#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 1.99 0.42 2.03 -2.14 -1.26 -5.12 118.94 114.86 1r21 s TRP 2 Ca 0.00 -2.55 -0.26 0.00 2.66 0.00 0.00 56.10 55.95 1r21 s TRP 2 Cb 0.00 -1.72 -0.10 0.00 -3.10 0.00 0.00 33.47 28.55 1r21 s TRP 2 CO 0.00 -0.75 1.35 -2.30 -2.66 0.00 0.00 176.95 172.60 1r21 n PRO 3 N 3.02 2.16 -0.27 3.25 -0.02 -1.26 -4.93 135.00 136.94 1r21 n PRO 3 Ca 0.18 0.76 0.08 0.00 -2.02 0.00 0.00 63.50 62.50 1r21 n PRO 3 Cb 0.39 -2.50 0.16 0.00 -0.02 0.00 0.00 33.50 31.53 1r21 n PRO 3 CO 0.00 0.00 0.00 0.25 1.98 0.00 0.00 175.50 177.73 1r21 n THR 4 N -0.07 1.98 -2.67 3.45 -2.24 -1.26 -5.04 114.28 108.44 1r21 n THR 4 Ca 0.05 -2.60 -0.40 0.00 -2.27 0.00 0.00 64.05 58.82 1r21 n THR 4 Cb 0.40 -0.23 -0.05 0.00 -2.10 0.00 0.00 70.33 68.35 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 -2.98 4.74 0.01 -0.78 0.52 -1.26 -4.19 118.95 115.01 1r21 s ARG 5 Ca 0.34 1.56 -0.01 0.00 -0.52 0.00 0.00 55.73 57.10 1r21 s ARG 5 Cb 0.31 -3.29 -0.01 0.00 0.52 0.00 0.00 34.95 32.48 1r21 s ARG 5 CO -0.01 0.32 0.01 1.03 0.02 0.00 0.00 175.30 176.68 1r21 s ARG 6 N -0.76 0.23 -0.12 3.54 0.52 -0.96 -4.23 118.95 117.17 1r21 s ARG 6 Ca 0.44 -0.33 0.01 0.00 -0.52 0.00 0.00 55.73 55.33 1r21 s ARG 6 Cb -0.27 0.09 -0.02 0.00 0.52 0.00 0.00 34.95 35.27 1r21 s ARG 6 CO 0.33 -0.04 -0.14 -1.17 0.02 0.00 0.00 175.30 174.30 1r21 s LEU 7 N -0.88 2.70 -0.05 2.53 2.96 -1.02 -2.31 118.68 122.61 1r21 s LEU 7 Ca -0.10 -0.31 0.07 0.00 -0.22 0.00 0.00 54.13 53.57 1r21 s LEU 7 Cb -0.06 -1.60 -0.01 0.00 0.50 0.00 0.00 46.19 45.02 1r21 s LEU 7 CO -0.00 0.20 -0.25 -0.69 -1.32 0.00 0.00 176.35 174.28 1r21 s VAL 8 N 0.16 2.04 -0.20 1.68 1.01 -0.70 -0.38 120.40 124.01 1r21 s VAL 8 Ca -0.07 -1.07 -0.06 0.00 0.00 0.00 0.00 61.98 60.77 1r21 s VAL 8 Cb -0.15 -1.71 -0.03 0.00 0.00 0.00 0.00 36.38 34.48 1r21 s VAL 8 CO 0.05 0.57 0.04 -0.89 0.00 0.00 0.00 175.10 174.87 1r21 s THR 9 N -0.30 4.38 -0.51 3.92 2.01 0.00 0.13 115.64 125.27 1r21 s THR 9 Ca 0.01 -0.17 -0.24 0.00 0.31 0.00 0.00 61.69 61.59 1r21 s THR 9 Cb -0.13 -2.99 0.04 0.00 0.01 0.00 0.00 72.50 69.43 1r21 s THR 9 CO 0.02 0.42 0.91 -0.63 -0.69 0.00 0.00 174.62 174.66 1r21 s ILE 10 N 0.85 4.45 0.12 1.82 1.01 -0.95 -1.77 121.20 126.73 1r21 s ILE 10 Ca 0.02 0.41 -0.16 0.00 0.00 0.00 0.00 60.65 60.92 1r21 s ILE 10 Cb -0.14 -4.48 -0.03 0.00 0.01 0.00 0.00 42.46 37.82 1r21 s ILE 10 CO 0.02 -0.99 1.59 0.50 0.00 0.00 0.00 174.94 176.07 1r21 h LYS 11 N 9.21 0.62 -5.43 2.79 3.64 -1.82 -3.39 116.57 122.19 1r21 h LYS 11 Ca -0.25 -0.17 -0.43 0.00 -1.27 0.00 0.00 60.65 58.53 1r21 h LYS 11 Cb 1.08 -0.07 -0.22 0.00 -0.41 0.00 0.00 32.23 32.61 1r21 h LYS 11 CO 1.06 0.68 -0.79 1.03 -2.27 0.00 0.00 179.45 179.17 1r21 s ARG 12 N -5.17 0.86 0.00 1.90 0.52 -1.25 -5.02 118.95 110.79 1r21 s ARG 12 Ca -0.13 -0.97 0.00 0.00 -0.52 0.00 0.00 55.73 54.11 1r21 s ARG 12 Cb 0.09 -0.90 0.00 0.00 0.52 0.00 0.00 34.95 34.67 1r21 s ARG 12 CO 0.77 0.20 0.00 0.45 0.02 0.00 0.00 175.30 176.74 1r21 n SER 13 N 1.29 0.00 -0.41 0.23 2.88 -1.26 0.20 113.62 116.54 1r21 n SER 13 Ca -0.21 0.00 0.04 0.00 -1.33 0.00 0.00 58.87 57.37 1r21 n SER 13 Cb 0.54 0.00 