#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 -3.77 -2.22 2.03 8.01 -1.26 -4.85 117.44 115.39 1r21 n TRP 2 Ca 0.00 2.04 -0.38 0.00 -1.31 0.00 0.00 57.50 57.85 1r21 n TRP 2 Cb 0.00 -3.13 -0.01 0.00 -2.01 0.00 0.00 31.31 26.16 1r21 n TRP 2 CO 0.00 0.00 0.00 -1.25 -1.01 0.00 0.00 177.69 175.43 1r21 s PRO 3 N -4.98 3.83 -0.41 -0.99 0.04 -1.26 -5.03 135.00 126.21 1r21 s PRO 3 Ca 0.00 1.86 0.02 0.00 0.04 0.00 0.00 61.00 62.92 1r21 s PRO 3 Cb 0.00 -2.52 0.12 0.00 0.04 0.00 0.00 34.50 32.15 1r21 s PRO 3 CO 0.00 -0.51 0.19 0.99 0.04 0.00 0.00 177.00 177.71 1r21 s THR 4 N -1.46 1.37 0.04 1.26 2.01 -1.26 -5.11 115.64 112.49 1r21 s THR 4 Ca 0.61 -2.30 0.06 0.00 0.31 0.00 0.00 61.69 60.37 1r21 s THR 4 Cb -0.31 -1.98 -0.02 0.00 0.01 0.00 0.00 72.50 70.20 1r21 s THR 4 CO 0.38 -0.82 -0.17 -0.13 -0.69 0.00 0.00 174.62 173.19 1r21 s ARG 5 N 0.65 1.11 -0.02 4.92 0.52 -1.26 -3.00 118.95 121.87 1r21 s ARG 5 Ca 0.15 -0.82 -0.00 0.00 -0.52 0.00 0.00 55.73 54.54 1r21 s ARG 5 Cb -0.23 -1.16 0.02 0.00 0.52 0.00 0.00 34.95 34.11 1r21 s ARG 5 CO -0.06 0.29 0.03 0.50 0.02 0.00 0.00 175.30 176.09 1r21 s ARG 6 N -1.13 -0.02 -0.14 3.54 3.52 -1.02 -4.09 118.95 119.61 1r21 s ARG 6 Ca 0.04 0.16 -0.05 0.00 -0.13 0.00 0.00 55.73 55.75 1r21 s ARG 6 Cb -0.08 -0.19 -0.04 0.00 -1.56 0.00 0.00 34.95 33.09 1r21 s ARG 6 CO 0.01 -0.13 0.05 -0.51 -0.81 0.00 0.00 175.30 173.91 1r21 s LEU 7 N 0.83 3.80 -0.06 -0.88 1.43 -1.17 -2.67 118.68 119.97 1r21 s LEU 7 Ca -0.07 0.16 0.05 0.00 -1.03 0.00 0.00 54.13 53.24 1r21 s LEU 7 Cb -0.10 -1.92 -0.01 0.00 0.03 0.00 0.00 46.19 44.19 1r21 s LEU 7 CO -0.02 0.29 -0.22 -0.69 0.23 0.00 0.00 176.35 175.93 1r21 s VAL 8 N -0.31 1.82 -0.28 -1.59 1.01 -0.58 0.63 120.40 121.11 1r21 s VAL 8 Ca 0.08 -0.93 -0.03 0.00 0.00 0.00 0.00 61.98 61.10 1r21 s VAL 8 Cb -0.12 -1.56 0.03 0.00 0.00 0.00 0.00 36.38 34.74 1r21 s VAL 8 CO 0.02 0.51 -0.00 -0.89 0.00 0.00 0.00 175.10 174.74 1r21 s THR 9 N -0.01 3.19 0.00 3.92 2.01 -1.17 0.10 115.64 123.69 1r21 s THR 9 Ca -0.06 -1.09 -0.30 0.00 0.31 0.00 0.00 61.69 60.55 1r21 s THR 9 Cb -0.14 -2.71 -0.03 0.00 0.01 0.00 0.00 72.50 69.63 1r21 s THR 9 CO 0.04 0.04 1.00 -0.63 -0.69 0.00 0.00 174.62 174.38 1r21 s ILE 10 N 1.34 4.81 0.20 1.82 1.09 -0.52 -4.01 121.20 125.93 1r21 s ILE 10 Ca -0.01 2.02 -0.09 0.00 -1.10 0.00 0.00 60.65 61.46 1r21 s ILE 10 Cb -0.18 -4.29 0.13 0.00 -1.06 0.00 0.00 42.46 37.06 1r21 s ILE 10 CO -0.01 0.16 1.77 0.11 -0.10 0.00 0.00 174.94 176.86 1r21 h LYS 11 N 6.80 1.08 0.00 2.79 1.57 -1.87 -3.32 116.57 123.62 1r21 h LYS 11 Ca -0.41 -0.19 0.00 0.00 -1.87 0.00 0.00 60.65 58.18 1r21 h LYS 11 Cb 1.22 -0.18 0.00 0.00 0.08 0.00 0.00 32.23 33.35 1r21 h LYS 11 CO 0.75 0.88 0.00 -2.13 -0.57 0.00 0.00 179.45 178.38 1r21 n ARG 12 N -4.36 0.00 -3.64 3.15 0.63 -1.26 -4.87 116.66 106.31 1r21 n ARG 12 Ca 0.06 0.00 -0.06 0.00 -0.92 0.00 0.00 57.85 56.93 1r21 n ARG 12 Cb 0.17 0.00 -0.07 0.00 0.45 0.00 0.00 32.46 33.01 1r21 n ARG 12 CO 0.00 0.00 0.00 0.45 -2.51 0.00 0.00 177.63 175.57 1r21 s SER 13 N 1.20 -0.88 0.00 6.15 0.15 -1.26 -4.85 113.70 114.20 1r21 s SER 13 Ca 0.00 1.40 0.00 0.00 