#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 0.42 1.77 2.03 7.02 -1.26 -4.28 117.44 123.14 1r21 n TRP 2 Ca 0.00 0.12 0.15 0.00 -1.02 0.00 0.00 57.50 56.75 1r21 n TRP 2 Cb 0.00 -1.06 0.78 0.00 -2.42 0.00 0.00 31.31 28.61 1r21 n TRP 2 CO 0.00 0.00 0.00 -0.35 -2.02 0.00 0.00 177.69 175.32 1r21 n PRO 3 N -3.09 1.15 -1.77 -0.99 -0.04 -1.26 -4.88 135.00 124.13 1r21 n PRO 3 Ca -0.34 -0.31 -0.31 0.00 -0.04 0.00 0.00 63.50 62.50 1r21 n PRO 3 Cb 1.07 -1.49 0.02 0.00 -0.04 0.00 0.00 33.50 33.06 1r21 n PRO 3 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1r21 s THR 4 N -2.07 4.47 0.22 0.52 -1.32 -1.26 -4.46 115.64 111.74 1r21 s THR 4 Ca 0.42 0.80 -0.30 0.00 -1.21 0.00 0.00 61.69 61.41 1r21 s THR 4 Cb 0.21 -3.71 -0.08 0.00 -1.51 0.00 0.00 72.50 67.41 1r21 s THR 4 CO 0.37 -1.05 1.14 -0.13 -2.21 0.00 0.00 174.62 172.74 1r21 s ARG 5 N -5.14 4.57 -0.01 7.08 0.52 -1.26 -4.47 118.95 120.24 1r21 s ARG 5 Ca 0.56 1.81 -0.05 0.00 -0.52 0.00 0.00 55.73 57.53 1r21 s ARG 5 Cb -0.12 -3.23 0.00 0.00 0.52 0.00 0.00 34.95 32.12 1r21 s ARG 5 CO 0.54 0.06 0.11 1.03 0.02 0.00 0.00 175.30 177.06 1r21 s ARG 6 N -0.74 0.34 -0.16 3.54 0.52 -1.10 -3.74 118.95 117.61 1r21 s ARG 6 Ca 0.49 -0.23 -0.03 0.00 -0.52 0.00 0.00 55.73 55.44 1r21 s ARG 6 Cb -0.32 0.14 -0.02 0.00 0.52 0.00 0.00 34.95 35.27 1r21 s ARG 6 CO 0.38 -0.07 -0.06 -0.51 0.02 0.00 0.00 175.30 175.06 1r21 s LEU 7 N -0.89 3.06 -0.11 2.53 1.43 -1.05 -3.00 118.68 120.66 1r21 s LEU 7 Ca -0.10 -0.22 0.00 0.00 -1.03 0.00 0.00 54.13 52.78 1r21 s LEU 7 Cb -0.06 -1.73 -0.02 0.00 0.03 0.00 0.00 46.19 44.41 1r21 s LEU 7 CO 0.01 0.14 -0.11 -0.69 0.23 0.00 0.00 176.35 175.93 1r21 s VAL 8 N 0.54 3.32 -0.31 -1.59 1.01 -0.91 0.07 120.40 122.52 1r21 s VAL 8 Ca -0.04 -0.59 -0.11 0.00 0.00 0.00 0.00 61.98 61.24 1r21 s VAL 8 Cb -0.15 -2.38 -0.02 0.00 0.00 0.00 0.00 36.38 33.84 1r21 s VAL 8 CO 0.03 0.55 0.18 -0.89 0.00 0.00 0.00 175.10 174.97 1r21 s THR 9 N -0.08 4.90 0.11 3.92 2.01 -1.18 0.28 115.64 125.61 1r21 s THR 9 Ca -0.01 -0.26 -0.30 0.00 0.31 0.00 0.00 61.69 61.43 1r21 s THR 9 Cb -0.14 -3.47 -0.06 0.00 0.01 0.00 0.00 72.50 68.84 1r21 s THR 9 CO 0.03 0.08 1.11 -0.63 -0.69 0.00 0.00 174.62 174.53 1r21 s ILE 10 N 1.67 4.07 0.12 1.82 1.01 -1.01 -3.35 121.20 125.53 1r21 s ILE 10 Ca 0.06 1.63 0.01 0.00 0.00 0.00 0.00 60.65 62.35 1r21 s ILE 10 Cb -0.17 -4.04 -0.04 0.00 0.01 0.00 0.00 42.46 38.22 1r21 s ILE 10 CO 0.08 0.21 0.27 -0.54 0.00 0.00 0.00 174.94 174.96 1r21 s LYS 11 N 0.29 3.46 0.15 2.79 -0.14 0.14 -4.26 119.74 122.17 1r21 s LYS 11 Ca 0.53 -0.48 -0.31 0.00 -1.36 0.00 0.00 55.97 54.34 1r21 s LYS 11 Cb -0.28 -2.98 -0.09 0.00 -1.68 0.00 0.00 37.83 32.80 1r21 s LYS 11 CO 0.32 0.54 1.47 0.50 -0.76 0.00 0.00 175.35 177.42 1r21 s ARG 12 N -2.92 4.27 -1.96 1.68 3.52 -1.26 -0.98 118.95 121.30 1r21 s ARG 12 Ca 0.35 2.22 0.00 0.00 -0.13 0.00 0.00 55.73 58.18 1r21 s ARG 12 Cb -0.12 -3.19 0.00 0.00 -1.56 0.00 0.00 34.95 30.08 1r21 s ARG 12 CO 0.28 -0.51 0.00 0.43 -0.81 0.00 0.00 175.30 174.70 1r21 n SER 13 N 3.78 -5.31 -3.15 -2.12 7.64 -1.26 -4.91 113.62 108.29 1r21 n SER 13 Ca 0.12 0.41 0.04 0.00 1.01 0.00 0.00 