36 1r21 n GLY 73 Ca -0.09 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.68 1r21 n GLY 73 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1r21 s SER 74 N -2.88 4.53 -0.10 1.61 1.04 0.79 -5.07 113.70 113.62 1r21 s SER 74 Ca 0.00 0.11 -0.01 0.00 0.48 0.00 0.00 55.95 56.54 1r21 s SER 74 Cb 0.00 -0.65 -0.03 0.00 0.10 0.00 0.00 66.02 65.45 1r21 s SER 74 CO 0.00 -1.75 -0.06 -0.69 0.98 0.00 0.00 173.24 171.72 1r21 s VAL 75 N -3.22 3.73 -0.30 5.02 1.01 -1.26 -1.88 120.40 123.51 1r21 s VAL 75 Ca 0.63 -0.45 -0.09 0.00 0.00 0.00 0.00 61.98 62.07 1r21 s VAL 75 Cb -0.08 -2.57 -0.01 0.00 0.00 0.00 0.00 36.38 33.72 1r21 s VAL 75 CO 0.45 0.56 0.14 -0.63 0.00 0.00 0.00 175.10 175.62 1r21 s ILE 76 N -0.36 4.62 -0.86 2.22 1.01 -1.08 -4.90 121.20 121.85 1r21 s ILE 76 Ca 0.05 -0.35 0.22 0.00 0.00 0.00 0.00 60.65 60.57 1r21 s ILE 76 Cb -0.12 -3.32 -0.21 0.00 0.01 0.00 0.00 42.46 38.82 1r21 s ILE 76 CO 0.02 0.11 0.92 0.47 0.00 0.00 0.00 174.94 176.46 1r21 n ASP 77 N 4.98 0.80 -3.72 3.58 8.00 -1.26 -4.54 116.55 124.40 1r21 n ASP 77 Ca -0.14 -0.74 -0.04 0.00 0.71 0.00 0.00 54.79 54.57 1r21 n ASP 77 Cb 0.50 1.02 -0.01 0.00 -0.02 0.00 0.00 41.12 42.60 1r21 n ASP 77 CO 0.00 0.00 0.00 -1.61 -0.39 0.00 0.00 177.20 175.20 1r21 s GLU 78 N -3.07 1.33 0.30 -1.24 2.02 -1.26 -5.07 118.70 111.71 1r21 s GLU 78 Ca 0.06 -0.75 -0.29 0.00 0.02 0.00 0.00 54.97 54.01 1r21 s GLU 78 Cb 0.16 0.44 -0.13 0.00 0.10 0.00 0.00 34.13 34.70 1r21 s GLU 78 CO 0.85 -0.61 1.28 -2.30 0.02 0.00 0.00 175.26 174.50 1r21 n PRO 79 N -0.49 1.97 -4.12 0.39 -0.02 -1.26 -4.72 135.00 126.75 1r21 n PRO 79 Ca -0.06 0.70 -0.08 0.00 -2.02 0.00 0.00 63.50 62.04 1r21 n PRO 79 Cb 0.60 -2.27 -0.10 0.00 -0.02 0.00 0.00 33.50 31.72 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 -0.77 0.31 0.34 -1.45 -7.23 -1.14 -5.00 120.40 105.47 1r21 s VAL 80 Ca 0.60 -1.86 -0.26 0.00 -1.81 0.00 0.00 61.98 58.65 1r21 s VAL 80 Cb -0.62 -1.66 -0.09 0.00 0.56 0.00 0.00 36.38 34.58 1r21 s VAL 80 CO 0.58 -0.87 1.03 -0.60 -0.31 0.00 0.00 175.10 174.93 1r21 s ARG 81 N -3.92 4.41 -0.12 4.82 3.52 -1.26 -2.48 118.95 123.91 1r21 s ARG 81 Ca 0.11 1.54 0.00 0.00 -0.13 0.00 0.00 55.73 57.25 1r21 s ARG 81 Cb 0.07 -2.80 -0.02 0.00 -1.56 0.00 0.00 34.95 30.65 1r21 s ARG 81 CO -0.07 0.07 -0.13 -0.51 -0.81 0.00 0.00 175.30 173.86 1r21 s LEU 82 N -2.14 2.74 