#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 3.33 0.49 1.12 1.48 -1.26 -5.07 118.94 119.03 1r21 s TRP 2 Ca 0.00 0.35 -0.22 0.00 -1.06 0.00 0.00 56.10 55.17 1r21 s TRP 2 Cb 0.00 -2.24 -0.07 0.00 -1.16 0.00 0.00 33.47 30.00 1r21 s TRP 2 CO 0.00 -0.26 1.14 -1.25 -4.06 0.00 0.00 176.95 172.52 1r21 s PRO 3 N -4.55 3.64 -0.14 3.25 0.04 -1.26 -4.96 135.00 131.02 1r21 s PRO 3 Ca 0.47 1.69 0.16 0.00 0.04 0.00 0.00 61.00 63.36 1r21 s PRO 3 Cb -0.10 -2.26 0.42 0.00 0.04 0.00 0.00 34.50 32.59 1r21 s PRO 3 CO 0.39 -0.63 1.31 0.25 0.04 0.00 0.00 177.00 178.35 1r21 n THR 4 N -0.77 2.01 -4.33 1.26 -2.24 -1.26 -4.98 114.28 103.97 1r21 n THR 4 Ca 0.09 -1.90 -0.34 0.00 -2.27 0.00 0.00 64.05 59.62 1r21 n THR 4 Cb 0.49 -0.16 -0.10 0.00 -2.10 0.00 0.00 70.33 68.46 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 -2.63 3.33 -0.03 -0.78 0.52 -1.26 -1.51 118.95 116.60 1r21 s ARG 5 Ca 0.36 -0.43 0.03 0.00 -0.52 0.00 0.00 55.73 55.17 1r21 s ARG 5 Cb 0.29 -2.89 -0.00 0.00 0.52 0.00 0.00 34.95 32.87 1r21 s ARG 5 CO 0.07 0.51 -0.12 1.03 0.02 0.00 0.00 175.30 176.81 1r21 s ARG 6 N -0.34 1.17 -0.09 3.54 0.52 -1.01 -3.24 118.95 119.51 1r21 s ARG 6 Ca 0.07 -0.40 0.04 0.00 -0.52 0.00 0.00 55.73 54.92 1r21 s ARG 6 Cb -0.12 -1.07 -0.01 0.00 0.52 0.00 0.00 34.95 34.27 1r21 s ARG 6 CO 0.02 0.17 -0.22 -1.17 0.02 0.00 0.00 175.30 174.12 1r21 s LEU 7 N 0.09 2.22 0.08 2.53 2.96 -1.12 -2.57 118.68 122.86 1r21 s LEU 7 Ca -0.02 -0.49 0.05 0.00 -0.22 0.00 0.00 54.13 53.45 1r21 s LEU 7 Cb -0.09 -1.44 -0.03 0.00 0.50 0.00 0.00 46.19 45.13 1r21 s LEU 7 CO 0.01 0.20 -0.14 -0.69 -1.32 0.00 0.00 176.35 174.40 1r21 s VAL 8 N 0.12 1.17 0.51 1.68 1.01 -0.59 0.89 120.40 125.19 1r21 s VAL 8 Ca -0.11 -1.39 -0.06 0.00 0.00 0.00 0.00 61.98 60.42 1r21 s VAL 8 Cb -0.16 -1.18 -0.03 0.00 0.00 0.00 0.00 36.38 35.02 1r21 s VAL 8 CO 0.06 -0.26 0.82 -0.89 0.00 0.00 0.00 175.10 174.83 1r21 s THR 9 N -1.45 4.60 -0.10 3.92 2.01 -1.21 0.32 115.64 123.72 1r21 s THR 9 Ca 0.00 0.18 -0.01 0.00 0.31 0.00 0.00 61.69 62.18 1r21 s THR 9 Cb -0.09 -3.76 -0.03 0.00 0.01 0.00 0.00 72.50 68.63 1r21 s THR 9 CO 0.02 -0.77 -0.07 -0.63 -0.69 0.00 0.00 174.62 172.49 1r21 s ILE 10 N -2.82 3.70 0.00 1.82 1.01 -1.15 -3.97 121.20 119.79 1r21 s ILE 10 Ca 0.49 -0.46 0.00 0.00 0.00 0.00 0.00 60.65 60.68 1r21 s ILE 10 Cb -0.10 -2.55 0.00 0.00 0.01 0.00 0.00 42.46 39.82 1r21 s ILE 10 CO 0.45 0.56 0.00 0.29 0.00 0.00 0.00 174.94 176.24 1r21 n LYS 11 N 2.73 0.28 0.00 2.79 5.02 -1.26 0.35 118.16 128.07 1r21 n LYS 11 Ca -0.18 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.11 1r21 n LYS 11 Cb 0.53 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.54 1r21 n LYS 11 CO 0.00 0.00 0.00 -2.13 -0.52 0.00 0.00 177.40 174.75 1r21 n ARG 12 N -0.77 0.00 -0.34 1.97 0.63 -1.26 -1.10 116.66 115.79 1r21 n ARG 12 Ca 0.00 0.00 -0.03 0.00 -0.92 0.00 0.00 57.85 56.90 1r21 n ARG 12 Cb 0.00 0.00 0.09 0.00 0.45 0.00 0.00 32.46 33.00 1r21 n ARG 12 CO 0.00 0.00 0.00 0.77 -2.51 0.00 0.00 177.63 175.89 1r21 h SER 13 N 0.00 1.07 0.00 6.15 0.02 -1.99 -3.45 113.55 115.36 1r21 h SER 13 Ca 0.00 -0.04 0.00 0.00 -0.84 0.00 0.00 61.79 60.91 