0.70 0.00 0.00 55.95 58.05 1r21 s SER 13 Cb 0.00 1.39 0.00 0.00 -1.71 0.00 0.00 66.02 65.70 1r21 s SER 13 CO 0.00 -0.22 0.00 0.61 1.20 0.00 0.00 173.24 174.83 1r21 n GLY 14 N 4.25 0.75 3.12 9.45 0.00 -1.26 -5.01 105.19 116.49 1r21 n GLY 14 Ca -0.20 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.55 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 -3.02 1.56 0.24 1.61 -7.23 -1.26 -5.12 120.40 107.18 1r21 s VAL 15 Ca 0.00 -0.74 -0.30 0.00 -1.81 0.00 0.00 61.98 59.13 1r21 s VAL 15 Cb 0.00 -1.37 -0.09 0.00 0.56 0.00 0.00 36.38 35.48 1r21 s VAL 15 CO 0.00 0.45 1.08 -1.81 -0.31 0.00 0.00 175.10 174.50 1r21 s ASP 16 N 0.43 7.32 0.21 4.85 1.01 -1.26 -4.28 116.67 124.96 1r21 s ASP 16 Ca -0.15 2.16 0.00 0.00 0.71 0.00 0.00 52.55 55.27 1r21 s ASP 16 Cb -0.16 -2.62 -0.00 0.00 1.01 0.00 0.00 42.92 41.15 1r21 s ASP 16 CO 0.06 -0.13 0.01 0.61 0.21 0.00 0.00 175.17 175.93 1r21 n GLY 17 N 1.54 3.90 3.72 0.21 0.00 -1.26 -4.88 105.19 108.43 1r21 n GLY 17 Ca 0.00 -2.24 -0.38 0.00 0.00 0.00 0.00 46.02 43.40 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 1.40 -3.97 1.61 -0.02 -1.26 -4.72 135.00 127.51 1r21 n PRO 18 Ca -0.08 0.53 -0.27 0.00 -2.02 0.00 0.00 63.50 61.65 1r21 n PRO 18 Cb 0.28 -2.50 -0.04 0.00 -0.02 0.00 0.00 33.50 31.21 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 -1.34 3.42 -0.53 6.00 3.76 -1.26 -3.04 115.29 122.30 1r21 s HIS 19 Ca 0.76 0.12 0.02 0.00 -0.15 0.00 0.00 55.06 55.81 1r21 s HIS 19 Cb -0.41 -1.66 0.13 0.00 1.11 0.00 0.00 32.58 31.76 1r21 s HIS 19 CO 0.46 0.53 0.28 0.12 -0.85 0.00 0.00 174.74 175.28 1r21 s PHE 20 N -1.68 3.27 0.50 1.40 5.36 0.21 -5.00 117.98 122.04 1r21 s PHE 20 Ca 0.34 -3.06 -0.23 0.00 -0.96 0.00 0.00 56.93 53.01 1r21 s PHE 20 Cb -0.11 -2.91 -0.07 0.00 -0.34 0.00 0.00 43.02 39.59 1r21 s PHE 20 CO 0.27 -0.78 1.38 -2.30 -1.46 0.00 0.00 175.22 172.33 1r21 n PRO 21 N 3.27 1.93 -3.50 10.12 -0.02 -1.26 -3.05 135.00 142.49 1r21 n PRO 21 Ca 0.05 0.70 -0.37 0.00 -2.02 0.00 0.00 63.50 61.86 1r21 n PRO 21 Cb 0.34 -2.58 -0.08 0.00 -0.02 0.00 0.00 33.50 31.16 1r21 n PRO 21 CO 0.00 0.00 0.00 -0.51 1.98 0.00 0.00 175.50 176.97 1r21 s LEU 22 N -3.01 4.16 0.00 2.45 1.43 -1.26 -4.90 118.68 117.56 1r21 s LEU 22 Ca 0.67 0.40 0.00 0.00 -1.03 0.00 0.00 54.13 54.17 1r21 s LEU 22 Cb -0.44 -2.36 0.00 0.00 0.03 0.00 0.00 46.19 43.42 1r21 s LEU 22 CO 0.53 0.01 0.00 -1.20 0.23 0.00 0.00 176.35 175.92 1r21 n SER 23 N 4.20 0.01 -4.23 2.29 7.64 -1.26 -5.00 113.62 117.27 1r21 n SER 23 Ca -0.11 -0.44 -0.22 0.00 1.01 0.00 0.00 58.87 59.10 1r21 n SER 23 Cb 0.51 0.87 -0.13 0.00 -1.01 0.00 0.00 64.21 64.46 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 -1.75 2.25 0.33 -3.43 1.43 -1.26 -5.02 118.68 111.24 1r21 s LEU 24 Ca 0.00 -0.61 0.26 0.00 -1.03 0.00 0.00 54.13 52.76 1r21 s LEU 24 Cb 0.00 -0.78 1.06 0.00 0.03 0.00 0.00 46.19 46.50 1r21 s LEU 24 CO 0.00 0.04 1.79 0.77 0.23 0.00 0.00 176.35 179.18 1r21 h SER 25 N 4.39 0.00 -3.54 2.29 4.64 -1.96 -3.41 113.55 115.97 1r21 h SER 25 Ca -0.43 0.00 -0.67 0.00 -0.47 0.00 0.00 61.79 60.22 1r21 h SER 25 Cb 1.18 0.00 -0.35 0.00 -0.31 0.00 0.00 62.40 62.92 1r21 