0.08 0.00 -0.75 0.00 0.00 64.21 64.08 1r21 n SER 13 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1r21 n GLY 14 N 0.00 1.35 3.76 0.46 0.00 -1.26 -4.96 105.19 104.54 1r21 n GLY 14 Ca 0.00 -0.26 -0.40 0.00 0.00 0.00 0.00 46.02 45.36 1r21 n GLY 14 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1r21 s VAL 15 N -0.87 3.45 0.29 1.61 1.01 0.13 -4.98 120.40 121.04 1r21 s VAL 15 Ca 0.14 1.44 -0.29 0.00 0.00 0.00 0.00 61.98 63.26 1r21 s VAL 15 Cb 0.08 -3.90 -0.10 0.00 0.00 0.00 0.00 36.38 32.45 1r21 s VAL 15 CO 0.11 0.33 1.41 -1.81 0.00 0.00 0.00 175.10 175.13 1r21 s ASP 16 N -0.90 6.65 0.00 3.32 1.01 -1.26 -3.63 116.67 121.86 1r21 s ASP 16 Ca 0.46 2.72 0.00 0.00 0.71 0.00 0.00 52.55 56.44 1r21 s ASP 16 Cb -0.32 -2.64 0.00 0.00 1.01 0.00 0.00 42.92 40.98 1r21 s ASP 16 CO 0.41 -0.67 0.00 0.61 0.21 0.00 0.00 175.17 175.73 1r21 n GLY 17 N 1.56 6.84 3.73 0.21 0.00 -0.73 -4.63 105.19 112.18 1r21 n GLY 17 Ca 0.04 -1.85 -0.38 0.00 0.00 0.00 0.00 46.02 43.82 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 1.52 -3.83 1.61 -0.02 -1.19 -4.60 135.00 128.49 1r21 n PRO 18 Ca 0.00 0.57 -0.22 0.00 -2.02 0.00 0.00 63.50 61.83 1r21 n PRO 18 Cb 0.00 -2.53 -0.04 0.00 -0.02 0.00 0.00 33.50 30.91 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 -1.32 2.82 -0.19 6.00 3.76 -1.26 -0.82 115.29 124.28 1r21 s HIS 19 Ca 0.74 -0.36 -0.04 0.00 -0.15 0.00 0.00 55.06 55.24 1r21 s HIS 19 Cb -0.41 -1.84 0.08 0.00 1.11 0.00 0.00 32.58 31.51 1r21 s HIS 19 CO 0.47 0.16 0.15 0.12 -0.85 0.00 0.00 174.74 174.79 1r21 s PHE 20 N -2.37 -0.03 0.43 1.40 5.36 0.49 -4.93 117.98 118.34 1r21 s PHE 20 Ca 0.42 -0.08 -0.23 0.00 -0.96 0.00 0.00 56.93 56.08 1r21 s PHE 20 Cb -0.04 -0.54 -0.08 0.00 -0.34 0.00 0.00 43.02 42.01 1r21 s PHE 20 CO 0.26 -0.56 1.08 -1.25 -1.46 0.00 0.00 175.22 173.28 1r21 s PRO 21 N 2.23 3.98 -0.47 10.12 0.04 -1.26 -2.43 135.00 147.21 1r21 s PRO 21 Ca 0.04 1.55 -0.19 0.00 0.04 0.00 0.00 61.00 62.44 1r21 s PRO 21 Cb -0.16 -2.41 0.04 0.00 0.04 0.00 0.00 34.50 32.01 1r21 s PRO 21 CO -0.11 -0.31 0.56 -0.51 0.04 0.00 0.00 177.00 176.67 1r21 s LEU 22 N -2.92 4.87 -0.01 -3.56 1.43 -1.26 -4.81 118.68 112.42 1r21 s LEU 22 Ca 0.61 -0.74 0.10 0.00 -1.03 0.00 0.00 54.13 53.07 1r21 s LEU 22 Cb -0.22 -2.48 -0.14 0.00 0.03 0.00 0.00 46.19 43.38 1r21 s LEU 22 CO 0.28 -0.77 0.25 -1.20 0.23 0.00 0.00 176.35 175.15 1r21 n SER 23 N 5.98 2.27 -4.39 2.29 7.64 -1.26 -4.97 113.62 121.18 1r21 n SER 23 Ca -0.06 -0.16 -0.32 0.00 1.01 0.00 0.00 58.87 59.34 1r21 n SER 23 Cb 0.46 1.35 -0.14 0.00 -1.01 0.00 0.00 64.21 64.87 1r21 n SER 23 CO 0.00 0.00 0.00 -0.22 -3.01 0.00 0.00 175.04 171.81 1r21 s LEU 24 N -3.41 2.53 0.42 -3.43 2.96 -1.26 -5.01 118.68 111.48 1r21 s LEU 24 Ca -0.02 -0.32 0.12 0.00 -0.22 0.00 0.00 54.13 53.69 1r21 s LEU 24 Cb 0.06 -1.51 0.97 0.00 0.50 0.00 0.00 46.19 46.21 1r21 s LEU 24 CO 0.40 0.28 1.98 0.77 -1.32 0.00 0.00 176.35 178.46 1r21 h SER 25 N 5.86 0.43 -3.47 3.68 4.64 -1.96 -3.38 113.55 119.34 1r21 h SER 25 Ca -0.38 0.01 -0.66 0.00 -0.47 0.00 0.00 61.79 60.29 1r21 h SER 25 Cb 1.17 -0.08 -0.27 0.00 -0.31 0.00 0.00 62.40 62.91 1r21 h SER 25 CO 0.51 0.26 -0.69 