1r21 h SER 13 Cb 0.00 -0.27 0.00 0.00 0.14 0.00 0.00 62.40 62.27 1r21 h SER 13 CO 0.00 0.78 0.00 0.61 -1.14 0.00 0.00 176.83 177.08 1r21 n GLY 14 N -1.33 4.60 2.62 -3.77 0.00 -0.26 -4.87 105.19 102.17 1r21 n GLY 14 Ca 0.10 -0.88 -0.29 0.00 0.00 0.00 0.00 46.02 44.95 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 3.46 0.73 0.00 1.61 -7.23 1.10 -4.18 120.40 115.89 1r21 s VAL 15 Ca 0.00 -1.85 0.00 0.00 -1.81 0.00 0.00 61.98 58.32 1r21 s VAL 15 Cb 0.00 -1.53 0.00 0.00 0.56 0.00 0.00 36.38 35.41 1r21 s VAL 15 CO 0.00 -0.86 0.00 -0.67 -0.31 0.00 0.00 175.10 173.26 1r21 n ASP 16 N 4.16 -0.89 0.00 4.85 -0.08 -0.79 -4.11 116.55 119.69 1r21 n ASP 16 Ca 0.06 -0.44 0.00 0.00 -1.51 0.00 0.00 54.79 52.90 1r21 n ASP 16 Cb 0.38 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.84 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 2.49 2.14 3.80 0.27 0.00 -1.26 -4.77 105.19 107.86 1r21 n GLY 17 Ca 0.00 -0.70 -0.33 0.00 0.00 0.00 0.00 46.02 44.98 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 0.00 3.45 0.31 1.61 0.04 -1.26 -4.94 135.00 134.21 1r21 s PRO 18 Ca 0.00 1.32 0.10 0.00 0.04 0.00 0.00 61.00 62.46 1r21 s PRO 18 Cb 0.00 -2.04 -0.05 0.00 0.04 0.00 0.00 34.50 32.44 1r21 s PRO 18 CO 0.00 -0.72 -0.09 -1.01 0.04 0.00 0.00 177.00 175.22 1r21 s HIS 19 N -2.21 2.44 -0.42 0.56 3.76 -1.26 -3.33 115.29 114.83 1r21 s HIS 19 Ca 0.66 -0.39 0.02 0.00 -0.15 0.00 0.00 55.06 55.20 1r21 s HIS 19 Cb -0.17 -1.25 0.13 0.00 1.11 0.00 0.00 32.58 32.39 1r21 s HIS 19 CO 0.30 0.61 0.21 0.12 -0.85 0.00 0.00 174.74 175.13 1r21 s PHE 20 N -2.51 2.20 0.54 1.40 5.36 0.26 -4.99 117.98 120.23 1r21 s PHE 20 Ca 0.32 -2.46 -0.22 0.00 -0.96 0.00 0.00 56.93 53.62 1r21 s PHE 20 Cb -0.02 -2.05 -0.05 0.00 -0.34 0.00 0.00 43.02 40.57 1r21 s PHE 20 CO 0.17 -0.80 1.37 -2.14 -1.46 0.00 0.00 175.22 172.36 1r21 s PRO 21 N 0.49 3.15 -0.36 10.12 0.02 -1.26 -2.81 135.00 144.35 1r21 s PRO 21 Ca 0.16 2.26 -0.14 0.00 0.02 0.00 0.00 61.00 63.29 1r21 s PRO 21 Cb -0.23 -2.27 -0.01 0.00 0.02 0.00 0.00 34.50 32.01 1r21 s PRO 21 CO -0.04 -1.19 0.30 -0.51 -0.33 0.00 0.00 177.00 175.24 1r21 s LEU 22 N -3.50 4.60 0.00 -5.54 1.02 -1.20 -4.87 118.68 109.18 1r21 s LEU 22 Ca 0.71 -0.44 0.11 0.00 0.02 0.00 0.00 54.13 54.54 1r21 s LEU 22 Cb -0.41 -2.23 0.04 0.00 0.02 0.00 0.00 46.19 43.61 1r21 s LEU 22 CO 0.49 -0.32 0.76 -1.54 0.02 0.00 0.00 176.35 175.75 1r21 n SER 23 N 5.25 1.60 -4.30 2.29 3.41 -1.26 -4.61 113.62 116.00 1r21 n SER 23 Ca -0.11 -1.30 -0.23 0.00 -0.26 0.00 0.00 58.87 56.97 1r21 n SER 23 Cb 0.49 0.24 -0.12 0.00 -0.26 0.00 0.00 64.21 64.56 1r21 n SER 23 CO 0.00 0.00 0.00 -0.76 -0.16 0.00 0.00 175.04 174.12 1r21 s LEU 24 N -1.32 2.34 0.00 1.04 1.43 -1.26 -5.01 118.68 115.89 1r21 s LEU 24 Ca 0.11 -0.74 0.30 0.00 -1.03 0.00 0.00 54.13 52.77 1r21 s LEU 24 Cb 0.09 -0.86 1.58 0.00 0.03 0.00 0.00 46.19 47.03 1r21 s LEU 24 CO 0.21 0.03 2.05 -1.54 0.23 0.00 0.00 176.35 177.33 1r21 n SER 25 N 0.85 0.00 -3.79 2.29 3.41 -1.26 -4.59 113.62 110.52 1r21 n SER 25 Ca -0.18 -0.38 -0.26 0.00 -0.26 0.00 0.00 58.87 57.79 1r21 n SER 25 Cb 0.55 -0.20 -0.17 0.00 -0.26 0.00 0.00 64.21 64.13 1r21 