h SER 25 CO 0.41 0.00 -0.80 0.42 -0.87 0.00 0.00 176.83 175.99 1r21 s THR 26 N -3.39 2.34 -0.17 2.95 -4.23 -1.26 -0.78 115.64 111.09 1r21 s THR 26 Ca 0.04 -1.27 -0.11 0.00 -1.18 0.00 0.00 61.69 59.16 1r21 s THR 26 Cb 0.09 -2.22 -0.05 0.00 1.34 0.00 0.00 72.50 71.67 1r21 s THR 26 CO 0.45 0.19 0.19 0.00 -0.54 0.00 0.00 174.62 174.92 1r21 s LEU 28 N 0.12 2.06 -0.02 0.00 2.96 -1.26 -0.97 118.68 121.58 1r21 s LEU 28 Ca 0.12 -0.51 -0.01 0.00 -0.22 0.00 0.00 54.13 53.51 1r21 s LEU 28 Cb -0.12 -1.36 -0.04 0.00 0.50 0.00 0.00 46.19 45.17 1r21 s LEU 28 CO 0.01 0.25 0.09 -0.36 -1.32 0.00 0.00 176.35 175.02 1r21 s PHE 29 N -0.19 3.33 0.00 5.38 0.40 0.97 0.13 117.98 128.00 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 -0.13 -1.77 0.00 0.00 0.51 0.00 0.00 43.02 41.63 1r21 s PHE 29 CO 0.03 0.57 0.00 0.41 0.70 0.00 0.00 175.22 176.93 1r21 n GLY 30 N 1.29 4.06 0.23 4.36 0.00 -1.09 -2.07 105.19 111.98 1r21 n GLY 30 Ca -0.14 -0.92 0.16 0.00 0.00 0.00 0.00 46.02 45.12 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 0.00 -7.16 1.61 2.43 -1.59 -2.12 114.38 107.54 1r21 h ARG 31 Ca 0.00 0.00 -0.51 0.00 -0.81 0.00 0.00 59.98 58.66 1r21 h ARG 31 Cb 0.00 0.00 0.09 0.00 -0.42 0.00 0.00 29.97 29.64 1r21 h ARG 31 CO 0.00 0.00 0.39 0.20 -1.51 0.00 0.00 179.97 179.05 1r21 s GLY 32 N -4.00 2.31 0.42 2.80 0.00 -1.26 -4.62 107.32 102.98 1r21 s GLY 32 Ca 0.02 0.63 0.13 0.00 0.00 0.00 0.00 44.72 45.51 1r21 s GLY 32 CO 0.51 0.98 1.94 1.19 0.00 0.00 0.00 173.10 177.73 1r21 h ILE 33 N 0.44 1.17 -0.03 0.90 6.09 -1.94 -1.22 117.51 122.92 1r21 h ILE 33 Ca -0.48 -0.79 0.01 0.00 -1.37 0.00 0.00 64.86 62.23 1r21 h ILE 33 Cb 1.25 1.40 -0.00 0.00 0.47 0.00 0.00 36.82 39.94 1r21 h ILE 33 CO 0.55 0.23 0.28 -0.08 -3.07 0.00 0.00 178.15 176.06 1r21 h GLU 34 N 0.03 0.00 -6.04 2.19 4.81 -1.92 -3.39 114.58 110.25 1r21 h GLU 34 Ca 0.00 0.00 -0.57 0.00 -0.13 0.00 0.00 59.36 58.67 1r21 h GLU 34 Cb 0.40 0.00 -0.06 0.00 0.63 0.00 0.00 28.75 29.73 1r21 h GLU 34 CO 0.03 0.00 0.28 0.00 -0.73 0.00 0.00 179.01 178.59 1r21 h ASP 36 N 7.06 1.10 -3.68 0.00 3.32 -1.65 -3.24 116.42 119.32 1r21 h ASP 36 Ca -0.35 -0.17 -0.78 0.00 0.02 0.00 0.00 57.03 55.74 1r21 h ASP 36 Cb 1.17 -0.29 -0.28 0.00 0.22 0.00 0.00 39.33 40.15 1r21 h ASP 36 CO 0.79 0.97 0.23 -0.63 -1.72 0.00 0.00 179.24 178.89 1r21 s ILE 37 N -5.55 5.60 0.22 0.35 1.01 0.35 -4.92 121.20 118.26 1r21 s ILE 37 Ca -0.12 -3.07 -0.30 0.00 0.00 0.00 0.00 60.65 57.15 1r21 s ILE 37 Cb 0.16 -4.42 -0.09 0.00 0.01 0.00 0.00 42.46 38.12 1r21 s ILE 37 CO 0.84 -1.10 1.36 -0.60 0.00 0.00 0.00 174.94 175.44 1r21 s ARG 38 N -0.66 4.34 -0.12 2.79 3.52 -1.23 -2.68 118.95 124.91 1r21 s ARG 38 Ca 0.25 2.15 0.02 0.00 -0.13 0.00 0.00 55.73 58.02 1r21 s ARG 38 Cb -0.10 -3.16 0.01 0.00 -1.56 0.00 0.00 34.95 30.14 1r21 s ARG 38 CO -0.09 -0.31 -0.20 0.42 -0.81 0.00 0.00 175.30 174.31 1r21 s ILE 39 N 0.04 1.87 -1.18 4.11 1.01 -0.80 -4.90 121.20 121.36 1r21 s ILE 39 Ca 0.57 -0.88 -0.16 0.00 0.00 0.00 0.00 60.65 60.19 1r21 s ILE 39 Cb -0.39 -1.66 0.14 0.00 0.01 0.00 0.00 42.46 40.56 1r21 s ILE 39 CO 0.40 0.51 1.46 -1.58 0.00 0.00 0.00 174.94 