58.87 60.45 1r21 n SER 13 Cb 0.40 -4.46 -0.01 0.00 -1.01 0.00 0.00 64.21 59.13 1r21 n SER 13 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 1r21 s GLY 14 N -2.72 -1.00 -0.19 0.23 0.00 -0.16 -5.15 107.32 98.34 1r21 s GLY 14 Ca 0.00 1.84 -0.10 0.00 0.00 0.00 0.00 44.72 46.46 1r21 s GLY 14 CO 0.00 3.40 0.14 -1.34 0.00 0.00 0.00 173.10 175.29 1r21 s VAL 15 N 2.86 5.42 0.00 1.40 -7.23 -1.25 0.29 120.40 121.88 1r21 s VAL 15 Ca 0.20 0.21 0.00 0.00 -1.81 0.00 0.00 61.98 60.58 1r21 s VAL 15 Cb -0.15 -3.47 0.00 0.00 0.56 0.00 0.00 36.38 33.32 1r21 s VAL 15 CO -0.21 0.46 0.00 -0.67 -0.31 0.00 0.00 175.10 174.37 1r21 n ASP 16 N 3.34 -2.00 -2.43 4.85 -0.08 -1.26 -4.94 116.55 114.03 1r21 n ASP 16 Ca -0.16 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.12 1r21 n ASP 16 Cb 0.52 -0.50 0.00 0.00 2.34 0.00 0.00 41.12 43.48 1r21 n ASP 16 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1r21 n GLY 17 N -1.08 0.01 3.73 0.27 0.00 -1.21 -4.96 105.19 101.95 1r21 n GLY 17 Ca 0.00 -1.35 -0.38 0.00 0.00 0.00 0.00 46.02 44.29 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 0.00 1.55 -2.41 1.61 -0.02 -1.26 -4.77 135.00 129.70 1r21 n PRO 18 Ca 0.00 0.58 -0.15 0.00 -2.02 0.00 0.00 63.50 61.91 1r21 n PRO 18 Cb 0.00 -2.55 0.06 0.00 -0.02 0.00 0.00 33.50 30.99 1r21 n PRO 18 CO 0.00 0.00 0.00 0.72 1.98 0.00 0.00 175.50 178.20 1r21 n HIS 19 N -1.23 -2.57 -3.33 6.00 8.25 -1.26 -3.09 115.22 118.00 1r21 n HIS 19 Ca 0.12 -1.54 -0.13 0.00 -0.26 0.00 0.00 57.72 55.90 1r21 n HIS 19 Cb 0.45 -0.43 -0.06 0.00 1.12 0.00 0.00 29.99 31.06 1r21 n HIS 19 CO 0.00 0.00 0.00 0.12 0.64 0.00 0.00 176.34 177.10 1r21 s PHE 20 N -1.78 -0.60 0.46 4.41 5.36 0.11 -4.89 117.98 121.04 1r21 s PHE 20 Ca 0.46 -0.51 -0.24 0.00 -0.96 0.00 0.00 56.93 55.68 1r21 s PHE 20 Cb -0.03 -0.27 -0.08 0.00 -0.34 0.00 0.00 43.02 42.29 1r21 s PHE 20 CO 0.30 -1.00 1.29 -2.30 -1.46 0.00 0.00 175.22 172.04 1r21 n PRO 21 N 4.43 1.88 -2.78 10.12 -0.02 -1.26 -2.52 135.00 144.86 1r21 n PRO 21 Ca 0.09 0.67 -0.43 0.00 -2.02 0.00 0.00 63.50 61.81 1r21 n PRO 21 Cb 0.47 -2.44 0.00 0.00 -0.02 0.00 0.00 33.50 31.52 1r21 n PRO 21 CO 0.00 0.00 0.00 1.28 1.98 0.00 0.00 175.50 178.76 1r21 n LEU 22 N -0.11 5.80 0.16 2.45 4.77 -1.25 -4.73 117.00 124.09 1r21 n LEU 22 Ca 0.07 -4.61 0.01 0.00 -0.03 0.00 0.00 56.01 51.46 1r21 n LEU 22 Cb 0.41 -1.54 0.33 0.00 -2.33 0.00 0.00 43.42 40.29 1r21 n LEU 22 CO 0.58 1.05 0.72 0.77 -1.33 0.00 0.00 177.39 179.17 1r21 h SER 23 N 6.53 0.07 -3.43 -1.43 4.64 -1.93 -3.43 113.55 114.57 1r21 h SER 23 Ca 0.33 -0.03 -0.67 0.00 -0.47 0.00 0.00 61.79 60.95 1r21 h SER 23 Cb 0.77 -0.02 -0.15 0.00 -0.31 0.00 0.00 62.40 62.70 1r21 h SER 23 CO 1.36 0.43 -0.66 -0.76 -0.87 0.00 0.00 176.83 176.34 1r21 s LEU 24 N -8.24 3.42 0.44 5.97 1.43 -1.26 -5.02 118.68 115.41 1r21 s LEU 24 Ca -0.03 -0.03 0.14 0.00 -1.03 0.00 0.00 54.13 53.17 1r21 s LEU 24 Cb 0.14 -1.94 0.96 0.00 0.03 0.00 0.00 46.19 45.39 1r21 s LEU 24 CO 0.74 0.29 1.98 0.77 0.23 0.00 0.00 176.35 180.35 1r21 h SER 25 N 4.48 0.03 -3.36 2.29 4.64 -1.98 -3.41 113.55 116.24 1r21 h SER 25 Ca -0.49 -0.01 -0.64 0.00 -0.47 0.00 0.00 61.79 