n SER 25 CO 0.00 0.00 0.00 0.42 -0.16 0.00 0.00 175.04 175.30 1r21 s THR 26 N -2.40 0.64 -0.20 6.66 -4.23 -1.26 -0.15 115.64 114.70 1r21 s THR 26 Ca 0.33 -0.34 -0.09 0.00 -1.18 0.00 0.00 61.69 60.41 1r21 s THR 26 Cb 0.20 -0.93 -0.05 0.00 1.34 0.00 0.00 72.50 73.07 1r21 s THR 26 CO 0.42 0.06 0.11 0.00 -0.54 0.00 0.00 174.62 174.66 1r21 s LEU 28 N 0.45 2.03 -0.02 0.00 2.96 -1.26 0.34 118.68 123.17 1r21 s LEU 28 Ca 0.06 -0.44 -0.01 0.00 -0.22 0.00 0.00 54.13 53.53 1r21 s LEU 28 Cb -0.12 -1.22 -0.04 0.00 0.50 0.00 0.00 46.19 45.32 1r21 s LEU 28 CO -0.01 0.24 0.06 -0.36 -1.32 0.00 0.00 176.35 174.96 1r21 s PHE 29 N -0.28 3.24 0.00 5.38 0.40 0.27 0.18 117.98 127.17 1r21 s PHE 29 Ca 0.02 0.20 0.00 0.00 -0.60 0.00 0.00 56.93 56.54 1r21 s PHE 29 Cb -0.11 -1.74 0.00 0.00 0.51 0.00 0.00 43.02 41.67 1r21 s PHE 29 CO 0.01 0.53 0.00 0.41 0.70 0.00 0.00 175.22 176.88 1r21 n GLY 30 N 1.43 2.57 0.27 4.36 0.00 -1.07 -2.21 105.19 110.53 1r21 n GLY 30 Ca -0.15 -1.07 -0.07 0.00 0.00 0.00 0.00 46.02 44.73 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 0.80 -7.04 1.61 3.08 -1.57 -0.02 114.38 111.24 1r21 h ARG 31 Ca 0.00 -0.30 -0.52 0.00 0.07 0.00 0.00 59.98 59.23 1r21 h ARG 31 Cb 0.00 -0.05 0.08 0.00 0.08 0.00 0.00 29.97 30.09 1r21 h ARG 31 CO 0.00 0.92 0.49 0.20 -1.07 0.00 0.00 179.97 180.51 1r21 s GLY 32 N -3.81 2.77 0.29 0.04 0.00 -1.26 -4.59 107.32 100.76 1r21 s GLY 32 Ca -0.10 0.99 -0.01 0.00 0.00 0.00 0.00 44.72 45.61 1r21 s GLY 32 CO 0.83 1.43 1.84 1.19 0.00 0.00 0.00 173.10 178.39 1r21 h ILE 33 N 1.53 1.22 -0.47 0.90 2.10 -1.95 -1.95 117.51 118.89 1r21 h ILE 33 Ca -0.50 -0.78 0.14 0.00 1.08 0.00 0.00 64.86 64.79 1r21 h ILE 33 Cb 1.27 0.66 -0.02 0.00 -1.09 0.00 0.00 36.82 37.64 1r21 h ILE 33 CO 0.58 0.29 0.83 -0.08 -1.08 0.00 0.00 178.15 178.70 1r21 h GLU 34 N 0.79 0.00 -6.54 2.19 4.57 -1.95 -3.38 114.58 110.26 1r21 h GLU 34 Ca 0.18 0.00 -0.53 0.00 -1.18 0.00 0.00 59.36 57.83 1r21 h GLU 34 Cb 0.27 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.87 1r21 h GLU 34 CO -0.00 0.00 0.54 0.00 -1.18 0.00 0.00 179.01 178.36 1r21 h ASP 36 N 6.28 0.79 -3.93 0.00 3.58 -1.49 -3.27 116.42 118.39 1r21 h ASP 36 Ca -0.42 -0.08 -0.73 0.00 0.42 0.00 0.00 57.03 56.21 1r21 h ASP 36 Cb 1.21 -0.20 -0.32 0.00 1.72 0.00 0.00 39.33 41.74 1r21 h ASP 36 CO 0.78 0.68 -0.15 -0.63 -2.88 0.00 0.00 179.24 177.04 1r21 s ILE 37 N -5.49 4.46 0.17 2.25 -1.09 0.48 -4.88 121.20 117.10 1r21 s ILE 37 Ca -0.10 -3.00 -0.30 0.00 -2.23 0.00 0.00 60.65 55.02 1r21 s ILE 37 Cb 0.16 -3.82 -0.08 0.00 -1.58 0.00 0.00 42.46 37.15 1r21 s ILE 37 CO 0.79 -0.97 1.20 -0.60 -1.23 0.00 0.00 174.94 174.13 1r21 s ARG 38 N -0.27 4.48 -0.10 2.79 3.52 -1.23 -2.61 118.95 125.52 1r21 s ARG 38 Ca 0.20 1.87 0.02 0.00 -0.13 0.00 0.00 55.73 57.69 1r21 s ARG 38 Cb -0.15 -3.25 0.01 0.00 -1.56 0.00 0.00 34.95 30.00 1r21 s ARG 38 CO -0.06 -0.11 -0.16 0.42 -0.81 0.00 0.00 175.30 174.57 1r21 s ILE 39 N 0.06 1.56 -1.15 4.11 1.01 -0.02 -4.90 121.20 121.87 1r21 s ILE 39 Ca 0.54 -0.69 -0.12 0.00 0.00 0.00 0.00 60.65 60.37 1r21 s ILE 39 Cb -0.32 -1.41 0.22 0.00 0.01 0.00 0.00 42.46 40.96 1r21 s ILE 39 CO 0.36 