175.73 1r21 s GLN 40 N 0.79 3.97 -0.22 2.79 0.74 -1.26 -3.53 119.66 122.93 1r21 s GLN 40 Ca -0.09 -2.25 -0.11 0.00 0.05 0.00 0.00 55.36 52.96 1r21 s GLN 40 Cb -0.16 -5.16 0.08 0.00 1.10 0.00 0.00 33.01 28.87 1r21 s GLN 40 CO -0.00 -1.90 0.53 -1.17 -0.55 0.00 0.00 175.29 172.19 1r21 s LEU 41 N 2.52 -0.56 0.08 3.68 2.96 -1.26 -5.03 118.68 121.06 1r21 s LEU 41 Ca 0.44 1.18 0.18 0.00 -0.22 0.00 0.00 54.13 55.71 1r21 s LEU 41 Cb -0.01 1.78 0.75 0.00 0.50 0.00 0.00 46.19 49.21 1r21 s LEU 41 CO -0.00 -0.22 1.56 -0.81 -1.32 0.00 0.00 176.35 175.56 1r21 n PRO 42 N 4.57 0.06 -0.10 0.98 -0.04 -1.26 -2.32 135.00 136.90 1r21 n PRO 42 Ca -0.19 0.29 0.12 0.00 -0.04 0.00 0.00 63.50 63.68 1r21 n PRO 42 Cb 0.55 -1.61 0.27 0.00 -0.04 0.00 0.00 33.50 32.67 1r21 n PRO 42 CO 0.00 0.00 0.00 1.33 -0.04 0.00 0.00 175.50 176.79 1r21 n VAL 43 N -1.73 0.25 -3.86 0.52 0.24 -1.26 -4.90 118.33 107.59 1r21 n VAL 43 Ca 0.03 -0.52 -0.36 0.00 -2.04 0.00 0.00 64.34 61.45 1r21 n VAL 43 Cb 0.20 0.86 -0.07 0.00 -1.47 0.00 0.00 33.84 33.36 1r21 n VAL 43 CO 0.00 0.00 0.00 -0.69 -2.14 0.00 0.00 176.83 174.00 1r21 s VAL 44 N -1.75 5.40 0.65 3.34 1.01 -0.98 -4.95 120.40 123.11 1r21 s VAL 44 Ca 0.35 0.17 -0.11 0.00 0.00 0.00 0.00 61.98 62.39 1r21 s VAL 44 Cb 0.20 -3.38 -0.02 0.00 0.00 0.00 0.00 36.38 33.18 1r21 s VAL 44 CO 0.30 0.56 1.04 -0.44 0.00 0.00 0.00 175.10 176.56 1r21 s SER 45 N -0.57 5.90 0.33 3.32 0.01 -1.26 -4.43 113.70 117.00 1r21 s SER 45 Ca 0.12 1.51 0.02 0.00 1.31 0.00 0.00 55.95 58.92 1r21 s SER 45 Cb -0.12 -2.48 0.58 0.00 0.21 0.00 0.00 66.02 64.21 1r21 s SER 45 CO 0.02 -1.09 1.93 0.11 0.41 0.00 0.00 173.24 174.61 1r21 h LYS 46 N -0.42 0.72 -1.98 12.44 1.57 -1.92 -2.92 116.57 124.06 1r21 h LYS 46 Ca -0.44 -0.10 -0.56 0.00 -1.87 0.00 0.00 60.65 57.69 1r21 h LYS 46 Cb 1.20 -0.13 -0.42 0.00 0.08 0.00 0.00 32.23 32.96 1r21 h LYS 46 CO 0.60 0.59 -0.79 1.04 -0.57 0.00 0.00 179.45 180.31 1r21 n GLN 47 N -4.35 2.75 0.07 3.15 6.02 -1.25 -3.92 117.38 119.84 1r21 n GLN 47 Ca 0.04 -4.42 -0.13 0.00 -0.01 0.00 0.00 57.00 52.48 1r21 n GLN 47 Cb 0.15 -2.08 -0.07 0.00 1.02 0.00 0.00 30.24 29.26 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 2.90 -0.08 -3.59 1.08 2.76 -1.22 -3.40 115.15 113.60 1r21 h HIS 48 Ca 0.15 -0.00 -0.05 0.00 -2.20 0.00 0.00 60.37 58.27 1r21 h HIS 48 Cb 0.72 0.03 -0.09 0.00 1.55 0.00 0.00 27.41 29.62 1r21 h HIS 48 CO 0.75 -0.01 -0.09 0.00 -1.30 0.00 0.00 177.93 177.28 1r21 s LYS 50 N -4.00 0.27 -0.41 0.00 2.20 -0.71 -0.02 119.74 117.07 1r21 s LYS 50 Ca 0.21 0.49 -0.10 0.00 -0.36 0.00 0.00 55.97 56.21 1r21 s LYS 50 Cb -0.01 0.01 0.06 0.00 -1.51 0.00 0.00 37.83 36.38 1r21 s LYS 50 CO 0.08 -0.11 0.25 0.42 -0.36 0.00 0.00 175.35 175.63 1r21 s ILE 51 N 0.80 4.39 -0.31 5.43 1.01 -0.14 0.26 121.20 132.64 1r21 s ILE 51 Ca -0.05 -1.21 -0.23 0.00 0.00 0.00 0.00 60.65 59.16 1r21 s ILE 51 Cb -0.07 -3.61 -0.00 0.00 0.01 0.00 0.00 42.46 38.80 1r21 s ILE 51 CO -0.05 -0.42 0.75 -0.70 0.00 0.00 0.00 174.94 174.51 1r21 s GLU 52 N 1.48 3.93 -0.07 2.79 2.12 0.85 -1.35 118.70 128.45 1r21 s GLU 52 Ca 0.02 0.50 -0.24 0.00 0.36 0.00 0.00 54.97 55.61 