60.18 1r21 h SER 25 Cb 1.18 -0.01 -0.22 0.00 -0.31 0.00 0.00 62.40 63.03 1r21 h SER 25 CO 0.56 0.21 -0.67 0.42 -0.87 0.00 0.00 176.83 176.49 1r21 s THR 26 N -4.64 3.88 -0.19 2.95 -4.23 -1.26 -2.64 115.64 109.50 1r21 s THR 26 Ca -0.04 -0.35 -0.05 0.00 -1.18 0.00 0.00 61.69 60.07 1r21 s THR 26 Cb 0.16 -2.72 -0.03 0.00 1.34 0.00 0.00 72.50 71.25 1r21 s THR 26 CO 0.70 0.46 0.00 0.00 -0.54 0.00 0.00 174.62 175.25 1r21 s LEU 28 N 0.84 2.56 0.01 0.00 2.96 -1.26 0.55 118.68 124.34 1r21 s LEU 28 Ca 0.01 -0.33 -0.01 0.00 -0.22 0.00 0.00 54.13 53.58 1r21 s LEU 28 Cb -0.14 -1.54 -0.04 0.00 0.50 0.00 0.00 46.19 44.97 1r21 s LEU 28 CO 0.02 0.24 0.13 -0.36 -1.32 0.00 0.00 176.35 175.06 1r21 s PHE 29 N -0.09 3.39 0.00 5.38 0.40 0.41 0.78 117.98 128.25 1r21 s PHE 29 Ca -0.03 0.25 0.00 0.00 -0.60 0.00 0.00 56.93 56.55 1r21 s PHE 29 Cb -0.14 -1.76 0.00 0.00 0.51 0.00 0.00 43.02 41.63 1r21 s PHE 29 CO 0.04 0.59 0.00 0.41 0.70 0.00 0.00 175.22 176.96 1r21 n GLY 30 N 0.94 4.38 0.29 4.36 0.00 -1.06 -1.97 105.19 112.13 1r21 n GLY 30 Ca -0.11 -1.13 -0.08 0.00 0.00 0.00 0.00 46.02 44.70 1r21 n GLY 30 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 173.32 173.23 1r21 h ARG 31 N 0.00 0.99 -6.40 1.61 2.43 -1.53 -2.29 114.38 109.18 1r21 h ARG 31 Ca 0.00 -0.24 -0.57 0.00 -0.81 0.00 0.00 59.98 58.36 1r21 h ARG 31 Cb 0.00 -0.13 0.19 0.00 -0.42 0.00 0.00 29.97 29.61 1r21 h ARG 31 CO 0.00 0.90 -0.77 0.41 -1.51 0.00 0.00 179.97 179.00 1r21 n GLY 32 N -0.65 -2.34 0.24 2.80 0.00 -1.26 -4.49 105.19 99.50 1r21 n GLY 32 Ca 0.04 -0.37 0.04 0.00 0.00 0.00 0.00 46.02 45.72 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 -0.31 1.15 0.00 -0.61 2.10 -1.94 -2.40 117.51 115.50 1r21 h ILE 33 Ca -0.44 -0.66 -0.00 0.00 1.08 0.00 0.00 64.86 64.84 1r21 h ILE 33 Cb 1.37 1.21 -0.00 0.00 -1.09 0.00 0.00 36.82 38.32 1r21 h ILE 33 CO 0.40 0.20 -0.00 -0.08 -1.08 0.00 0.00 178.15 177.59 1r21 h GLU 34 N 0.15 0.00 -6.31 2.19 4.57 -1.92 -3.42 114.58 109.83 1r21 h GLU 34 Ca 0.03 0.00 -0.55 0.00 -1.18 0.00 0.00 59.36 57.66 1r21 h GLU 34 Cb 0.32 0.00 -0.02 0.00 -0.16 0.00 0.00 28.75 28.89 1r21 h GLU 34 CO 0.02 0.00 0.76 0.00 -1.18 0.00 0.00 179.01 178.61 1r21 h ASP 36 N 7.64 0.96 -3.72 0.00 3.32 -1.58 -3.22 116.42 119.82 1r21 h ASP 36 Ca -0.34 -0.14 -0.77 0.00 0.02 0.00 0.00 57.03 55.79 1r21 h ASP 36 Cb 1.16 -0.25 -0.29 0.00 0.22 0.00 0.00 39.33 40.17 1r21 h ASP 36 CO 0.90 0.86 0.16 -0.63 -1.72 0.00 0.00 179.24 178.80 1r21 s ILE 37 N -5.47 5.43 0.23 0.35 -1.09 0.23 -4.92 121.20 115.97 1r21 s ILE 37 Ca -0.11 -3.02 -0.30 0.00 -2.23 0.00 0.00 60.65 54.98 1r21 s ILE 37 Cb 0.16 -4.33 -0.10 0.00 -1.58 0.00 0.00 42.46 36.61 1r21 s ILE 37 CO 0.82 -1.08 1.41 -0.13 -1.23 0.00 0.00 174.94 174.73 1r21 s ARG 38 N -0.55 4.30 -0.26 2.79 0.52 -1.22 -2.56 118.95 121.97 1r21 s ARG 38 Ca 0.24 2.23 0.02 0.00 -0.52 0.00 0.00 55.73 57.69 1r21 s ARG 38 Cb -0.11 -3.14 0.07 0.00 0.52 0.00 0.00 34.95 32.29 1r21 s ARG 38 CO -0.08 -0.38 -0.05 0.42 0.02 0.00 0.00 175.30 175.23 1r21 s ILE 39 N 0.09 1.72 -1.23 1.52 1.01 -0.86 -4.90 121.20 118.55 1r21 s ILE 39 Ca 0.59 -1.45 -0.20 0.00 0.00 0.00 0.00 60.65 59.59 1r21 