0.45 1.28 -1.58 0.00 0.00 0.00 174.94 175.44 1r21 s GLN 40 N 0.83 4.11 -0.27 2.79 0.74 -1.26 -3.85 119.66 122.75 1r21 s GLN 40 Ca -0.10 -2.82 -0.06 0.00 0.05 0.00 0.00 55.36 52.44 1r21 s GLN 40 Cb -0.16 -4.83 0.14 0.00 1.10 0.00 0.00 33.01 29.26 1r21 s GLN 40 CO 0.01 -1.54 0.54 -1.17 -0.55 0.00 0.00 175.29 172.58 1r21 s LEU 41 N 0.41 -1.00 0.45 3.68 2.96 -1.26 -5.04 118.68 118.88 1r21 s LEU 41 Ca 0.37 1.05 0.20 0.00 -0.22 0.00 0.00 54.13 55.52 1r21 s LEU 41 Cb -0.06 1.85 1.16 0.00 0.50 0.00 0.00 46.19 49.64 1r21 s LEU 41 CO -0.04 -0.25 1.89 -0.65 -1.32 0.00 0.00 176.35 175.99 1r21 h PRO 42 N 8.07 0.30 -0.55 0.98 0.11 -2.01 -0.67 132.00 138.24 1r21 h PRO 42 Ca -0.19 -0.02 -0.04 0.00 0.11 0.00 0.00 66.00 65.86 1r21 h PRO 42 Cb 1.13 -0.07 -0.03 0.00 0.11 0.00 0.00 31.00 32.14 1r21 h PRO 42 CO 0.17 0.20 0.18 -0.39 -0.21 0.00 0.00 178.00 177.96 1r21 h VAL 43 N 0.31 1.21 -3.52 3.15 -1.51 -1.99 -3.42 116.25 110.48 1r21 h VAL 43 Ca 0.41 -0.71 -0.52 0.00 -1.23 0.00 0.00 66.70 64.65 1r21 h VAL 43 Cb 1.14 0.59 0.02 0.00 -2.13 0.00 0.00 31.29 30.92 1r21 h VAL 43 CO -0.12 0.27 0.57 -0.69 -1.23 0.00 0.00 177.57 176.38 1r21 s VAL 44 N -5.31 3.43 0.92 7.19 1.01 -0.26 -4.99 120.40 122.40 1r21 s VAL 44 Ca -0.10 1.24 -0.12 0.00 0.00 0.00 0.00 61.98 63.00 1r21 s VAL 44 Cb 0.16 -3.79 0.15 0.00 0.00 0.00 0.00 36.38 32.89 1r21 s VAL 44 CO 0.79 0.21 1.13 -0.44 0.00 0.00 0.00 175.10 176.80 1r21 s SER 45 N 0.02 3.38 0.28 3.32 0.01 -1.26 -4.49 113.70 114.96 1r21 s SER 45 Ca 0.52 0.98 -0.02 0.00 1.31 0.00 0.00 55.95 58.75 1r21 s SER 45 Cb -0.34 -1.57 0.39 0.00 0.21 0.00 0.00 66.02 64.71 1r21 s SER 45 CO 0.38 -2.63 1.83 0.11 0.41 0.00 0.00 173.24 173.35 1r21 h LYS 46 N -1.55 0.87 -2.03 12.44 1.57 -1.93 -2.61 116.57 123.33 1r21 h LYS 46 Ca -0.51 -0.17 -0.51 0.00 -1.87 0.00 0.00 60.65 57.59 1r21 h LYS 46 Cb 1.33 -0.14 -0.41 0.00 0.08 0.00 0.00 32.23 33.10 1r21 h LYS 46 CO 0.61 0.76 -1.02 1.04 -0.57 0.00 0.00 179.45 180.27 1r21 n GLN 47 N -4.29 1.72 0.03 3.15 6.02 -1.26 -3.93 117.38 118.82 1r21 n GLN 47 Ca 0.04 -3.85 -0.11 0.00 -0.01 0.00 0.00 57.00 53.08 1r21 n GLN 47 Cb 0.21 -1.86 -0.06 0.00 1.02 0.00 0.00 30.24 29.55 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 2.98 -0.09 -3.38 1.08 2.76 -1.43 -3.38 115.15 113.69 1r21 h HIS 48 Ca 0.10 0.01 -0.08 0.00 -2.20 0.00 0.00 60.37 58.20 1r21 h HIS 48 Cb 0.84 0.05 -0.16 0.00 1.55 0.00 0.00 27.41 29.69 1r21 h HIS 48 CO 0.58 -0.06 -0.23 0.00 -1.30 0.00 0.00 177.93 176.92 1r21 s LYS 50 N -2.96 0.10 -0.43 0.00 2.20 -0.71 0.94 119.74 118.88 1r21 s LYS 50 Ca -0.02 0.20 -0.12 0.00 -0.36 0.00 0.00 55.97 55.67 1r21 s LYS 50 Cb 0.01 -0.45 0.06 0.00 -1.51 0.00 0.00 37.83 35.94 1r21 s LYS 50 CO -0.06 -0.22 0.30 0.42 -0.36 0.00 0.00 175.35 175.44 1r21 s ILE 51 N 1.45 4.72 -0.15 5.43 1.01 0.15 0.31 121.20 134.12 1r21 s ILE 51 Ca -0.04 -1.14 -0.29 0.00 0.00 0.00 0.00 60.65 59.18 1r21 s ILE 51 Cb -0.13 -3.80 -0.00 0.00 0.01 0.00 0.00 42.46 38.54 1r21 s ILE 51 CO -0.03 -0.47 1.03 -0.70 0.00 0.00 0.00 174.94 174.77 1r21 s GLU 52 N 1.54 4.36 -0.20 2.79 2.12 1.05 -0.85 118.70 129.51 1r21 s GLU 52 Ca 0.03 1.40 -0.17 0.00 0.36 0.00 