0.42 -0.87 0.00 0.00 176.83 176.46 1r21 s THR 26 N -5.45 3.62 -0.24 2.95 -4.23 -1.26 -2.47 115.64 108.55 1r21 s THR 26 Ca -0.08 -0.44 -0.09 0.00 -1.18 0.00 0.00 61.69 59.90 1r21 s THR 26 Cb 0.19 -2.68 -0.04 0.00 1.34 0.00 0.00 72.50 71.32 1r21 s THR 26 CO 0.75 0.38 0.12 0.00 -0.54 0.00 0.00 174.62 175.32 1r21 s LEU 28 N 1.32 2.90 0.00 0.00 2.96 -1.26 0.54 118.68 125.14 1r21 s LEU 28 Ca 0.06 -0.19 0.02 0.00 -0.22 0.00 0.00 54.13 53.80 1r21 s LEU 28 Cb -0.15 -1.64 -0.04 0.00 0.50 0.00 0.00 46.19 44.87 1r21 s LEU 28 CO 0.05 0.32 0.01 -0.36 -1.32 0.00 0.00 176.35 175.05 1r21 s PHE 29 N -0.84 3.08 0.00 5.38 0.40 0.13 0.68 117.98 126.81 1r21 s PHE 29 Ca 0.14 0.08 0.00 0.00 -0.60 0.00 0.00 56.93 56.55 1r21 s PHE 29 Cb -0.11 -1.67 0.00 0.00 0.51 0.00 0.00 43.02 41.76 1r21 s PHE 29 CO 0.03 0.47 0.00 0.41 0.70 0.00 0.00 175.22 176.83 1r21 n GLY 30 N 1.33 2.69 0.27 4.36 0.00 -0.99 -1.96 105.19 110.88 1r21 n GLY 30 Ca -0.14 -1.17 -0.05 0.00 0.00 0.00 0.00 46.02 44.66 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 0.68 -7.08 1.61 3.08 -1.55 -0.70 114.38 110.42 1r21 h ARG 31 Ca 0.00 -0.22 -0.54 0.00 0.07 0.00 0.00 59.98 59.29 1r21 h ARG 31 Cb 0.00 -0.06 0.13 0.00 0.08 0.00 0.00 29.97 30.12 1r21 h ARG 31 CO 0.00 0.79 0.52 0.20 -1.07 0.00 0.00 179.97 180.41 1r21 s GLY 32 N -3.85 2.82 0.21 0.04 0.00 -1.26 -4.57 107.32 100.71 1r21 s GLY 32 Ca -0.09 1.14 -0.06 0.00 0.00 0.00 0.00 44.72 45.72 1r21 s GLY 32 CO 0.81 1.58 1.70 1.19 0.00 0.00 0.00 173.10 178.38 1r21 h ILE 33 N 1.06 1.26 0.00 0.90 2.10 -1.94 -2.43 117.51 118.46 1r21 h ILE 33 Ca -0.51 -1.07 0.00 0.00 1.08 0.00 0.00 64.86 64.36 1r21 h ILE 33 Cb 1.30 0.77 0.00 0.00 -1.09 0.00 0.00 36.82 37.81 1r21 h ILE 33 CO 0.56 0.39 0.34 -1.84 -1.08 0.00 0.00 178.15 176.52 1r21 n GLU 34 N -4.20 0.01 -3.20 2.19 0.28 -1.26 -4.40 120.64 110.06 1r21 n GLU 34 Ca 0.03 0.27 -0.39 0.00 -0.16 0.00 0.00 57.16 56.91 1r21 n GLU 34 Cb 0.31 -1.88 -0.06 0.00 1.43 0.00 0.00 31.44 31.24 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 5.50 0.87 -3.79 0.00 3.32 -1.22 -3.31 116.42 117.78 1r21 h ASP 36 Ca -0.46 -0.11 -0.72 0.00 0.02 0.00 0.00 57.03 55.76 1r21 h ASP 36 Cb 1.20 -0.22 -0.32 0.00 0.22 0.00 0.00 39.33 40.20 1r21 h ASP 36 CO 0.69 0.77 -0.33 -0.63 -1.72 0.00 0.00 179.24 178.02 1r21 s ILE 37 N -5.46 4.04 0.24 0.35 -1.09 0.21 -4.92 121.20 114.57 1r21 s ILE 37 Ca -0.11 -2.47 -0.30 0.00 -2.23 0.00 0.00 60.65 55.55 1r21 s ILE 37 Cb 0.16 -3.63 -0.09 0.00 -1.58 0.00 0.00 42.46 37.32 1r21 s ILE 37 CO 0.80 -0.85 1.18 -0.13 -1.23 0.00 0.00 174.94 174.71 1r21 s ARG 38 N 0.50 4.53 -0.10 2.79 0.52 -1.25 -2.35 118.95 123.59 1r21 s ARG 38 Ca 0.13 1.90 0.01 0.00 -0.52 0.00 0.00 55.73 57.25 1r21 s ARG 38 Cb -0.21 -3.20 0.02 0.00 0.52 0.00 0.00 34.95 32.08 1r21 s ARG 38 CO -0.04 0.01 -0.12 0.42 0.02 0.00 0.00 175.30 175.59 1r21 s ILE 39 N -0.63 1.30 -1.12 1.52 1.01 -0.27 -4.89 121.20 118.12 1r21 s ILE 39 Ca 0.49 -0.51 -0.11 0.00 0.00 0.00 0.00 60.65 60.52 1r21 s ILE 39 Cb -0.33 -1.22 0.24 0.00 0.01 0.00 0.00 42.46 41.16 1r21 s ILE 39 CO 0.41 0.40 1.18 -1.10 0.00 0.00 0.00 174.94 175.83 1r21 s GLN 40 N 1.15 4.13 -0.27 2.79 -0.21 -1.26 -3.77 119.66 122.22 1r21 s GLN 40 Ca -0.04 -2.98 -0.05 0.00 0.02 0.00 0.00 55.36 52.31 1r21 s GLN 40 Cb -0.14 -4.70 0.15 0.00 1.00 0.00 0.00 33.01 29.32 1r21 s GLN 40 CO -0.03 -1.40 0.54 -0.51 -2.12 0.00 0.00 175.29 171.77 1r21 s LEU 41 N -0.33 -1.05 0.55 2.90 1.43 -1.26 -5.03 118.68 115.89 1r21 s LEU 41 Ca 0.33 0.94 0.30 0.00 -1.03 0.00 0.00 54.13 54.67 1r21 s LEU 41 Cb -0.08 1.86 1.46 0.00 0.03 0.00 0.00 46.19 49.46 1r21 s LEU 41 CO -0.06 -0.25 1.90 -0.65 0.23 0.00 0.00 176.35 177.52 1r21 h PRO 42 N 8.07 0.00 0.00 1.29 0.11 -2.01 0.18 132.00 139.63 1r21 h PRO 42 Ca -0.20 0.00 -0.02 0.00 0.11 0.00 0.00 66.00 65.89 1r21 h PRO 42 Cb 1.14 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.24 1r21 h PRO 42 CO 0.20 0.00 -0.09 -0.39 -0.21 0.00 0.00 178.00 177.51 1r21 h VAL 43 N 0.00 0.26 -3.70 3.15 -1.51 -1.99 -3.43 116.25 109.03 1r21 h VAL 43 Ca 0.33 -0.65 -0.50 0.00 -1.23 0.00 0.00 66.70 64.66 1r21 h VAL 43 Cb 1.45 1.51 -0.03 0.00 -2.13 0.00 0.00 31.29 32.09 1r21 h VAL 43 CO -0.00 0.08 0.09 -0.69 -1.23 0.00 0.00 177.57 175.82 1r21 s VAL 44 N -3.79 4.67 0.69 7.19 1.01 0.61 -4.97 120.40 125.81 1r21 s VAL 44 Ca -0.00 0.98 -0.04 0.00 0.00 0.00 0.00 61.98 62.92 1r21 s VAL 44 Cb 0.10 -3.64 0.08 0.00 0.00 0.00 0.00 36.38 32.92 1r21 s VAL 44 CO 0.57 -0.13 0.97 -0.94 0.00 0.00 0.00 175.10 175.57 1r21 s SER 45 N -2.19 4.71 0.22 3.32 1.04 -1.26 -4.70 113.70 114.83 1r21 s SER 45 Ca 0.52 0.17 -0.08 0.00 0.48 0.00 0.00 55.95 57.04 1r21 s SER 45 Cb -0.11 -0.78 0.17 0.00 0.10 0.00 0.00 66.02 65.40 1r21 s SER 45 CO 0.18 -1.62 1.81 0.11 0.98 0.00 0.00 173.24 174.70 1r21 h LYS 46 N -0.50 1.18 -2.13 4.02 1.57 -1.94 -2.60 116.57 116.18 1r21 h LYS 46 Ca -0.42 -0.18 -0.58 0.00 -1.87 0.00 0.00 60.65 57.60 1r21 h LYS 46 Cb 1.30 -0.21 -0.40 0.00 0.08 0.00 0.00 32.23 32.99 1r21 h LYS 46 CO 0.53 0.91 -0.86 1.04 -0.57 0.00 0.00 179.45 180.50 1r21 n GLN 47 N -4.33 1.54 0.03 3.15 6.02 -1.26 -3.86 117.38 118.67 1r21 n GLN 47 Ca 0.08 -3.91 -0.12 0.00 -0.01 0.00 0.00 57.00 53.04 1r21 n GLN 47 Cb 0.14 -1.72 -0.08 0.00 1.02 0.00 0.00 30.24 29.60 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 4.17 -0.01 -2.23 1.08 2.76 -1.43 -3.39 115.15 116.09 1r21 h HIS 48 Ca 0.14 -0.00 0.14 0.00 -2.20 0.00 0.00 60.37 58.44 1r21 h HIS 48 Cb 0.78 0.00 -0.14 0.00 1.55 0.00 0.00 27.41 29.61 1r21 h HIS 48 CO 0.53 0.10 0.52 0.00 -1.30 0.00 0.00 177.93 177.78 1r21 s LYS 50 N -3.11 0.44 -0.34 0.00 -2.85 -1.22 0.19 119.74 112.86 1r21 s LYS 50 Ca 0.07 -0.57 -0.07 0.00 -1.00 0.00 0.00 55.97 54.40 1r21 s LYS 50 Cb -0.01 0.17 0.03 0.00 -2.06 0.00 0.00 37.83 35.97 1r21 s LYS 50 CO -0.06 -0.09 0.11 0.42 0.10 0.00 0.00 175.35 175.82 1r21 s ILE 51 N -1.71 3.90 0.21 3.79 1.01 0.19 -0.36 121.20 128.23 1r21 s ILE 51 Ca -0.13 -1.04 -0.11 0.00 0.00 0.00 0.00 60.65 59.37 1r21 s ILE 51 Cb -0.07 -3.17 -0.07 0.00 0.01 0.00 0.00 42.46 39.15 1r21 s ILE 51 CO -0.01 -0.15 0.56 -0.70 0.00 0.00 0.00 174.94 174.64 1r21 s GLU 52 N 1.43 3.85 -0.13 2.79 2.12 1.03 -1.36 118.70 128.43 1r21 s GLU 52 Ca -0.01 0.35 -0.04 0.00 0.36 0.00 0.00 54.97 55.63 1r21 s GLU 52 Cb -0.19 -2.71 -0.03 0.00 0.26 0.00 0.00 34.13 