s ILE 39 Cb -0.40 -1.99 0.01 0.00 0.01 0.00 0.00 42.46 40.08 1r21 s ILE 39 CO 0.41 -0.18 1.80 0.00 0.00 0.00 0.00 174.94 176.97 1r21 s GLN 40 N 1.29 3.38 -0.27 2.79 -2.07 -1.26 -3.13 119.66 120.38 1r21 s GLN 40 Ca -0.04 -1.58 -0.01 0.00 -1.82 0.00 0.00 55.36 51.91 1r21 s GLN 40 Cb -0.19 -5.41 0.16 0.00 -1.09 0.00 0.00 33.01 26.49 1r21 s GLN 40 CO -0.07 -2.91 0.48 -0.51 -1.32 0.00 0.00 175.29 170.95 1r21 s LEU 41 N 6.92 -1.01 0.39 2.60 1.43 -1.26 -5.04 118.68 122.70 1r21 s LEU 41 Ca 0.59 0.37 0.15 0.00 -1.03 0.00 0.00 54.13 54.21 1r21 s LEU 41 Cb 0.02 1.57 1.01 0.00 0.03 0.00 0.00 46.19 48.82 1r21 s LEU 41 CO 0.08 -0.29 1.83 -0.65 0.23 0.00 0.00 176.35 177.55 1r21 h PRO 42 N 8.10 0.47 0.00 1.29 0.11 -2.02 0.95 132.00 140.91 1r21 h PRO 42 Ca -0.17 -0.03 -0.01 0.00 0.11 0.00 0.00 66.00 65.89 1r21 h PRO 42 Cb 1.16 -0.11 -0.00 0.00 0.11 0.00 0.00 31.00 32.16 1r21 h PRO 42 CO 0.26 0.31 -0.06 -0.39 -0.21 0.00 0.00 178.00 177.91 1r21 h VAL 43 N 0.49 0.31 -3.59 3.15 -1.51 -1.96 -3.42 116.25 109.71 1r21 h VAL 43 Ca 0.51 -0.36 -0.52 0.00 -1.23 0.00 0.00 66.70 65.10 1r21 h VAL 43 Cb 1.16 1.27 -0.03 0.00 -2.13 0.00 0.00 31.29 31.56 1r21 h VAL 43 CO -0.23 0.06 0.09 -0.69 -1.23 0.00 0.00 177.57 175.56 1r21 s VAL 44 N -4.11 4.62 0.56 7.19 1.01 0.33 -5.00 120.40 125.00 1r21 s VAL 44 Ca -0.03 1.15 -0.09 0.00 0.00 0.00 0.00 61.98 63.01 1r21 s VAL 44 Cb 0.12 -3.78 -0.04 0.00 0.00 0.00 0.00 36.38 32.68 1r21 s VAL 44 CO 0.53 0.11 0.93 -0.44 0.00 0.00 0.00 175.10 176.23 1r21 s SER 45 N -1.83 6.28 0.24 3.32 0.01 -1.26 -4.51 113.70 115.95 1r21 s SER 45 Ca 0.46 1.25 -0.06 0.00 1.31 0.00 0.00 55.95 58.91 1r21 s SER 45 Cb -0.15 -2.39 0.25 0.00 0.21 0.00 0.00 66.02 63.94 1r21 s SER 45 CO 0.20 -0.73 1.85 0.11 0.41 0.00 0.00 173.24 175.08 1r21 h LYS 46 N 0.01 1.19 -1.67 12.44 1.57 -1.91 -2.66 116.57 125.54 1r21 h LYS 46 Ca -0.45 -0.15 -0.61 0.00 -1.87 0.00 0.00 60.65 57.57 1r21 h LYS 46 Cb 1.19 -0.23 -0.41 0.00 0.08 0.00 0.00 32.23 32.87 1r21 h LYS 46 CO 0.62 0.89 -0.57 1.04 -0.57 0.00 0.00 179.45 180.86 1r21 n GLN 47 N -4.32 3.38 0.05 3.15 6.02 -1.25 -3.84 117.38 120.57 1r21 n GLN 47 Ca 0.09 -4.49 -0.12 0.00 -0.01 0.00 0.00 57.00 52.47 1r21 n GLN 47 Cb 0.12 -2.25 -0.06 0.00 1.02 0.00 0.00 30.24 29.06 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 2.68 -0.08 -3.57 1.08 2.76 -1.03 -3.38 115.15 113.63 1r21 h HIS 48 Ca 0.30 0.00 -0.06 0.00 -2.20 0.00 0.00 60.37 58.41 1r21 h HIS 48 Cb 0.79 0.03 -0.13 0.00 1.55 0.00 0.00 27.41 29.66 1r21 h HIS 48 CO 0.85 -0.05 -0.18 0.00 -1.30 0.00 0.00 177.93 177.25 1r21 s LYS 50 N -3.85 0.14 -0.36 0.00 2.20 -0.82 0.15 119.74 117.20 1r21 s LYS 50 Ca 0.06 0.41 -0.09 0.00 -0.36 0.00 0.00 55.97 56.00 1r21 s LYS 50 Cb 0.03 -0.13 0.04 0.00 -1.51 0.00 0.00 37.83 36.25 1r21 s LYS 50 CO -0.09 -0.15 0.16 0.42 -0.36 0.00 0.00 175.35 175.33 1r21 s ILE 51 N 1.08 4.18 -0.11 5.43 1.01 0.19 0.34 121.20 133.33 1r21 s ILE 51 Ca -0.08 -1.04 -0.18 0.00 0.00 0.00 0.00 60.65 59.35 1r21 s ILE 51 Cb -0.10 -3.37 -0.04 0.00 0.01 0.00 0.00 42.46 38.96 1r21 s ILE 51 CO -0.06 -0.24 0.48 -0.70 0.00 0.00 0.00 174.94 174.42 1r21 s GLU 52 N 1.47 4.32 -0.11 2.79 2.12 0.44 -1.12 118.70 128.60 1r21 s GLU 52 Ca 0.00 0.46 -0.20 0.00 0.36 0.00 0.00 54.97 55.59 1r21 s GLU 52 Cb -0.20 -3.42 -0.04 0.00 0.26 0.00 0.00 34.13 30.74 1r21 s GLU 52 CO 0.05 0.20 0.55 -1.50 -0.54 0.00 0.00 175.26 174.01 1r21 s ILE 53 N 0.49 5.14 0.52 -3.70 1.10 -1.08 0.15 121.20 123.81 1r21 s ILE 53 Ca 0.26 1.10 0.04 0.00 -0.51 0.00 0.00 60.65 61.54 1r21 s ILE 53 Cb -0.15 -3.89 0.04 0.00 0.15 0.00 0.00 42.46 38.61 1r21 s ILE 53 CO 0.11 0.28 0.31 1.41 -2.11 0.00 0.00 174.94 174.94 1r21 n HIS 54 N 3.84 -0.21 -0.05 3.50 8.25 0.19 -4.97 115.22 125.77 1r21 n HIS 54 Ca -0.05 -2.29 -0.01 0.00 -0.26 0.00 0.00 57.72 55.11 1r21 n HIS 54 Cb 0.51 -0.41 -0.01 0.00 1.12 0.00 0.00 29.99 31.20 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 -1.63 -0.06 -0.19 -0.41 -0.58 -1.26 -2.86 120.64 113.66 1r21 n GLU 55 Ca -0.06 0.25 0.00 0.00 -0.42 0.00 0.00 57.16 56.93 1r21 n GLU 55 Cb 0.61 -0.38 0.00 0.00 -0.57 0.00 0.00 31.44 31.10 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 -3.53 0.00 -3.98 3.49 6.02 -1.26 -5.10 117.38 113.02 1r21 n GLN 56 Ca 0.00 -0.68 -0.10 0.00 -0.01 0.00 0.00 57.00 56.22 1r21 n GLN 56 Cb 0.03 -0.49 -0.11 0.00 1.02 0.00 0.00 30.24 30.69 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 0.30 0.02 -1.09 8.01 -1.14 -5.04 118.70 119.76 1r21 s GLU 57 Ca 0.00 -0.56 -0.12 0.00 0.01 0.00 0.00 54.97 54.29 1r21 s GLU 57 Cb 0.00 0.06 -0.06 0.00 -4.31 0.00 0.00 34.13 29.82 1r21 s GLU 57 CO 0.00 -0.03 0.38 0.00 0.01 0.00 0.00 175.26 175.62 1r21 s ALA 58 N -1.30 3.72 -0.10 5.21 0.00 -1.26 0.55 121.76 128.58 1r21 s ALA 58 Ca -0.14 -0.31 0.02 0.00 0.00 0.00 0.00 51.96 51.54 1r21 s ALA 58 Cb -0.09 -2.31 0.01 0.00 0.00 0.00 0.00 23.12 20.73 1r21 s ALA 58 CO -0.01 0.52 -0.18 0.42 0.00 0.00 0.00 175.76 176.52 1r21 s ILE 59 N -1.19 1.63 0.35 0.00 -1.09 0.39 -2.82 121.20 118.46 1r21 s ILE 59 Ca 0.26 -0.74 -0.26 0.00 -2.23 0.00 0.00 60.65 57.69 1r21 s ILE 59 Cb -0.15 -1.46 -0.09 0.00 -1.58 0.00 0.00 42.46 39.18 1r21 s ILE 59 CO 0.14 0.47 1.02 -0.22 -1.23 0.00 0.00 174.94 175.12 1r21 s LEU 60 N 0.75 4.28 -0.46 2.97 2.96 -0.85 0.16 118.68 128.50 1r21 s LEU 60 Ca -0.11 2.00 0.05 0.00 -0.22 0.00 0.00 54.13 55.85 1r21 s LEU 60 Cb -0.16 -4.03 0.19 0.00 0.50 0.00 0.00 46.19 42.69 1r21 s LEU 60 CO 0.02 -0.27 0.42 1.41 -1.32 0.00 0.00 176.35 176.60 1r21 n HIS 61 N 0.38 -0.02 -2.26 5.38 8.25 1.05 -2.49 115.22 125.51 1r21 n HIS 61 Ca 0.03 -3.54 -0.42 0.00 -0.26 0.00 0.00 57.72 53.54 1r21 n HIS 61 Cb 0.49 -0.02 -0.03 0.00 1.12 0.00 0.00 29.99 31.55 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 -0.52 6.94 -0.14 0.41 3.84 -1.26 -1.94 114.94 122.27 1r21 s ASN 62 Ca 0.33 2.29 0.06 0.00 0.21 0.00 0.00 52.86 55.75 1r21 s ASN 62 Cb 0.06 -2.60 -0.13 0.00 -0.55 0.00 0.00 41.25 38.03 1r21 s ASN 62 CO -0.17 -0.53 -0.04 0.49 -2.79 0.00 0.00 177.10 174.06 1r21 n PHE 63 N 3.17 0.00 -1.72 0.43 3.01 -1.08 -4.56 117.46 116.71 1r21 n PHE 63 Ca 0.08 0.00 -0.42 0.00 1.01 0.00 0.00 57.45 58.11 1r21 n PHE 63 Cb 0.43 -0.60 -0.01 0.00 -0.01 0.00 0.00 39.48 39.29 1r21 n PHE 63 CO 0.00 0.00 0.00 0.43 1.01 0.00 0.00 176.76 178.20 1r21 n SER 