0.42 -0.88 1.43 -1.10 -4.92 118.68 114.23 1r21 s LEU 82 Ca 0.52 -0.30 -0.04 0.00 -1.03 0.00 0.00 54.13 53.28 1r21 s LEU 82 Cb -0.24 -1.61 -0.04 0.00 0.03 0.00 0.00 46.19 44.33 1r21 s LEU 82 CO 0.30 0.19 0.69 -0.75 0.23 0.00 0.00 176.35 177.01 1r21 s LYS 83 N 0.23 3.56 0.17 1.70 2.20 -1.26 -4.47 119.74 121.87 1r21 s LYS 83 Ca -0.08 0.05 -0.30 0.00 -0.36 0.00 0.00 55.97 55.28 1r21 s LYS 83 Cb -0.15 -2.49 -0.08 0.00 -1.51 0.00 0.00 37.83 33.60 1r21 s LYS 83 CO 0.05 -0.05 1.25 -1.58 -0.36 0.00 0.00 175.35 174.67 1r21 s HIS 84 N -2.52 3.35 0.00 4.03 5.65 -1.26 -2.33 115.29 122.21 1r21 s HIS 84 Ca 0.45 1.30 0.00 0.00 0.25 0.00 0.00 55.06 57.07 1r21 s HIS 84 Cb -0.10 -3.51 0.00 0.00 -1.18 0.00 0.00 32.58 27.79 1r21 s HIS 84 CO 0.40 -1.54 0.00 0.41 -0.65 0.00 0.00 174.74 173.35 1r21 n GLY 85 N 2.44 0.50 3.74 1.59 0.00 -1.05 -5.02 105.19 107.39 1r21 n GLY 85 Ca 0.06 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.74 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 -2.48 4.46 -0.06 1.61 1.01 -0.98 -4.85 116.67 115.37 1r21 s ASP 86 Ca 0.00 2.23 0.05 0.00 0.71 0.00 0.00 52.55 55.54 1r21 s ASP 86 Cb 0.00 -2.58 -0.00 0.00 1.01 0.00 0.00 42.92 41.35 1r21 s ASP 86 CO 0.00 -2.08 -0.21 0.54 0.21 0.00 0.00 175.17 173.63 1r21 s VAL 87 N -2.12 1.74 -0.13 -1.27 0.11 -1.26 -2.30 120.40 115.16 1r21 s VAL 87 Ca 0.72 -0.88 -0.02 0.00 -2.93 0.00 0.00 61.98 58.86 1r21 s VAL 87 Cb -0.26 -1.49 -0.03 0.00 -1.53 0.00 0.00 36.38 33.07 1r21 s VAL 87 CO 0.44 0.49 -0.04 -0.63 -3.33 0.00 0.00 175.10 172.03 1r21 s ILE 88 N 0.04 3.89 -0.08 7.04 1.01 0.18 -1.42 121.20 131.86 1r21 s ILE 88 Ca -0.06 -0.38 0.02 0.00 0.00 0.00 0.00 60.65 60.23 1r21 s ILE 88 Cb -0.14 -2.67 0.01 0.00 0.01 0.00 0.00 42.46 39.68 1r21 s ILE 88 CO 0.04 0.53 -0.13 -0.89 0.00 0.00 0.00 174.94 174.49 1r21 s THR 89 N -0.06 1.27 0.00 2.92 2.01 0.11 0.14 115.64 122.02 1r21 s THR 89 Ca 0.01 -0.53 0.00 0.00 0.31 0.00 0.00 61.69 61.48 1r21 s THR 89 Cb -0.13 -1.17 0.00 0.00 0.01 0.00 0.00 72.50 71.21 1r21 s THR 89 CO 0.03 0.39 0.00 -0.38 -0.69 0.00 0.00 174.62 173.97 1r21 n ILE 90 N 4.02 0.00 -0.16 1.82 2.08 0.20 0.93 119.36 128.26 1r21 n ILE 90 Ca -0.21 0.00 -0.09 0.00 0.56 0.00 0.00 62.75 63.01 1r21 n ILE 90 Cb 0.51 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 1.23 0.00 1.39 2.04 -1.89 -3.38 117.51 116.89 1r21 h ILE 