31.46 1r21 s GLU 52 CO 0.03 0.35 0.02 -1.50 -0.54 0.00 0.00 175.26 173.63 1r21 s ILE 53 N -1.73 4.47 0.46 -3.70 2.07 -1.03 0.23 121.20 121.97 1r21 s ILE 53 Ca 0.45 -0.17 0.04 0.00 -1.41 0.00 0.00 60.65 59.57 1r21 s ILE 53 Cb -0.12 -2.95 -0.04 0.00 0.13 0.00 0.00 42.46 39.48 1r21 s ILE 53 CO 0.20 0.54 0.01 -1.00 -1.91 0.00 0.00 174.94 172.78 1r21 s HIS 54 N -0.22 2.17 0.04 3.50 3.76 0.53 -4.93 115.29 120.13 1r21 s HIS 54 Ca 0.06 -0.82 -0.05 0.00 -0.15 0.00 0.00 55.06 54.10 1r21 s HIS 54 Cb -0.12 -1.69 0.01 0.00 1.11 0.00 0.00 32.58 31.88 1r21 s HIS 54 CO 0.02 0.32 0.31 0.39 -0.85 0.00 0.00 174.74 174.93 1r21 n GLU 55 N -1.14 -0.08 0.00 1.40 1.02 -1.26 -2.57 120.64 118.02 1r21 n GLU 55 Ca -0.13 0.31 0.00 0.00 -0.02 0.00 0.00 57.16 57.32 1r21 n GLU 55 Cb 0.67 -0.45 0.00 0.00 -0.02 0.00 0.00 31.44 31.64 1r21 n GLU 55 CO 0.00 0.00 0.00 1.04 1.18 0.00 0.00 177.13 179.35 1r21 n GLN 56 N -4.27 0.00 -4.21 3.49 6.02 -1.26 -5.11 117.38 112.05 1r21 n GLN 56 Ca 0.01 -0.37 -0.12 0.00 -0.01 0.00 0.00 57.00 56.51 1r21 n GLN 56 Cb 0.06 -0.47 -0.10 0.00 1.02 0.00 0.00 30.24 30.75 1r21 n GLN 56 CO 0.00 0.00 0.00 -1.83 -1.01 0.00 0.00 177.06 174.22 1r21 s GLU 57 N 0.00 0.96 0.04 -1.09 -1.05 -1.06 -5.09 118.70 111.41 1r21 s GLU 57 Ca 0.00 -1.42 0.02 0.00 -0.15 0.00 0.00 54.97 53.42 1r21 s GLU 57 Cb 0.00 -0.29 -0.04 0.00 -0.44 0.00 0.00 34.13 33.37 1r21 s GLU 57 CO 0.00 -0.04 0.08 0.00 0.95 0.00 0.00 175.26 176.25 1r21 s ALA 58 N -3.59 3.57 -0.03 -0.84 0.00 -1.26 0.20 121.76 119.80 1r21 s ALA 58 Ca 0.17 -0.95 0.03 0.00 0.00 0.00 0.00 51.96 51.21 1r21 s ALA 58 Cb 0.05 -1.49 0.00 0.00 0.00 0.00 0.00 23.12 21.68 1r21 s ALA 58 CO -0.01 0.72 -0.12 0.42 0.00 0.00 0.00 175.76 176.78 1r21 s ILE 59 N -1.30 1.00 -0.10 0.00 -1.09 0.63 -2.81 121.20 117.54 1r21 s ILE 59 Ca 0.26 -0.48 -0.09 0.00 -2.23 0.00 0.00 60.65 58.12 1r21 s ILE 59 Cb -0.12 -0.88 -0.04 0.00 -1.58 0.00 0.00 42.46 39.83 1r21 s ILE 59 CO 0.18 0.30 0.20 -0.22 -1.23 0.00 0.00 174.94 174.17 1r21 s LEU 60 N 0.18 4.40 -0.57 2.97 0.20 -1.07 0.34 118.68 125.13 1r21 s LEU 60 Ca -0.04 0.56 0.05 0.00 0.69 0.00 0.00 54.13 55.39 1r21 s LEU 60 Cb -0.10 -2.18 0.18 0.00 -0.43 0.00 0.00 46.19 43.66 1r21 s LEU 60 CO 0.01 0.38 0.44 1.41 -0.29 0.00 0.00 176.35 178.30 1r21 n HIS 61 N 2.05 1.35 -1.84 5.38 8.25 0.52 -2.44 115.22 128.49 1r21 n HIS 61 Ca -0.18 -3.85 -0.42 0.00 -0.26 0.00 0.00 57.72 53.01 1r21 n HIS 61 Cb 0.54 -0.23 -0.02 0.00 1.12 0.00 0.00 29.99 31.40 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 -0.86 6.46 -0.18 0.41 3.84 -1.26 -3.37 114.94 119.98 1r21 s ASN 62 Ca 0.29 2.84 0.02 0.00 0.21 0.00 0.00 52.86 56.23 1r21 s ASN 62 Cb 0.01 -2.62 -0.12 0.00 -0.55 0.00 0.00 41.25 37.97 1r21 s ASN 62 CO -0.17 -0.86 -0.15 0.49 -2.79 0.00 0.00 177.10 173.62 1r21 n PHE 63 N 2.59 0.00 -1.68 0.43 3.72 -0.85 -4.66 117.46 117.01 1r21 n PHE 63 Ca 0.09 0.00 -0.43 0.00 -0.05 0.00 0.00 57.45 57.06 1r21 n PHE 63 Cb 0.38 -0.69 -0.01 0.00 -0.94 0.00 0.00 39.48 38.22 1r21 n PHE 63 CO 0.00 0.00 0.00 0.45 -0.05 0.00 0.00 176.76 177.16 1r21 n SER 64 N -3.00 2.47 -0.07 4.37 2.88 -0.97 -4.94 113.62 114.36 1r21 n SER 64 Ca -0.31 1.20 -0.13 0.00 -1.33 0.00 0.00 58.87 58.30 1r21 n SER 64 Cb 0.85 -1.44 -0.04 0.00 -0.75 0.00 0.00 64.21 62.82 1r21 n SER 64 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 1r21 n SER 65 N 0.86 1.43 -0.13 -3.46 7.64 -1.26 -4.13 113.62 114.57 1r21 n SER 65 Ca 0.06 0.24 -0.09 0.00 1.01 0.00 0.00 58.87 60.09 1r21 n SER 65 Cb 0.35 -0.55 -0.01 0.00 -1.01 0.00 0.00 64.21 62.99 1r21 n SER 65 CO 0.00 0.00 0.00 0.74 -3.01 0.00 0.00 175.04 172.77 1r21 h THR 66 N -0.63 1.16 -2.99 0.44 2.02 -2.03 -3.33 112.91 107.54 1r21 h THR 66 Ca -0.24 -0.44 -0.62 0.00 0.77 0.00 0.00 66.41 65.88 1r21 h THR 66 Cb 1.04 0.75 -0.41 0.00 -1.74 0.00 0.00 68.15 67.78 1r21 h THR 66 CO -0.15 0.17 -0.64 0.20 0.37 0.00 0.00 175.52 175.47 1r21 s ASN 67 N -5.72 4.25 0.50 4.18 0.01 -1.26 -5.11 114.94 111.79 1r21 s ASN 67 Ca -0.13 -3.64 -0.19 0.00 -0.71 0.00 0.00 52.86 48.18 1r21 s ASN 67 Cb 0.10 -1.44 -0.08 0.00 0.41 0.00 0.00 41.25 40.25 1r21 s ASN 67 CO 0.74 -0.11 1.03 -2.16 -1.51 0.00 0.00 177.10 175.09 1r21 s PRO 68 N -1.09 3.74 0.85 -0.60 0.04 -1.25 -4.71 135.00 131.97 1r21 s PRO 68 Ca 0.25 1.30 -0.10 0.00 0.04 0.00 0.00 61.00 62.49 1r21 s PRO 68 Cb -0.05 -2.09 0.10 0.00 0.04 0.00 0.00 34.50 32.50 1r21 s PRO 68 CO -0.15 -0.47 1.12 0.99 0.04 0.00 0.00 177.00 178.52 1r21 s THR 69 N -2.11 2.66 0.06 1.26 2.01 -1.26 -4.80 115.64 113.46 1r21 s THR 69 Ca 0.66 0.22 0.06 0.00 0.31 0.00 0.00 61.69 62.94 1r21 s THR 69 Cb -0.16 -2.46 -0.03 0.00 0.01 0.00 0.00 72.50 69.87 1r21 s THR 69 CO 0.23 -0.28 -0.17 -1.10 -0.69 0.00 0.00 174.62 172.61 1r21 s GLN 70 N -4.77 1.05 -0.09 4.92 -0.21 0.48 -2.64 119.66 118.41 1r21 s GLN 70 Ca 0.64 -0.91 0.03 0.00 0.02 0.00 0.00 55.36 55.14 1r21 s GLN 70 Cb -0.20 -1.13 0.01 0.00 1.00 0.00 0.00 33.01 32.69 1r21 s GLN 70 CO 0.57 0.28 -0.17 0.08 -2.12 0.00 0.00 175.29 173.93 1r21 s VAL 71 N -0.97 1.52 -0.86 1.09 1.01 0.43 0.70 120.40 123.32 1r21 s VAL 71 Ca 0.03 -0.69 0.00 0.00 0.00 0.00 0.00 61.98 61.32 1r21 s VAL 71 Cb -0.09 -1.35 0.00 0.00 0.00 0.00 0.00 36.38 34.94 1r21 s VAL 71 CO 0.02 0.44 0.00 0.59 0.00 0.00 0.00 175.10 176.15 1r21 n ASN 72 N 3.79 -3.13 0.00 3.32 3.02 -0.48 0.25 115.26 122.03 1r21 n ASN 72 Ca -0.21 0.26 0.00 0.00 -0.03 0.00 0.00 54.58 54.60 1r21 n ASN 72 Cb 0.52 -2.75 0.00 0.00 -0.61 0.00 0.00 39.78 36.94 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 -0.64 1.67 3.80 7.41 0.00 -1.26 -5.02 105.19 111.16 1r21 n GLY 73 Ca -0.11 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.52 1r21 n GLY 73 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1r21 s SER 74 N -3.31 7.10 0.33 1.61 0.01 0.68 -5.04 113.70 115.07 1r21 s SER 74 Ca 0.00 1.30 -0.28 0.00 1.31 0.00 0.00 55.95 58.29 1r21 s SER 74 Cb 0.00 -2.38 -0.09 0.00 0.21 0.00 0.00 66.02 63.76 1r21 s SER 74 CO 0.00 0.25 1.11 -0.69 0.41 0.00 0.00 173.24 174.32 1r21 s VAL 75 N -1.01 3.44 -0.92 3.43 1.01 -1.26 -0.43 120.40 124.66 1r21 s VAL 75 Ca 0.30 1.33 -0.09 0.00 0.00 0.00 0.00 61.98 63.53 1r21 s VAL 75 Cb -0.20 -3.80 0.23 0.00 0.00 0.00 0.00 36.38 32.61 1r21 s VAL 75 CO 0.20 0.23 0.86 -0.63 0.00 0.00 0.00 175.10 175.76 1r21 s ILE 76 N -1.31 5.33 0.21 2.22 1.01 -1.08 -4.87 