64 N -2.69 3.35 -0.09 4.37 7.64 -1.20 -4.94 113.62 120.06 1r21 n SER 64 Ca -0.24 1.18 -0.18 0.00 1.01 0.00 0.00 58.87 60.64 1r21 n SER 64 Cb 0.85 -1.54 -0.06 0.00 -1.01 0.00 0.00 64.21 62.45 1r21 n SER 64 CO 0.00 0.00 0.00 -1.54 -3.01 0.00 0.00 175.04 170.49 1r21 n SER 65 N 1.47 1.54 -0.04 6.43 3.41 -1.26 -4.08 113.62 121.08 1r21 n SER 65 Ca 0.07 0.26 -0.11 0.00 -0.26 0.00 0.00 58.87 58.83 1r21 n SER 65 Cb 0.36 -0.62 -0.05 0.00 -0.26 0.00 0.00 64.21 63.64 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 -0.74 1.12 -3.18 6.66 2.02 -2.02 -3.32 112.91 113.44 1r21 h THR 66 Ca -0.37 -0.33 -0.65 0.00 0.77 0.00 0.00 66.41 65.83 1r21 h THR 66 Cb 1.25 1.03 -0.40 0.00 -1.74 0.00 0.00 68.15 68.29 1r21 h THR 66 CO -0.23 0.11 -0.43 0.54 0.37 0.00 0.00 175.52 175.88 1r21 s ASN 67 N -5.48 5.15 0.43 4.18 2.20 -1.26 -5.09 114.94 115.07 1r21 s ASN 67 Ca -0.13 -3.75 -0.23 0.00 -0.94 0.00 0.00 52.86 47.80 1r21 s ASN 67 Cb 0.07 -1.72 -0.08 0.00 -2.00 0.00 0.00 41.25 37.52 1r21 s ASN 67 CO 0.70 -0.13 1.09 -2.16 -2.94 0.00 0.00 177.10 173.66 1r21 s PRO 68 N -1.34 3.96 0.87 3.55 0.04 -1.25 -4.69 135.00 136.14 1r21 s PRO 68 Ca 0.25 1.60 -0.10 0.00 0.04 0.00 0.00 61.00 62.78 1r21 s PRO 68 Cb -0.07 -2.43 0.12 0.00 0.04 0.00 0.00 34.50 32.16 1r21 s PRO 68 CO -0.14 -0.34 1.12 0.99 0.04 0.00 0.00 177.00 178.66 1r21 s THR 69 N -1.65 2.58 0.07 1.26 2.01 -1.26 -4.77 115.64 113.88 1r21 s THR 69 Ca 0.61 0.19 0.05 0.00 0.31 0.00 0.00 61.69 62.85 1r21 s THR 69 Cb -0.24 -2.42 -0.03 0.00 0.01 0.00 0.00 72.50 69.82 1r21 s THR 69 CO 0.29 -0.24 -0.13 -1.10 -0.69 0.00 0.00 174.62 172.75 1r21 s GLN 70 N -4.76 0.79 -0.04 4.92 -0.21 0.30 -2.48 119.66 118.18 1r21 s GLN 70 Ca 0.64 -0.96 0.02 0.00 0.02 0.00 0.00 55.36 55.08 1r21 s GLN 70 Cb -0.20 -0.72 0.02 0.00 1.00 0.00 0.00 33.01 33.10 1r21 s GLN 70 CO 0.57 0.15 -0.06 0.08 -2.12 0.00 0.00 175.29 173.91 1r21 s VAL 71 N -1.46 0.64 -0.74 1.09 1.01 -0.33 0.24 120.40 120.86 1r21 s VAL 71 Ca -0.02 -0.22 0.00 0.00 0.00 0.00 0.00 61.98 61.74 1r21 s VAL 71 Cb -0.09 -0.62 0.00 0.00 0.00 0.00 0.00 36.38 35.67 1r21 s VAL 71 CO 0.02 0.23 0.00 0.59 0.00 0.00 0.00 175.10 175.94 1r21 n ASN 72 N 3.77 -2.91 -0.03 3.32 3.02 -1.00 0.22 115.26 121.65 1r21 n ASN 72 Ca -0.23 0.28 -0.00 0.00 -0.03 0.00 0.00 54.58 54.60 1r21 n ASN 72 Cb 0.52 -2.55 -0.00 0.00 -0.61 0.00 0.00 39.78 37.14 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 -0.66 0.45 3.53 7.41 0.00 -1.26 -5.03 105.19 109.63 1r21 n GLY 73 Ca -0.10 -0.69 -0.34 0.00 0.00 0.00 0.00 46.02 44.90 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 -2.64 4.93 0.25 1.61 0.15 0.60 -5.08 113.70 113.52 1r21 s SER 74 Ca 0.00 -0.09 -0.30 0.00 0.70 0.00 0.00 55.95 56.27 1r21 s SER 74 Cb 0.00 -1.79 -0.09 0.00 -1.71 0.00 0.00 66.02 62.43 1r21 s SER 74 CO 0.00 0.18 1.24 -0.69 1.20 0.00 0.00 173.24 175.17 1r21 s VAL 75 N 0.30 3.23 -0.37 4.45 1.01 -1.26 -1.19 120.40 126.57 1r21 s VAL 75 Ca -0.02 1.11 -0.01 0.00 0.00 0.00 0.00 61.98 63.05 1r21 s VAL 75 Cb -0.14 -3.71 0.10 0.00 0.00 0.00 0.00 36.38 32.63 1r21 s VAL 75 CO 0.03 0.21 0.13 -0.63 0.00 0.00 0.00 175.10 174.84 1r21 s ILE 76 N -0.51 3.03 