1r21 s GLU 52 Cb -0.22 -3.73 -0.04 0.00 0.26 0.00 0.00 34.13 30.40 1r21 s GLU 52 CO 0.04 -0.66 0.71 0.42 -0.54 0.00 0.00 175.26 175.22 1r21 s ILE 53 N 2.88 5.04 0.53 -3.70 1.09 0.04 0.40 121.20 127.48 1r21 s ILE 53 Ca 0.30 1.47 0.03 0.00 -1.10 0.00 0.00 60.65 61.35 1r21 s ILE 53 Cb -0.14 -4.05 0.02 0.00 -1.06 0.00 0.00 42.46 37.22 1r21 s ILE 53 CO 0.13 0.24 0.20 -1.00 -0.10 0.00 0.00 174.94 174.41 1r21 s HIS 54 N 0.84 1.69 0.11 3.97 3.76 0.22 -4.82 115.29 121.07 1r21 s HIS 54 Ca 0.38 -0.92 -0.21 0.00 -0.15 0.00 0.00 55.06 54.16 1r21 s HIS 54 Cb -0.18 -1.74 -0.03 0.00 1.11 0.00 0.00 32.58 31.73 1r21 s HIS 54 CO 0.18 -0.13 1.05 0.39 -0.85 0.00 0.00 174.74 175.38 1r21 n GLU 55 N -1.53 -0.29 -1.26 1.40 -0.58 -1.26 -3.11 120.64 114.01 1r21 n GLU 55 Ca -0.12 1.03 0.03 0.00 -0.42 0.00 0.00 57.16 57.69 1r21 n GLU 55 Cb 0.66 -1.52 0.02 0.00 -0.57 0.00 0.00 31.44 30.03 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 -4.86 0.06 -3.69 3.49 6.02 -1.26 -4.87 117.38 112.27 1r21 n GLN 56 Ca 0.02 -1.84 -0.14 0.00 -0.01 0.00 0.00 57.00 55.03 1r21 n GLN 56 Cb 0.18 -0.16 -0.07 0.00 1.02 0.00 0.00 30.24 31.21 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 -0.12 0.82 -0.10 -1.09 2.56 -1.18 -5.13 118.70 114.46 1r21 s GLU 57 Ca 0.27 -0.18 -0.01 0.00 0.00 0.00 0.00 54.97 55.06 1r21 s GLU 57 Cb 0.31 0.37 -0.03 0.00 2.00 0.00 0.00 34.13 36.78 1r21 s GLU 57 CO -0.13 -0.25 -0.06 0.00 -0.56 0.00 0.00 175.26 174.26 1r21 s ALA 58 N -1.71 2.98 -0.06 6.30 0.00 -1.26 0.70 121.76 128.71 1r21 s ALA 58 Ca -0.10 -0.86 0.04 0.00 0.00 0.00 0.00 51.96 51.04 1r21 s ALA 58 Cb -0.03 -1.36 -0.00 0.00 0.00 0.00 0.00 23.12 21.73 1r21 s ALA 58 CO 0.03 0.43 -0.19 0.42 0.00 0.00 0.00 175.76 176.45 1r21 s ILE 59 N -0.34 1.64 0.32 0.00 1.09 0.16 -3.12 121.20 120.96 1r21 s ILE 59 Ca 0.05 -0.81 -0.12 0.00 -1.10 0.00 0.00 60.65 58.67 1r21 s ILE 59 Cb -0.12 -1.41 -0.08 0.00 -1.06 0.00 0.00 42.46 39.79 1r21 s ILE 59 CO 0.02 0.47 0.69 -0.22 -0.10 0.00 0.00 174.94 175.80 1r21 s LEU 60 N 0.14 4.02 -0.42 2.97 0.20 -0.95 0.29 118.68 124.94 1r21 s LEU 60 Ca -0.08 1.13 0.05 0.00 0.69 0.00 0.00 54.13 55.92 1r21 s LEU 60 Cb -0.14 -3.95 0.18 0.00 -0.43 0.00 0.00 46.19 41.86 1r21 s LEU 60 CO 0.04 -0.23 0.42 1.41 -0.29 0.00 0.00 176.35 177.71 1r21 n HIS 61 N -0.59 -1.31 -2.07 5.38 8.25 0.73 -2.76 115.22 122.86 1r21 n HIS 61 Ca 0.02 -3.05 -0.42 0.00 -0.26 0.00 0.00 57.72 54.02 1r21 n HIS 61 Cb 0.53 0.38 -0.03 0.00 1.12 0.00 0.00 29.99 32.00 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 -0.03 6.72 -0.10 0.41 3.84 -1.26 -1.74 114.94 122.78 1r21 s ASN 62 Ca 0.33 2.55 0.09 0.00 0.21 0.00 0.00 52.86 56.04 1r21 s ASN 62 Cb 0.06 -2.61 -0.13 0.00 -0.55 0.00 0.00 41.25 38.02 1r21 s ASN 62 CO -0.17 -0.68 0.05 0.49 -2.79 0.00 0.00 177.10 174.00 1r21 n PHE 63 N 2.93 0.00 -2.04 0.43 3.72 -0.40 -4.68 117.46 117.42 1r21 n PHE 63 Ca 0.09 0.00 -0.41 0.00 -0.05 0.00 0.00 57.45 57.07 1r21 n PHE 63 Cb 0.41 -0.50 -0.02 0.00 -0.94 0.00 0.00 39.48 38.43 1r21 n PHE 63 CO 0.00 0.00 0.00 0.45 -0.05 0.00 0.00 176.76 177.16 1r21 s SER 64 N -4.22 6.68 -0.21 4.37 0.15 -1.11 -4.95 113.70 114.41 