121.20 122.71 1r21 s ILE 76 Ca 0.50 -3.12 -0.08 0.00 0.00 0.00 0.00 60.65 57.94 1r21 s ILE 76 Cb -0.30 -4.27 0.14 0.00 0.01 0.00 0.00 42.46 38.04 1r21 s ILE 76 CO 0.38 -1.08 1.76 0.44 0.00 0.00 0.00 174.94 176.45 1r21 h ASP 77 N 6.98 1.07 -5.39 3.58 3.32 -1.94 -3.43 116.42 120.61 1r21 h ASP 77 Ca 0.13 -0.18 -0.38 0.00 0.02 0.00 0.00 57.03 56.62 1r21 h ASP 77 Cb 0.93 -0.28 -0.14 0.00 0.22 0.00 0.00 39.33 40.06 1r21 h ASP 77 CO 0.86 0.96 -0.55 -1.61 -1.72 0.00 0.00 179.24 177.18 1r21 s GLU 78 N -5.51 1.53 0.30 3.56 2.02 -1.26 -5.03 118.70 114.30 1r21 s GLU 78 Ca -0.12 -1.86 -0.29 0.00 0.02 0.00 0.00 54.97 52.71 1r21 s GLU 78 Cb 0.15 0.16 -0.13 0.00 0.10 0.00 0.00 34.13 34.41 1r21 s GLU 78 CO 0.84 -0.50 1.35 -2.30 0.02 0.00 0.00 175.26 174.66 1r21 n PRO 79 N -0.50 2.11 -4.24 0.39 -0.02 -1.26 -4.76 135.00 126.72 1r21 n PRO 79 Ca 0.04 0.74 -0.14 0.00 -2.02 0.00 0.00 63.50 62.12 1r21 n PRO 79 Cb 0.64 -2.36 -0.10 0.00 -0.02 0.00 0.00 33.50 31.66 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 -0.62 0.94 0.22 -1.45 -7.23 -1.02 -5.02 120.40 106.22 1r21 s VAL 80 Ca 0.61 -2.01 -0.29 0.00 -1.81 0.00 0.00 61.98 58.48 1r21 s VAL 80 Cb -0.60 -1.93 -0.09 0.00 0.56 0.00 0.00 36.38 34.33 1r21 s VAL 80 CO 0.56 -0.67 0.91 -0.60 -0.31 0.00 0.00 175.10 174.99 1r21 s ARG 81 N -3.82 4.80 -0.02 4.82 3.52 -1.26 -2.60 118.95 124.39 1r21 s ARG 81 Ca 0.18 1.42 0.01 0.00 -0.13 0.00 0.00 55.73 57.21 1r21 s ARG 81 Cb 0.04 -3.28 -0.04 0.00 -1.56 0.00 0.00 34.95 30.12 1r21 s ARG 81 CO 0.01 0.53 0.00 -0.51 -0.81 0.00 0.00 175.30 174.52 1r21 s LEU 82 N -1.17 3.53 0.17 -0.88 1.43 -1.12 -4.93 118.68 115.71 1r21 s LEU 82 Ca 0.40 0.02 0.10 0.00 -1.03 0.00 0.00 54.13 53.63 1r21 s LEU 82 Cb -0.25 -1.99 -0.04 0.00 0.03 0.00 0.00 46.19 43.93 1r21 s LEU 82 CO 0.31 0.30 -0.20 -0.54 0.23 0.00 0.00 176.35 176.44 1r21 s LYS 83 N -1.44 1.67 0.22 1.70 1.02 -1.26 -4.44 119.74 117.20 1r21 s LYS 83 Ca 0.19 -1.39 -0.31 0.00 0.02 0.00 0.00 55.97 54.47 1r21 s LYS 83 Cb -0.11 -1.96 -0.11 0.00 -0.52 0.00 0.00 37.83 35.12 1r21 s LYS 83 CO 0.09 0.43 1.62 -1.58 -0.92 0.00 0.00 175.35 174.99 1r21 s HIS 84 N -1.52 2.92 0.00 3.18 5.65 -1.26 -1.75 115.29 122.50 1r21 s HIS 84 Ca 0.20 0.60 0.00 0.00 0.25 0.00 0.00 55.06 56.11 1r21 s HIS 84 Cb -0.09 -4.03 0.00 0.00 -1.18 0.00 0.00 32.58 27.28 1r21 s HIS 84 CO 0.11 -3.73 0.00 0.41 -0.65 0.00 0.00 174.74 170.87 1r21 n GLY 85 N 3.28 0.25 3.78 1.59 0.00 -1.05 -4.99 105.19 108.06 1r21 n GLY 85 Ca 0.12 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.80 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 -2.47 6.01 -0.09 1.61 1.01 -0.72 -4.90 116.67 117.11 1r21 s ASP 86 Ca 0.00 2.10 0.03 0.00 0.71 0.00 0.00 52.55 55.38 1r21 s ASP 86 Cb 0.00 -2.58 -0.01 0.00 1.01 0.00 0.00 42.92 41.34 1r21 s ASP 86 CO 0.00 -1.02 -0.18 -0.69 0.21 0.00 0.00 175.17 173.49 1r21 s VAL 87 N -1.82 2.64 -0.14 -1.27 1.01 -1.26 -2.52 120.40 117.04 1r21 s VAL 87 Ca 0.70 -0.83 -0.04 0.00 0.00 0.00 0.00 61.98 61.81 1r21 s VAL 87 Cb -0.22 -2.05 -0.03 0.00 0.00 0.00 0.00 36.38 34.09 1r21 s VAL 87 CO 0.25 0.55 -0.01 -0.63 0.00 0.00 0.00 175.10 175.26 1r21 s ILE 88 N 0.04 4.15 -0.05 2.22 