0.00 54.97 56.59 1r21 s GLU 52 Cb -0.23 -3.58 -0.04 0.00 0.26 0.00 0.00 34.13 30.54 1r21 s GLU 52 CO 0.05 -0.45 0.46 0.42 -0.54 0.00 0.00 175.26 175.21 1r21 s ILE 53 N 2.49 5.15 0.49 -3.70 1.09 0.79 0.17 121.20 127.69 1r21 s ILE 53 Ca 0.47 0.84 0.07 0.00 -1.10 0.00 0.00 60.65 60.93 1r21 s ILE 53 Cb -0.17 -3.79 0.02 0.00 -1.06 0.00 0.00 42.46 37.46 1r21 s ILE 53 CO 0.14 0.22 0.48 -1.00 -0.10 0.00 0.00 174.94 174.67 1r21 s HIS 54 N 1.45 2.13 0.34 3.97 3.76 0.71 -4.70 115.29 122.95 1r21 s HIS 54 Ca 0.22 -0.64 0.12 0.00 -0.15 0.00 0.00 55.06 54.61 1r21 s HIS 54 Cb -0.15 -2.12 1.05 0.00 1.11 0.00 0.00 32.58 32.47 1r21 s HIS 54 CO 0.09 -0.46 1.59 0.93 -0.85 0.00 0.00 174.74 176.05 1r21 h GLU 55 N 0.75 0.06 0.00 1.40 5.08 -1.98 -3.02 114.58 116.86 1r21 h GLU 55 Ca -0.38 -0.00 -0.04 0.00 -1.00 0.00 0.00 59.36 57.94 1r21 h GLU 55 Cb 1.28 -0.01 -0.08 0.00 0.50 0.00 0.00 28.75 30.44 1r21 h GLU 55 CO 0.53 0.04 -0.52 1.04 -1.00 0.00 0.00 179.01 179.10 1r21 n GLN 56 N -5.32 0.00 -3.72 2.33 6.02 -1.26 -5.11 117.38 110.32 1r21 n GLN 56 Ca 0.31 -1.05 -0.13 0.00 -0.01 0.00 0.00 57.00 56.12 1r21 n GLN 56 Cb 1.01 -0.27 -0.08 0.00 1.02 0.00 0.00 30.24 31.92 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 0.78 -0.10 -1.09 2.56 -1.14 -5.11 118.70 114.61 1r21 s GLU 57 Ca 0.07 -0.28 0.01 0.00 0.00 0.00 0.00 54.97 54.77 1r21 s GLU 57 Cb 0.08 0.35 -0.02 0.00 2.00 0.00 0.00 34.13 36.53 1r21 s GLU 57 CO -0.03 -0.24 -0.13 0.00 -0.56 0.00 0.00 175.26 174.30 1r21 s ALA 58 N -1.87 2.66 -0.09 6.30 0.00 -1.26 0.25 121.76 127.76 1r21 s ALA 58 Ca -0.09 -0.92 0.03 0.00 0.00 0.00 0.00 51.96 50.97 1r21 s ALA 58 Cb -0.03 -1.13 0.01 0.00 0.00 0.00 0.00 23.12 21.97 1r21 s ALA 58 CO 0.01 0.38 -0.18 0.42 0.00 0.00 0.00 175.76 176.39 1r21 s ILE 59 N -0.10 1.60 0.36 0.00 1.09 0.46 -2.87 121.20 121.74 1r21 s ILE 59 Ca -0.02 -0.74 -0.25 0.00 -1.10 0.00 0.00 60.65 58.54 1r21 s ILE 59 Cb -0.14 -1.42 -0.09 0.00 -1.06 0.00 0.00 42.46 39.75 1r21 s ILE 59 CO 0.04 0.46 1.02 -0.22 -0.10 0.00 0.00 174.94 176.14 1r21 s LEU 60 N 0.58 4.24 -0.41 2.97 2.96 -0.87 0.34 118.68 128.49 1r21 s LEU 60 Ca -0.15 2.00 0.04 0.00 -0.22 0.00 0.00 54.13 55.81 1r21 s LEU 60 Cb -0.17 -4.07 0.18 0.00 0.50 0.00 0.00 46.19 42.63 1r21 s LEU 60 CO 0.05 -0.33 0.37 1.41 -1.32 0.00 0.00 176.35 176.53 1r21 n HIS 61 N 0.25 -0.98 -2.31 5.38 8.25 0.91 -2.66 115.22 124.06 1r21 n HIS 61 Ca 0.03 -3.26 -0.42 0.00 -0.26 0.00 0.00 57.72 53.81 1r21 n HIS 61 Cb 0.49 0.25 -0.03 0.00 1.12 0.00 0.00 29.99 31.82 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 -0.04 6.98 -0.17 0.41 3.84 -1.26 -1.74 114.94 122.96 1r21 s ASN 62 Ca 0.33 2.21 0.09 0.00 0.21 0.00 0.00 52.86 55.69 1r21 s ASN 62 Cb 0.05 -2.59 -0.16 0.00 -0.55 0.00 0.00 41.25 38.00 1r21 s ASN 62 CO -0.19 -0.51 -0.04 0.49 -2.79 0.00 0.00 177.10 174.06 1r21 n PHE 63 N 3.48 0.00 -1.71 0.43 3.01 -0.98 -4.68 117.46 117.02 1r21 n PHE 63 Ca 0.08 0.00 -0.43 0.00 1.01 0.00 0.00 57.45 58.11 1r21 n PHE 63 Cb 0.44 -0.74 -0.02 0.00 -0.01 0.00 0.00 39.48 39.15 1r21 n PHE 63 CO 0.00 0.00 0.00 -1.13 1.01 0.00 0.00 176.76 176.64 1r21 n SER 64 N -2.76 3.38 -0.11 4.37 3.41 -1.19 -4.93 113.62 115.79 1r21 n SER 64 Ca -0.28 1.13 -0.22 0.00 -0.26 0.00 0.00 58.87 59.23 1r21 n SER 64 Cb 0.94 -1.51 -0.07 0.00 -0.26 0.00 0.00 64.21 63.30 1r21 n SER 64 CO 0.00 0.00 0.00 -1.54 -0.16 0.00 0.00 175.04 173.34 1r21 n SER 65 N 2.51 1.76 -0.08 4.04 3.41 -1.26 -3.98 113.62 120.01 1r21 n SER 65 Ca 0.11 0.30 -0.10 0.00 -0.26 0.00 0.00 58.87 58.93 1r21 n SER 65 Cb 0.34 -0.72 -0.03 0.00 -0.26 0.00 0.00 64.21 63.54 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 -0.89 1.16 -3.14 6.66 2.02 -2.03 -3.34 112.91 113.35 1r21 h THR 66 Ca -0.48 -0.46 -0.62 0.00 0.77 0.00 0.00 66.41 65.61 1r21 h THR 66 Cb 1.39 0.96 -0.41 0.00 -1.74 0.00 0.00 68.15 68.34 1r21 h THR 66 CO -0.29 0.16 -0.62 0.54 0.37 0.00 0.00 175.52 175.68 1r21 s ASN 67 N -5.65 4.45 0.49 4.18 4.22 -1.26 -5.10 114.94 116.27 1r21 s ASN 67 Ca -0.13 -3.50 -0.21 0.00 -2.14 0.00 0.00 52.86 46.88 1r21 s ASN 67 Cb 0.09 -1.55 -0.07 0.00 1.28 0.00 0.00 41.25 40.99 1r21 s ASN 67 CO 0.72 -0.14 1.11 -2.16 -2.04 0.00 0.00 177.10 174.59 1r21 s PRO 68 N -0.93 3.67 0.77 3.55 0.04 -1.26 -4.67 135.00 136.18 1r21 s PRO 68 Ca 0.22 1.60 -0.13 0.00 0.04 0.00 0.00 61.00 62.73 1r21 s PRO 68 Cb -0.12 -2.21 0.06 0.00 0.04 0.00 0.00 34.50 32.27 1r21 s PRO 68 CO -0.11 -0.59 1.17 0.99 0.04 0.00 0.00 177.00 178.51 1r21 s THR 69 N -1.73 2.43 0.01 1.26 2.01 -1.26 -4.74 115.64 113.62 1r21 s THR 69 Ca 0.67 0.19 0.07 0.00 0.31 0.00 0.00 61.69 62.92 1r21 s THR 69 Cb -0.24 -2.61 -0.02 0.00 0.01 0.00 0.00 72.50 69.64 1r21 s THR 69 CO 0.28 -0.14 -0.20 -1.10 -0.69 0.00 0.00 174.62 172.77 1r21 s GLN 70 N -4.20 1.54 -0.06 4.92 -0.21 0.88 -2.05 119.66 120.48 1r21 s GLN 70 Ca 0.70 -0.80 0.03 0.00 0.02 0.00 0.00 55.36 55.32 1r21 s GLN 70 Cb -0.26 -1.55 0.00 0.00 1.00 0.00 0.00 33.01 32.21 1r21 s GLN 70 CO 0.49 0.42 -0.16 0.08 -2.12 0.00 0.00 175.29 174.00 1r21 s VAL 71 N -0.59 1.36 -0.62 1.09 1.01 0.10 0.27 120.40 123.03 1r21 s VAL 71 Ca 0.08 -0.65 -0.01 0.00 0.00 0.00 0.00 61.98 61.39 1r21 s VAL 71 Cb -0.08 -1.20 0.01 0.00 0.00 0.00 0.00 36.38 35.11 1r21 s VAL 71 CO 0.00 0.40 0.04 0.59 0.00 0.00 0.00 175.10 176.14 1r21 n ASN 72 N 3.41 -2.55 -0.13 3.32 3.02 -0.91 0.28 115.26 121.70 1r21 n ASN 72 Ca -0.20 0.26 -0.02 0.00 -0.03 0.00 0.00 54.58 54.60 1r21 n ASN 72 Cb 0.53 -2.23 -0.01 0.00 -0.61 0.00 0.00 39.78 37.46 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 -0.70 0.53 3.37 7.41 0.00 -1.26 -5.03 105.19 109.51 1r21 n GLY 73 Ca -0.07 -0.85 -0.32 0.00 0.00 0.00 0.00 46.02 44.78 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 -2.84 3.55 0.54 1.61 0.15 0.81 -5.11 113.70 112.41 1r21 s SER 74 Ca 0.00 -0.35 -0.20 0.00 0.70 0.00 0.00 55.95 56.10 1r21 s SER 74 Cb 0.00 -0.80 -0.06 0.00 -1.71 0.00 0.00 66.02 63.45 1r21 s SER 74 CO 0.00 0.30 1.13 -0.69 1.20 0.00 0.00 173.24 175.18 1r21 s VAL 75 N -0.45 3.16 -0.69 4.45 1.01 -1.26 0.02 120.40 126.64 1r21 s VAL 75 Ca 0.05 0.73 -0.06 0.00 0.00 0.00 0.00 61.98 62.70 1r21 s VAL 75 Cb -0.12 -3.30 0.18 0.00 0.00 0.00 0.00 36.38 33.15 1r21 s VAL 75 CO 0.01 -0.15 0.54 -0.63 0.00 0.00 0.00 175.10 174.88 1r21 s ILE 76 N -1.76 4.28 0.18 2.22 -1.09 -0.87 -4.82 121.20 