1r21 s SER 64 Ca -0.05 2.65 -0.14 0.00 0.70 0.00 0.00 55.95 59.11 1r21 s SER 64 Cb 0.03 -2.63 -0.09 0.00 -1.71 0.00 0.00 66.02 61.63 1r21 s SER 64 CO 0.42 -0.67 -0.32 -1.54 1.20 0.00 0.00 173.24 172.34 1r21 n SER 65 N 2.12 1.81 -0.17 5.45 3.41 -1.26 -3.83 113.62 121.14 1r21 n SER 65 Ca 0.06 0.31 -0.08 0.00 -0.26 0.00 0.00 58.87 58.90 1r21 n SER 65 Cb 0.41 -0.73 0.01 0.00 -0.26 0.00 0.00 64.21 63.64 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 -0.91 1.19 -3.06 6.66 1.35 -2.02 -3.32 112.91 112.81 1r21 h THR 66 Ca -0.38 -0.55 -0.62 0.00 -0.55 0.00 0.00 66.41 64.31 1r21 h THR 66 Cb 1.29 0.63 -0.42 0.00 -1.73 0.00 0.00 68.15 67.93 1r21 h THR 66 CO -0.23 0.22 -0.61 0.54 -0.25 0.00 0.00 175.52 175.18 1r21 s ASN 67 N -5.89 4.49 0.46 5.36 4.22 -1.26 -5.10 114.94 117.22 1r21 s ASN 67 Ca -0.13 -3.68 -0.21 0.00 -2.14 0.00 0.00 52.86 46.70 1r21 s ASN 67 Cb 0.12 -1.53 -0.09 0.00 1.28 0.00 0.00 41.25 41.03 1r21 s ASN 67 CO 0.76 -0.11 1.05 -2.16 -2.04 0.00 0.00 177.10 174.60 1r21 s PRO 68 N -1.18 3.89 0.82 3.55 0.04 -1.25 -4.63 135.00 136.23 1r21 s PRO 68 Ca 0.24 1.42 -0.12 0.00 0.04 0.00 0.00 61.00 62.58 1r21 s PRO 68 Cb -0.07 -2.22 0.09 0.00 0.04 0.00 0.00 34.50 32.34 1r21 s PRO 68 CO -0.15 -0.37 1.14 0.99 0.04 0.00 0.00 177.00 178.66 1r21 s THR 69 N -1.88 2.55 0.18 1.26 2.01 -1.26 -4.75 115.64 113.74 1r21 s THR 69 Ca 0.65 0.20 0.09 0.00 0.31 0.00 0.00 61.69 62.94 1r21 s THR 69 Cb -0.18 -2.51 -0.04 0.00 0.01 0.00 0.00 72.50 69.78 1r21 s THR 69 CO 0.22 -0.21 -0.18 -1.10 -0.69 0.00 0.00 174.62 172.67 1r21 s GLN 70 N -4.52 1.30 -0.01 4.92 -0.21 0.38 -1.58 119.66 119.95 1r21 s GLN 70 Ca 0.67 -1.45 0.02 0.00 0.02 0.00 0.00 55.36 54.61 1r21 s GLN 70 Cb -0.22 -1.31 0.00 0.00 1.00 0.00 0.00 33.01 32.47 1r21 s GLN 70 CO 0.53 0.26 -0.05 0.54 -2.12 0.00 0.00 175.29 174.45 1r21 s VAL 71 N -2.21 0.44 -0.34 1.09 0.11 -0.04 0.16 120.40 119.61 1r21 s VAL 71 Ca 0.17 -0.20 0.00 0.00 -2.93 0.00 0.00 61.98 59.02 1r21 s VAL 71 Cb -0.05 -0.40 0.00 0.00 -1.53 0.00 0.00 36.38 34.40 1r21 s VAL 71 CO 0.07 0.14 0.00 0.59 -3.33 0.00 0.00 175.10 172.57 1r21 n ASN 72 N 3.19 -1.77 0.00 3.54 3.02 0.49 0.30 115.26 124.02 1r21 n ASN 72 Ca -0.16 0.08 0.00 0.00 -0.03 0.00 0.00 54.58 54.47 1r21 n ASN 72 Cb 0.56 -1.63 0.00 0.00 -0.61 0.00 0.00 39.78 38.10 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 0.10 0.98 3.92 7.41 0.00 -1.26 -5.06 105.19 111.28 1r21 n GLY 73 Ca -0.03 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.72 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 -1.76 4.60 -0.14 1.61 1.04 0.86 -5.04 113.70 114.86 1r21 s SER 74 Ca 0.00 0.57 -0.08 0.00 0.48 0.00 0.00 55.95 56.91 1r21 s SER 74 Cb 0.00 -1.12 -0.04 0.00 0.10 0.00 0.00 66.02 64.96 1r21 s SER 74 CO 0.00 -1.79 0.15 -0.69 0.98 0.00 0.00 173.24 171.89 1r21 s VAL 75 N -3.41 5.47 -0.30 5.02 1.01 -1.26 -0.86 120.40 126.06 1r21 s VAL 75 Ca 0.62 0.23 -0.10 0.00 0.00 0.00 0.00 61.98 62.72 1r21 s VAL 75 Cb -0.10 -3.43 -0.02 0.00 0.00 0.00 0.00 36.38 32.83 1r21 s VAL 75 CO 0.47 0.57 0.16 -0.63 0.00 0.00 0.00 175.10 175.66 1r21 s ILE 76 N -0.66 4.72 -0.13 2.22 1.01 -0.61 -4.88 