1.01 0.22 -1.38 121.20 127.42 1r21 s ILE 88 Ca -0.07 -0.28 0.03 0.00 0.00 0.00 0.00 60.65 60.33 1r21 s ILE 88 Cb -0.15 -2.81 0.01 0.00 0.01 0.00 0.00 42.46 39.52 1r21 s ILE 88 CO 0.05 0.52 -0.11 -0.89 0.00 0.00 0.00 174.94 174.51 1r21 s THR 89 N 0.00 1.03 0.00 2.92 2.01 0.22 0.14 115.64 121.95 1r21 s THR 89 Ca 0.02 -0.45 0.00 0.00 0.31 0.00 0.00 61.69 61.57 1r21 s THR 89 Cb -0.13 -0.92 0.00 0.00 0.01 0.00 0.00 72.50 71.46 1r21 s THR 89 CO 0.02 0.32 0.00 -0.38 -0.69 0.00 0.00 174.62 173.89 1r21 n ILE 90 N 3.54 0.00 -0.15 1.82 5.41 0.37 0.18 119.36 130.53 1r21 n ILE 90 Ca -0.21 0.00 -0.09 0.00 1.00 0.00 0.00 62.75 63.45 1r21 n ILE 90 Cb 0.53 -0.24 -0.00 0.00 -0.71 0.00 0.00 39.64 39.21 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 -1.89 -3.38 117.51 116.89 1r21 h ILE 91 Ca 0.00 -0.69 0.00 0.00 1.00 0.00 0.00 64.86 65.17 1r21 h ILE 91 Cb 0.00 0.86 0.00 0.00 -0.74 0.00 0.00 36.82 36.94 1r21 h ILE 91 CO 0.00 0.25 -0.35 0.47 0.00 0.00 0.00 178.15 178.51 1r21 n ASP 92 N -4.59 0.00 -4.18 1.72 8.00 -1.26 -5.10 116.55 111.14 1r21 n ASP 92 Ca 0.00 -1.71 -0.15 0.00 0.71 0.00 0.00 54.79 53.64 1r21 n ASP 92 Cb 0.17 -0.14 -0.11 0.00 -0.02 0.00 0.00 41.12 41.02 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 0.84 0.00 -1.24 0.52 -1.26 -5.15 118.95 112.66 1r21 s ARG 93 Ca 0.00 -1.11 0.07 0.00 -0.52 0.00 0.00 55.73 54.16 1r21 s ARG 93 Cb 0.00 -0.61 -0.02 0.00 0.52 0.00 0.00 34.95 34.85 1r21 s ARG 93 CO 0.00 0.11 -0.21 -1.54 0.02 0.00 0.00 175.30 173.68 1r21 s SER 94 N -2.29 2.43 0.04 0.23 1.04 -1.26 -0.48 113.70 113.42 1r21 s SER 94 Ca 0.04 -0.41 0.04 0.00 0.48 0.00 0.00 55.95 56.09 1r21 s SER 94 Cb -0.05 -0.25 -0.02 0.00 0.10 0.00 0.00 66.02 65.80 1r21 s SER 94 CO 0.01 0.23 -0.11 -0.36 0.98 0.00 0.00 173.24 173.99 1r21 s PHE 95 N -0.57 0.94 -0.02 5.02 0.40 0.36 -2.23 117.98 121.88 1r21 s PHE 95 Ca 0.08 -0.40 0.07 0.00 -0.60 0.00 0.00 56.93 56.07 1r21 s PHE 95 Cb -0.08 -0.55 -0.02 0.00 0.51 0.00 0.00 43.02 42.87 1r21 s PHE 95 CO -0.00 -0.01 -0.22 1.03 0.70 0.00 0.00 175.22 176.72 1r21 s ARG 96 N -1.33 2.20 -0.33 0.44 0.52 0.35 0.73 118.95 121.53 1r21 s ARG 96 Ca -0.03 -0.87 -0.02 0.00 -0.52 0.00 0.00 55.73 54.28 1r21 s ARG 96 Cb -0.08 -2.14 0.06 0.00 0.52 0.00 0.00 34.95 33.31 1r21 s ARG 96 CO 0.01 0.58 0.06 -0.47 0.02 0.00 0.00 175.30 175.50 1r21 s TYR 97 N -0.67 3.35 -0.21 -0.53 5.04 -1.05 -1.72 117.35 121.57 1r21 s TYR 97 Ca 0.11 -1.98 -0.02 0.00 -2.44 0.00 0.00 57.07 52.73 1r21 s TYR 97 Cb -0.10 -2.42 -0.00 0.00 0.35 0.00 0.00 41.96 39.79 1r21 s TYR 97 CO -0.00 -0.84 -0.09 -1.21 -1.34 0.00 0.00 175.55 172.07 1r21 s GLU 98 N 1.23 3.27 -0.47 4.97 2.02 -0.98 -2.52 118.70 126.22 1r21 s GLU 98 Ca -0.01 -0.69 -0.02 0.00 0.02 0.00 0.00 54.97 54.27 1r21 s GLU 98 Cb -0.20 -2.87 0.12 0.00 0.10 0.00 0.00 34.13 31.28 1r21 s GLU 98 CO -0.02 -0.19 0.26 1.21 0.02 0.00 0.00 175.26 176.55 1r21 s ASN 99 N 1.39 5.15 0.00 -0.19 2.47 -1.26 -2.26 114.94 120.24 1r21 s ASN 99 Ca 0.05 -2.33 0.30 0.00 0.42 0.00 0.00 52.86 51.30 1r21 s ASN 99 Cb -0.14 -1.81 1.58 0.00 -1.45 0.00 0.00 41.25 39.43 1r21 s ASN 99 CO -0.06 -0.46 2.04 1.21 -3.72 0.00 0.00 177.10 176.11