0.04 2.22 1.01 -1.03 -4.93 121.20 121.03 1r21 s ILE 76 Ca 0.51 -1.97 -0.17 0.00 0.00 0.00 0.00 60.65 59.02 1r21 s ILE 76 Cb -0.35 -3.03 -0.26 0.00 0.01 0.00 0.00 42.46 38.82 1r21 s ILE 76 CO 0.42 -0.55 1.11 -0.78 0.00 0.00 0.00 174.94 175.14 1r21 h ASP 77 N 7.95 0.75 -3.37 3.58 3.58 -1.94 -3.37 116.42 123.61 1r21 h ASP 77 Ca -0.13 -0.79 -0.50 0.00 0.42 0.00 0.00 57.03 56.03 1r21 h ASP 77 Cb 1.05 -0.23 -0.14 0.00 1.72 0.00 0.00 39.33 41.73 1r21 h ASP 77 CO 0.63 1.45 -0.56 -1.61 -2.88 0.00 0.00 179.24 176.27 1r21 s GLU 78 N -3.11 1.77 0.27 0.28 2.02 -1.26 -4.91 118.70 113.76 1r21 s GLU 78 Ca -0.11 -2.04 -0.30 0.00 0.02 0.00 0.00 54.97 52.54 1r21 s GLU 78 Cb 0.05 -0.64 -0.13 0.00 0.10 0.00 0.00 34.13 33.50 1r21 s GLU 78 CO 0.89 -0.36 1.30 -2.30 0.02 0.00 0.00 175.26 174.81 1r21 n PRO 79 N -0.78 1.91 -4.17 0.39 -0.02 -1.26 -4.69 135.00 126.38 1r21 n PRO 79 Ca -0.04 0.68 -0.11 0.00 -2.02 0.00 0.00 63.50 62.01 1r21 n PRO 79 Cb 0.66 -2.26 -0.10 0.00 -0.02 0.00 0.00 33.50 31.77 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 -0.50 0.71 0.24 -1.45 -7.23 -1.04 -4.99 120.40 106.14 1r21 s VAL 80 Ca 0.64 -1.90 -0.30 0.00 -1.81 0.00 0.00 61.98 58.60 1r21 s VAL 80 Cb -0.65 -1.64 -0.09 0.00 0.56 0.00 0.00 36.38 34.56 1r21 s VAL 80 CO 0.55 -0.85 0.95 -0.60 -0.31 0.00 0.00 175.10 174.85 1r21 s ARG 81 N -3.73 4.84 0.00 4.82 3.52 -1.26 -2.01 118.95 125.14 1r21 s ARG 81 Ca 0.11 1.52 0.05 0.00 -0.13 0.00 0.00 55.73 57.28 1r21 s ARG 81 Cb 0.04 -3.27 -0.03 0.00 -1.56 0.00 0.00 34.95 30.13 1r21 s ARG 81 CO -0.04 0.49 -0.15 -0.51 -0.81 0.00 0.00 175.30 174.28 1r21 s LEU 82 N -1.19 2.72 0.12 -0.88 1.43 -1.13 -4.93 118.68 114.83 1r21 s LEU 82 Ca 0.41 -0.31 0.05 0.00 -1.03 0.00 0.00 54.13 53.25 1r21 s LEU 82 Cb -0.26 -1.57 -0.04 0.00 0.03 0.00 0.00 46.19 44.34 1r21 s LEU 82 CO 0.33 0.29 0.07 -0.54 0.23 0.00 0.00 176.35 176.73 1r21 s LYS 83 N -1.17 2.76 0.25 1.70 1.02 -1.26 -4.43 119.74 118.61 1r21 s LYS 83 Ca 0.14 -0.84 -0.31 0.00 0.02 0.00 0.00 55.97 54.98 1r21 s LYS 83 Cb -0.11 -2.61 -0.12 0.00 -0.52 0.00 0.00 37.83 34.47 1r21 s LYS 83 CO 0.04 0.52 1.66 1.58 -0.92 0.00 0.00 175.35 178.22 1r21 n HIS 84 N 0.12 2.80 -0.12 3.18 -0.00 -1.26 -0.96 115.22 118.98 1r21 n HIS 84 Ca -0.09 0.16 0.00 0.00 -0.00 0.00 0.00 57.72 57.79 1r21 n HIS 84 Cb 0.53 -2.63 0.00 0.00 -0.00 0.00 0.00 29.99 27.89 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 3.00 0.56 3.77 1.57 0.00 -1.04 -4.99 105.19 108.06 1r21 n GLY 85 Ca 0.12 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.76 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 -2.81 6.94 -0.07 1.61 1.11 -0.13 -4.91 116.67 118.41 1r21 s ASP 86 Ca 0.00 2.11 0.05 0.00 0.18 0.00 0.00 52.55 54.89 1r21 s ASP 86 Cb 0.00 -2.60 -0.01 0.00 1.07 0.00 0.00 42.92 41.38 1r21 s ASP 86 CO 0.00 -0.37 -0.22 -0.69 1.18 0.00 0.00 175.17 175.07 1r21 s VAL 87 N -1.49 2.32 -0.13 -1.27 1.01 -1.26 -2.58 120.40 117.00 1r21 s VAL 87 Ca 0.53 -0.97 -0.05 0.00 0.00 0.00 0.00 61.98 61.50 1r21 s VAL 87 Cb -0.25 -1.87 -0.04 0.00 0.00 0.00 0.00 36.38 34.22 1r21 s VAL 87 CO 0.32 0.57 0.04 -0.63 0.00 0.00 0.00 175.10 175.40 1r21 s ILE 88 N -0.14 4.63 -0.10 2.22 1.01 -0.57 -2.38 121.20 125.87 1r21 s ILE 88 Ca -0.04 -0.11 0.02 0.00 0.00 0.00 0.00 60.65 60.52 1r21 s ILE 88 Cb -0.14 -3.01 0.02 0.00 0.01 0.00 0.00 42.46 39.33 1r21 s ILE 88 CO 0.04 0.55 -0.14 -0.89 0.00 0.00 0.00 174.94 174.50 1r21 s THR 89 N -0.39 1.39 0.00 2.92 2.01 0.66 0.04 115.64 122.27 1r21 s THR 89 Ca 0.09 -0.58 0.00 0.00 0.31 0.00 0.00 61.69 61.50 1r21 s THR 89 Cb -0.12 -1.28 0.00 0.00 0.01 0.00 0.00 72.50 71.11 1r21 s THR 89 CO 0.02 0.42 0.00 -0.38 -0.69 0.00 0.00 174.62 173.99 1r21 n ILE 90 N 4.19 0.00 -0.13 1.82 5.41 0.11 0.11 119.36 130.86 1r21 n ILE 90 Ca -0.19 0.00 -0.09 0.00 1.00 0.00 0.00 62.75 63.47 1r21 n ILE 90 Cb 0.51 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 1.18 0.00 1.39 2.04 -1.91 -3.40 117.51 116.81 1r21 h ILE 91 Ca 0.00 -0.54 0.00 0.00 1.00 0.00 0.00 64.86 65.32 1r21 h ILE 91 Cb 0.00 0.80 0.00 0.00 -0.74 0.00 0.00 36.82 36.88 1r21 h ILE 91 CO 0.00 0.20 0.00 -0.90 0.00 0.00 0.00 178.15 177.45 1r21 n ASP 92 N -4.67 0.00 -4.33 1.72 5.68 -1.26 -5.10 116.55 108.58 1r21 n ASP 92 Ca -0.00 -0.94 -0.27 0.00 -0.50 0.00 0.00 54.79 53.08 1r21 n ASP 92 Cb 0.12 0.00 -0.13 0.00 -1.14 0.00 0.00 41.12 39.97 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 1.34 0.17 0.11 0.52 -1.26 -4.92 118.95 114.91 1r21 s ARG 93 Ca 0.00 -1.20 0.10 0.00 -0.52 0.00 0.00 55.73 54.11 1r21 s ARG 93 Cb 0.00 -1.67 -0.04 0.00 0.52 0.00 0.00 34.95 33.75 1r21 s ARG 93 CO 0.00 0.40 -0.23 -1.12 0.02 0.00 0.00 175.30 174.37 1r21 s SER 94 N -1.80 3.15 0.06 0.23 0.01 -1.26 -0.71 113.70 113.38 1r21 s SER 94 Ca 0.10 -0.83 0.07 0.00 1.31 0.00 0.00 55.95 56.60 1r21 s SER 94 Cb -0.10 -0.21 -0.03 0.00 0.21 0.00 0.00 66.02 65.89 1r21 s SER 94 CO 0.04 0.09 -0.19 -0.36 0.41 0.00 0.00 173.24 173.24 1r21 s PHE 95 N -1.61 1.60 -0.24 2.43 0.40 0.11 -2.39 117.98 118.27 1r21 s PHE 95 Ca 0.17 -0.39 -0.08 0.00 -0.60 0.00 0.00 56.93 56.03 1r21 s PHE 95 Cb -0.08 -0.92 -0.03 0.00 0.51 0.00 0.00 43.02 42.49 1r21 s PHE 95 CO 0.08 0.11 0.08 1.03 0.70 0.00 0.00 175.22 177.22 1r21 s ARG 96 N -1.46 3.76 -0.51 0.44 0.52 0.14 -1.51 118.95 120.34 1r21 s ARG 96 Ca 0.05 -0.43 -0.11 0.00 -0.52 0.00 0.00 55.73 54.72 1r21 s ARG 96 Cb -0.09 -3.34 0.13 0.00 0.52 0.00 0.00 34.95 32.17 1r21 s ARG 96 CO 0.02 -0.08 0.41 -0.47 0.02 0.00 0.00 175.30 175.20 1r21 s TYR 97 N 1.34 3.39 -0.27 -0.53 5.04 -1.06 -2.14 117.35 123.12 1r21 s TYR 97 Ca 0.05 -1.74 -0.05 0.00 -2.44 0.00 0.00 57.07 52.90 1r21 s TYR 97 Cb -0.15 -3.59 0.01 0.00 0.35 0.00 0.00 41.96 38.58 1r21 s TYR 97 CO 0.04 -1.00 0.02 -1.21 -1.34 0.00 0.00 175.55 172.07 1r21 s GLU 98 N 1.34 3.05 -0.63 4.97 2.02 -1.16 -2.50 118.70 125.79 1r21 s GLU 98 Ca 0.06 -0.87 -0.09 0.00 0.02 0.00 0.00 54.97 54.10 1r21 s GLU 98 Cb -0.26 -3.21 0.16 0.00 0.10 0.00 0.00 34.13 30.92 1r21 s GLU 98 CO -0.00 -0.40 0.50 1.21 0.02 0.00 0.00 175.26 176.59 1r21 s ASN 99 N 1.44 5.88 0.00 -0.19 3.84 -1.26 -2.73 114.94 121.92 1r21 s ASN 99 Ca 0.02 -2.44 0.29 0.00 0.21 0.00 0.00 52.86 50.93 1r21 s ASN 99 Cb -0.17 -2.02 1.16 0.00 -0.55 0.00 0.00 41.25 39.67 1r21 s ASN 99 CO -0.00 -0.56 1.81 -0.62 -2.79 0.00 0.00 177.10 174.94