121.20 122.87 1r21 s ILE 76 Ca 0.13 -0.31 -0.08 0.00 0.00 0.00 0.00 60.65 60.40 1r21 s ILE 76 Cb -0.12 -3.37 -0.26 0.00 0.01 0.00 0.00 42.46 38.73 1r21 s ILE 76 CO 0.03 0.11 0.36 -0.67 0.00 0.00 0.00 174.94 174.76 1r21 n ASP 77 N 5.00 2.11 -4.05 3.58 2.03 -1.26 -4.36 116.55 119.60 1r21 n ASP 77 Ca -0.14 0.23 -0.15 0.00 0.52 0.00 0.00 54.79 55.25 1r21 n ASP 77 Cb 0.50 -0.88 -0.10 0.00 -0.72 0.00 0.00 41.12 39.93 1r21 n ASP 77 CO 0.00 0.00 0.00 -1.61 -1.92 0.00 0.00 177.20 173.67 1r21 s GLU 78 N -2.54 1.36 0.36 -0.67 2.02 -1.26 -4.95 118.70 113.02 1r21 s GLU 78 Ca -0.23 -1.74 -0.27 0.00 0.02 0.00 0.00 54.97 52.75 1r21 s GLU 78 Cb 0.07 0.17 -0.12 0.00 0.10 0.00 0.00 34.13 34.35 1r21 s GLU 78 CO 0.76 -0.43 1.24 -2.30 0.02 0.00 0.00 175.26 174.55 1r21 n PRO 79 N -0.39 1.96 -3.88 0.39 -0.02 -1.26 -4.74 135.00 127.06 1r21 n PRO 79 Ca 0.03 0.69 -0.09 0.00 -2.02 0.00 0.00 63.50 62.10 1r21 n PRO 79 Cb 0.65 -2.27 -0.08 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 -1.12 0.14 0.10 -1.45 -7.23 -1.11 -5.00 120.40 104.72 1r21 s VAL 80 Ca 0.57 -1.11 -0.26 0.00 -1.81 0.00 0.00 61.98 59.37 1r21 s VAL 80 Cb -0.57 -1.15 -0.06 0.00 0.56 0.00 0.00 36.38 35.16 1r21 s VAL 80 CO 0.61 -0.61 0.82 -0.60 -0.31 0.00 0.00 175.10 175.00 1r21 s ARG 81 N -3.26 4.58 -0.07 4.82 3.52 -1.26 -2.23 118.95 125.04 1r21 s ARG 81 Ca 0.00 1.20 0.01 0.00 -0.13 0.00 0.00 55.73 56.81 1r21 s ARG 81 Cb 0.02 -3.34 -0.03 0.00 -1.56 0.00 0.00 34.95 30.05 1r21 s ARG 81 CO -0.08 0.36 -0.08 -0.51 -0.81 0.00 0.00 175.30 174.18 1r21 s LEU 82 N -0.39 3.13 0.31 -0.88 1.02 -1.18 -4.98 118.68 115.70 1r21 s LEU 82 Ca 0.40 -0.05 -0.08 0.00 0.02 0.00 0.00 54.13 54.42 1r21 s LEU 82 Cb -0.22 -1.68 -0.06 0.00 0.02 0.00 0.00 46.19 44.25 1r21 s LEU 82 CO 0.26 0.35 0.62 -0.54 0.02 0.00 0.00 176.35 177.06 1r21 s LYS 83 N -0.74 3.73 0.22 1.70 1.02 -1.26 -4.59 119.74 119.82 1r21 s LYS 83 Ca 0.11 0.24 -0.32 0.00 0.02 0.00 0.00 55.97 56.02 1r21 s LYS 83 Cb -0.11 -2.56 -0.13 0.00 -0.52 0.00 0.00 37.83 34.50 1r21 s LYS 83 CO 0.01 0.17 1.51 1.58 -0.92 0.00 0.00 175.35 177.70 1r21 n HIS 84 N -0.81 2.33 -0.00 3.18 -0.00 -1.26 -1.44 115.22 117.21 1r21 n HIS 84 Ca 0.00 0.33 0.00 0.00 -0.00 0.00 0.00 57.72 58.05 1r21 n HIS 84 Cb 0.54 -2.52 0.00 0.00 -0.00 0.00 0.00 29.99 28.00 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 2.71 0.10 3.77 1.57 0.00 -0.91 -4.99 105.19 107.44 1r21 n GLY 85 Ca 0.13 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.77 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 -2.20 6.69 -0.09 1.61 1.01 -0.52 -4.84 116.67 118.32 1r21 s ASP 86 Ca 0.00 2.26 0.03 0.00 0.71 0.00 0.00 52.55 55.54 1r21 s ASP 86 Cb 0.00 -2.61 -0.01 0.00 1.01 0.00 0.00 42.92 41.31 1r21 s ASP 86 CO 0.00 -0.55 -0.18 0.68 0.21 0.00 0.00 175.17 175.33 1r21 s VAL 87 N -1.44 2.68 -0.17 -1.27 -7.23 -1.26 -1.72 120.40 109.99 1r21 s VAL 87 Ca 0.55 -0.82 -0.07 0.00 -1.81 0.00 0.00 61.98 59.83 1r21 s VAL 87 Cb -0.29 -2.06 -0.04 0.00 0.56 0.00 0.00 36.38 34.55 1r21 s VAL 87 CO 0.36 0.55 0.08 -0.63 -0.31 0.00 0.00 175.10 175.15 1r21 s ILE 88 N 0.01 4.92 -0.07 -0.62 1.01 0.49 -0.38 121.20 126.56 