119.34 1r21 s ILE 76 Ca 0.72 -2.84 -0.10 0.00 -2.23 0.00 0.00 60.65 56.20 1r21 s ILE 76 Cb -0.24 -3.73 0.07 0.00 -1.58 0.00 0.00 42.46 36.97 1r21 s ILE 76 CO 0.27 -0.93 1.67 0.44 -1.23 0.00 0.00 174.94 175.16 1r21 h ASP 77 N 7.22 0.97 -5.47 3.58 3.32 -1.94 -3.42 116.42 120.68 1r21 h ASP 77 Ca 0.02 -0.26 -0.20 0.00 0.02 0.00 0.00 57.03 56.61 1r21 h ASP 77 Cb 0.98 -0.26 -0.11 0.00 0.22 0.00 0.00 39.33 40.16 1r21 h ASP 77 CO 0.72 0.99 -0.31 -1.61 -1.72 0.00 0.00 179.24 177.31 1r21 s GLU 78 N -5.19 1.57 0.26 3.56 2.02 -1.26 -5.05 118.70 114.61 1r21 s GLU 78 Ca -0.12 -1.56 -0.30 0.00 0.02 0.00 0.00 54.97 53.01 1r21 s GLU 78 Cb 0.13 0.39 -0.13 0.00 0.10 0.00 0.00 34.13 34.62 1r21 s GLU 78 CO 0.83 -0.61 1.29 -2.30 0.02 0.00 0.00 175.26 174.50 1r21 n PRO 79 N -0.42 1.86 -4.14 0.39 -0.02 -1.26 -4.79 135.00 126.63 1r21 n PRO 79 Ca 0.01 0.66 -0.09 0.00 -2.02 0.00 0.00 63.50 62.05 1r21 n PRO 79 Cb 0.63 -2.24 -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 -0.46 0.47 0.18 -1.45 -7.23 -1.09 -5.01 120.40 105.81 1r21 s VAL 80 Ca 0.64 -1.88 -0.30 0.00 -1.81 0.00 0.00 61.98 58.63 1r21 s VAL 80 Cb -0.66 -1.64 -0.07 0.00 0.56 0.00 0.00 36.38 34.57 1r21 s VAL 80 CO 0.54 -0.90 0.99 -0.60 -0.31 0.00 0.00 175.10 174.82 1r21 s ARG 81 N -3.88 4.73 -0.15 4.82 3.52 -1.26 -2.05 118.95 124.68 1r21 s ARG 81 Ca 0.10 1.54 -0.06 0.00 -0.13 0.00 0.00 55.73 57.18 1r21 s ARG 81 Cb 0.07 -3.31 -0.04 0.00 -1.56 0.00 0.00 34.95 30.11 1r21 s ARG 81 CO -0.07 0.29 0.07 -0.51 -0.81 0.00 0.00 175.30 174.27 1r21 s LEU 82 N -0.58 3.89 0.25 -0.88 1.43 -1.14 -4.92 118.68 116.73 1r21 s LEU 82 Ca 0.45 0.18 -0.06 0.00 -1.03 0.00 0.00 54.13 53.67 1r21 s LEU 82 Cb -0.26 -1.96 -0.06 0.00 0.03 0.00 0.00 46.19 43.95 1r21 s LEU 82 CO 0.32 0.27 0.51 -0.54 0.23 0.00 0.00 176.35 177.15 1r21 s LYS 83 N -0.21 3.66 0.22 1.70 1.02 -1.26 -4.59 119.74 120.29 1r21 s LYS 83 Ca 0.08 0.03 -0.32 0.00 0.02 0.00 0.00 55.97 55.78 1r21 s LYS 83 Cb -0.12 -2.69 -0.12 0.00 -0.52 0.00 0.00 37.83 34.38 1r21 s LYS 83 CO 0.01 0.29 1.69 -1.58 -0.92 0.00 0.00 175.35 174.84 1r21 s HIS 84 N -1.94 2.88 0.00 3.18 5.65 -1.26 -1.56 115.29 122.24 1r21 s HIS 84 Ca 0.44 0.44 0.00 0.00 0.25 0.00 0.00 55.06 56.19 1r21 s HIS 84 Cb -0.11 -4.12 0.00 0.00 -1.18 0.00 0.00 32.58 27.17 1r21 s HIS 84 CO 0.27 -4.14 0.00 0.41 -0.65 0.00 0.00 174.74 170.63 1r21 n GLY 85 N 3.61 0.77 3.80 1.59 0.00 -0.38 -5.02 105.19 109.56 1r21 n GLY 85 Ca 0.14 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.84 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 -2.38 5.57 -0.09 1.61 1.01 -0.60 -4.83 116.67 116.96 1r21 s ASP 86 Ca 0.00 1.77 0.03 0.00 0.71 0.00 0.00 52.55 55.06 1r21 s ASP 86 Cb 0.00 -2.52 -0.01 0.00 1.01 0.00 0.00 42.92 41.40 1r21 s ASP 86 CO 0.00 -1.32 -0.20 -0.69 0.21 0.00 0.00 175.17 173.17 1r21 s VAL 87 N -2.64 2.44 -0.19 -1.27 1.01 -1.26 -1.43 120.40 117.05 1r21 s VAL 87 Ca 0.62 -0.90 -0.09 0.00 0.00 0.00 0.00 61.98 61.60 1r21 s VAL 87 Cb -0.16 -1.95 -0.05 0.00 0.00 0.00 0.00 36.38 34.23 1r21 s VAL 87 CO 0.43 0.56 0.12 -0.63 0.00 0.00 0.00 175.10 175.58 1r21 s ILE 88 N 0.07 5.28 -0.07 2.22 -1.09 0.22 -2.14 121.20 125.69 