91 Ca 0.00 -0.76 0.00 0.00 1.00 0.00 0.00 64.86 65.10 1r21 h ILE 91 Cb 0.00 0.87 0.00 0.00 -0.74 0.00 0.00 36.82 36.95 1r21 h ILE 91 CO 0.00 0.27 -0.30 0.47 0.00 0.00 0.00 178.15 178.59 1r21 n ASP 92 N -4.54 0.00 -4.23 1.72 8.00 -1.26 -5.11 116.55 111.14 1r21 n ASP 92 Ca 0.01 -1.61 -0.24 0.00 0.71 0.00 0.00 54.79 53.66 1r21 n ASP 92 Cb 0.19 -0.12 -0.14 0.00 -0.02 0.00 0.00 41.12 41.03 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 1.24 -0.05 -1.24 1.81 -1.26 -5.08 118.95 114.37 1r21 s ARG 93 Ca 0.00 -0.93 0.06 0.00 -1.72 0.00 0.00 55.73 53.15 1r21 s ARG 93 Cb 0.00 -1.35 -0.01 0.00 -0.45 0.00 0.00 34.95 33.14 1r21 s ARG 93 CO 0.00 0.34 -0.25 -1.12 -0.68 0.00 0.00 175.30 173.59 1r21 s SER 94 N -1.27 2.99 0.10 0.23 0.01 -1.26 0.62 113.70 115.12 1r21 s SER 94 Ca 0.06 -0.50 0.06 0.00 1.31 0.00 0.00 55.95 56.88 1r21 s SER 94 Cb -0.09 -0.78 -0.03 0.00 0.21 0.00 0.00 66.02 65.33 1r21 s SER 94 CO 0.02 0.24 -0.15 -0.36 0.41 0.00 0.00 173.24 173.40 1r21 s PHE 95 N -0.19 1.37 0.03 2.43 0.40 0.36 -2.61 117.98 119.79 1r21 s PHE 95 Ca -0.02 -0.49 0.09 0.00 -0.60 0.00 0.00 56.93 55.90 1r21 s PHE 95 Cb -0.13 -0.75 -0.03 0.00 0.51 0.00 0.00 43.02 42.63 1r21 s PHE 95 CO 0.03 0.11 -0.25 1.03 0.70 0.00 0.00 175.22 176.85 1r21 s ARG 96 N -2.15 1.75 -0.36 0.44 0.52 0.15 0.52 118.95 119.84 1r21 s ARG 96 Ca 0.04 -1.03 -0.00 0.00 -0.52 0.00 0.00 55.73 54.22 1r21 s ARG 96 Cb -0.08 -1.87 0.09 0.00 0.52 0.00 0.00 34.95 33.61 1r21 s ARG 96 CO 0.03 0.49 0.09 -0.47 0.02 0.00 0.00 175.30 175.46 1r21 s TYR 97 N -0.76 3.55 -0.14 -0.53 5.04 -0.97 -2.15 117.35 121.39 1r21 s TYR 97 Ca 0.10 -2.46 0.00 0.00 -2.44 0.00 0.00 57.07 52.28 1r21 s TYR 97 Cb -0.10 -2.81 -0.01 0.00 0.35 0.00 0.00 41.96 39.40 1r21 s TYR 97 CO 0.01 -0.92 -0.15 -1.21 -1.34 0.00 0.00 175.55 171.95 1r21 s GLU 98 N 1.10 3.30 -0.46 4.97 2.02 -1.11 -2.51 118.70 126.01 1r21 s GLU 98 Ca 0.05 -0.72 -0.13 0.00 0.02 0.00 0.00 54.97 54.18 1r21 s GLU 98 Cb -0.21 -2.61 0.08 0.00 0.10 0.00 0.00 34.13 31.49 1r21 s GLU 98 CO -0.05 0.14 0.36 1.21 0.02 0.00 0.00 175.26 176.94 1r21 s ASN 99 N 0.51 5.98 0.00 -0.19 3.84 -1.26 -2.56 114.94 121.26 1r21 s ASN 99 Ca -0.10 -1.41 0.00 0.00 0.21 0.00 0.00 52.86 51.56 1r21 s ASN 99 Cb -0.16 -2.12 0.00 0.00 -0.55 0.00 0.00 41.25 38.42 1r21 s ASN 99 CO 0.04 -0.62 0.39 -0.62 -2.79 0.00 0.00 177.10 173.50