1r21 s ILE 88 Ca -0.06 0.01 0.02 0.00 0.00 0.00 0.00 60.65 60.62 1r21 s ILE 88 Cb -0.15 -3.20 0.01 0.00 0.01 0.00 0.00 42.46 39.14 1r21 s ILE 88 CO 0.05 0.49 -0.12 -0.89 0.00 0.00 0.00 174.94 174.46 1r21 s THR 89 N 0.11 1.18 0.00 2.92 2.01 0.43 0.28 115.64 122.58 1r21 s THR 89 Ca 0.06 -0.49 0.00 0.00 0.31 0.00 0.00 61.69 61.56 1r21 s THR 89 Cb -0.12 -1.09 0.00 0.00 0.01 0.00 0.00 72.50 71.30 1r21 s THR 89 CO 0.00 0.37 0.00 -0.38 -0.69 0.00 0.00 174.62 173.92 1r21 n ILE 90 N 3.92 0.00 -0.14 1.82 2.08 0.39 0.14 119.36 127.58 1r21 n ILE 90 Ca -0.22 0.00 -0.10 0.00 0.56 0.00 0.00 62.75 63.00 1r21 n ILE 90 Cb 0.52 0.00 -0.01 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 -1.91 -3.39 117.51 116.88 1r21 h ILE 91 Ca 0.00 -0.81 -0.01 0.00 1.00 0.00 0.00 64.86 65.04 1r21 h ILE 91 Cb 0.00 0.98 -0.02 0.00 -0.74 0.00 0.00 36.82 37.04 1r21 h ILE 91 CO 0.00 0.28 -0.48 -0.67 0.00 0.00 0.00 178.15 177.28 1r21 n ASP 92 N -4.54 0.04 -4.02 1.72 2.03 -1.26 -5.10 116.55 105.42 1r21 n ASP 92 Ca -0.00 -1.92 -0.14 0.00 0.52 0.00 0.00 54.79 53.24 1r21 n ASP 92 Cb 0.21 -0.19 -0.13 0.00 -0.72 0.00 0.00 41.12 40.30 1r21 n ASP 92 CO 0.00 0.00 0.00 -0.13 -1.92 0.00 0.00 177.20 175.15 1r21 s ARG 93 N 0.00 0.49 -0.11 -0.67 0.52 -1.26 -4.98 118.95 112.93 1r21 s ARG 93 Ca 0.02 -0.54 -0.02 0.00 -0.52 0.00 0.00 55.73 54.67 1r21 s ARG 93 Cb 0.02 -0.34 -0.03 0.00 0.52 0.00 0.00 34.95 35.12 1r21 s ARG 93 CO -0.01 0.07 -0.04 -1.54 0.02 0.00 0.00 175.30 173.80 1r21 s SER 94 N -1.03 4.82 -0.04 0.23 1.04 -1.25 -0.46 113.70 117.01 1r21 s SER 94 Ca -0.05 -0.03 0.05 0.00 0.48 0.00 0.00 55.95 56.40 1r21 s SER 94 Cb -0.07 -1.48 -0.01 0.00 0.10 0.00 0.00 66.02 64.56 1r21 s SER 94 CO 0.00 0.29 -0.21 -0.36 0.98 0.00 0.00 173.24 173.94 1r21 s PHE 95 N -0.34 2.00 -0.15 5.02 0.40 0.80 -1.44 117.98 124.27 1r21 s PHE 95 Ca 0.06 -0.55 -0.03 0.00 -0.60 0.00 0.00 56.93 55.81 1r21 s PHE 95 Cb -0.12 -1.32 -0.02 0.00 0.51 0.00 0.00 43.02 42.06 1r21 s PHE 95 CO 0.02 -0.16 -0.06 1.03 0.70 0.00 0.00 175.22 176.76 1r21 s ARG 96 N -0.14 3.61 -0.40 0.44 0.52 0.29 0.18 118.95 123.45 1r21 s ARG 96 Ca -0.01 -0.55 -0.12 0.00 -0.52 0.00 0.00 55.73 54.53 1r21 s ARG 96 Cb -0.12 -2.85 0.04 0.00 0.52 0.00 0.00 34.95 32.55 1r21 s ARG 96 CO 0.02 0.24 0.26 -0.47 0.02 0.00 0.00 175.30 175.37 1r21 s TYR 97 N 0.34 3.26 -0.15 -0.53 5.04 -0.70 -1.52 117.35 123.10 1r21 s TYR 97 Ca -0.06 -1.04 0.00 0.00 -2.44 0.00 0.00 57.07 53.54 1r21 s TYR 97 Cb -0.15 -2.68 -0.01 0.00 0.35 0.00 0.00 41.96 39.48 1r21 s TYR 97 CO 0.04 -0.71 -0.14 -1.21 -1.34 0.00 0.00 175.55 172.18 1r21 s GLU 98 N 1.55 3.27 -0.50 4.97 2.02 -1.09 -2.14 118.70 126.79 1r21 s GLU 98 Ca 0.03 -0.73 -0.02 0.00 0.02 0.00 0.00 54.97 54.26 1r21 s GLU 98 Cb -0.21 -2.63 0.13 0.00 0.10 0.00 0.00 34.13 31.52 1r21 s GLU 98 CO 0.06 0.07 0.30 1.21 0.02 0.00 0.00 175.26 176.92 1r21 s ASN 99 N 0.69 5.21 0.00 -0.19 3.84 -1.26 -2.43 114.94 120.79 1r21 s ASN 99 Ca -0.07 -2.39 0.00 0.00 0.21 0.00 0.00 52.86 50.61 1r21 s ASN 99 Cb -0.16 -1.83 0.00 0.00 -0.55 0.00 0.00 41.25 38.72 1r21 s ASN 99 CO 0.02 -0.46 0.49 -0.62 -2.79 0.00 0.00 177.10 173.74