1r21 s ILE 88 Ca -0.09 0.14 0.01 0.00 -2.23 0.00 0.00 60.65 58.48 1r21 s ILE 88 Cb -0.15 -3.39 0.02 0.00 -1.58 0.00 0.00 42.46 37.35 1r21 s ILE 88 CO 0.06 0.46 -0.07 -0.89 -1.23 0.00 0.00 174.94 173.27 1r21 s THR 89 N 0.22 0.78 0.00 2.92 2.01 0.78 0.62 115.64 122.97 1r21 s THR 89 Ca 0.08 -0.23 0.00 0.00 0.31 0.00 0.00 61.69 61.85 1r21 s THR 89 Cb -0.11 -0.78 0.00 0.00 0.01 0.00 0.00 72.50 71.61 1r21 s THR 89 CO -0.01 0.29 0.00 -0.38 -0.69 0.00 0.00 174.62 173.83 1r21 n ILE 90 N 4.27 0.00 -0.19 1.82 5.41 0.88 0.30 119.36 131.86 1r21 n ILE 90 Ca -0.20 0.00 -0.08 0.00 1.00 0.00 0.00 62.75 63.47 1r21 n ILE 90 Cb 0.51 -0.22 0.02 0.00 -0.71 0.00 0.00 39.64 39.23 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 1.21 0.00 1.39 2.04 -1.90 -3.39 117.51 116.85 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 0.63 0.00 0.00 -0.74 0.00 0.00 36.82 36.71 1r21 h ILE 91 CO 0.00 0.24 0.00 0.47 0.00 0.00 0.00 178.15 178.86 1r21 n ASP 92 N -4.55 0.00 -4.28 1.72 8.00 -1.26 -5.10 116.55 111.08 1r21 n ASP 92 Ca 0.02 -0.85 -0.26 0.00 0.71 0.00 0.00 54.79 54.42 1r21 n ASP 92 Cb 0.14 0.00 -0.14 0.00 -0.02 0.00 0.00 41.12 41.10 1r21 n ASP 92 CO 0.00 0.00 0.00 -0.60 -0.39 0.00 0.00 177.20 176.21 1r21 s ARG 93 N 0.00 1.39 0.07 -1.24 3.52 -1.26 -4.70 118.95 116.72 1r21 s ARG 93 Ca 0.00 -1.05 0.05 0.00 -0.13 0.00 0.00 55.73 54.60 1r21 s ARG 93 Cb 0.00 -1.57 -0.03 0.00 -1.56 0.00 0.00 34.95 31.79 1r21 s ARG 93 CO 0.00 0.39 -0.14 0.45 -0.81 0.00 0.00 175.30 175.20 1r21 s SER 94 N -1.42 1.61 0.08 -2.12 0.15 -1.26 -0.08 113.70 110.66 1r21 s SER 94 Ca 0.08 -0.61 0.06 0.00 0.70 0.00 0.00 55.95 56.18 1r21 s SER 94 Cb -0.09 -0.04 -0.03 0.00 -1.71 0.00 0.00 66.02 64.14 1r21 s SER 94 CO 0.03 -0.09 -0.16 -0.36 1.20 0.00 0.00 173.24 173.86 1r21 s PHE 95 N -1.28 1.40 -0.14 3.44 0.40 0.20 -2.94 117.98 119.06 1r21 s PHE 95 Ca -0.03 -0.45 -0.05 0.00 -0.60 0.00 0.00 56.93 55.80 1r21 s PHE 95 Cb -0.10 -0.78 -0.04 0.00 0.51 0.00 0.00 43.02 42.62 1r21 s PHE 95 CO 0.02 0.11 0.03 1.03 0.70 0.00 0.00 175.22 177.11 1r21 s ARG 96 N -1.86 3.56 -0.32 0.44 0.52 0.95 0.71 118.95 122.95 1r21 s ARG 96 Ca 0.01 -0.37 -0.03 0.00 -0.52 0.00 0.00 55.73 54.82 1r21 s ARG 96 Cb -0.10 -3.03 0.05 0.00 0.52 0.00 0.00 34.95 32.40 1r21 s ARG 96 CO 0.03 0.45 0.05 -0.47 0.02 0.00 0.00 175.30 175.38 1r21 s TYR 97 N -0.17 3.29 -0.10 -0.53 5.04 -0.52 -1.54 117.35 122.82 1r21 s TYR 97 Ca 0.06 -1.79 0.00 0.00 -2.44 0.00 0.00 57.07 52.90 1r21 s TYR 97 Cb -0.12 -2.25 0.02 0.00 0.35 0.00 0.00 41.96 39.96 1r21 s TYR 97 CO 0.02 -0.80 -0.09 -1.21 -1.34 0.00 0.00 175.55 172.13 1r21 s GLU 98 N 1.29 1.59 -0.39 4.97 8.01 -1.06 -1.25 118.70 131.86 1r21 s GLU 98 Ca -0.03 -0.30 -0.18 0.00 0.01 0.00 0.00 54.97 54.47 1r21 s GLU 98 Cb -0.20 -1.57 0.01 0.00 -4.31 0.00 0.00 34.13 28.06 1r21 s GLU 98 CO -0.00 -0.20 0.49 1.21 0.01 0.00 0.00 175.26 176.76 1r21 s ASN 99 N 1.48 6.26 0.00 -0.19 3.84 -1.26 -2.40 114.94 122.67 1r21 s ASN 99 Ca 0.01 -0.32 0.26 0.00 0.21 0.00 0.00 52.86 53.01 1r21 s ASN 99 Cb -0.13 -2.25 0.56 0.00 -0.55 0.00 0.00 41.25 38.87 1r21 s ASN 99 CO -0.06 -0.54 1.47 -0.62 -2.79 0.00 0.00 177.10 174.56