#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 -2.98 -1.84 2.03 -0.00 -1.26 -5.15 117.44 108.24 1r21 n TRP 2 Ca 0.00 -1.94 -0.38 0.00 -0.00 0.00 0.00 57.50 55.18 1r21 n TRP 2 Cb 0.00 1.16 0.04 0.00 -0.00 0.00 0.00 31.31 32.51 1r21 n TRP 2 CO 0.00 0.00 0.00 -2.14 -0.00 0.00 0.00 177.69 175.55 1r21 s PRO 3 N 0.55 2.99 -0.01 5.87 0.02 -1.26 -4.94 135.00 138.23 1r21 s PRO 3 Ca 0.31 2.10 0.20 0.00 0.02 0.00 0.00 61.00 63.63 1r21 s PRO 3 Cb 0.06 -2.10 0.57 0.00 0.02 0.00 0.00 34.50 33.05 1r21 s PRO 3 CO -0.12 -1.27 1.48 0.25 -0.33 0.00 0.00 177.00 177.02 1r21 n THR 4 N -1.32 1.06 -4.59 0.99 -2.24 -1.26 -4.93 114.28 101.99 1r21 n THR 4 Ca 0.12 -1.02 -0.25 0.00 -2.27 0.00 0.00 64.05 60.63 1r21 n THR 4 Cb 0.47 0.47 -0.14 0.00 -2.10 0.00 0.00 70.33 69.03 1r21 n THR 4 CO 0.00 0.00 0.00 -0.13 -0.57 0.00 0.00 175.07 174.37 1r21 s ARG 5 N -1.07 1.33 -0.03 -0.78 0.52 -1.26 0.23 118.95 117.88 1r21 s ARG 5 Ca 0.43 -0.93 -0.07 0.00 -0.52 0.00 0.00 55.73 54.64 1r21 s ARG 5 Cb 0.23 -1.44 0.01 0.00 0.52 0.00 0.00 34.95 34.27 1r21 s ARG 5 CO 0.29 0.36 0.16 -0.98 0.02 0.00 0.00 175.30 175.15 1r21 s ARG 6 N -1.22 0.35 -0.09 3.54 1.70 -1.08 -4.14 118.95 118.01 1r21 s ARG 6 Ca 0.07 -0.06 0.03 0.00 -0.47 0.00 0.00 55.73 55.30 1r21 s ARG 6 Cb -0.09 0.15 -0.01 0.00 -0.57 0.00 0.00 34.95 34.43 1r21 s ARG 6 CO 0.02 -0.07 -0.20 -1.17 -1.08 0.00 0.00 175.30 172.79 1r21 s LEU 7 N -0.61 2.31 -0.04 -1.89 2.96 -1.11 -3.14 118.68 117.16 1r21 s LEU 7 Ca -0.07 -0.45 0.04 0.00 -0.22 0.00 0.00 54.13 53.43 1r21 s LEU 7 Cb -0.04 -1.47 -0.00 0.00 0.50 0.00 0.00 46.19 45.17 1r21 s LEU 7 CO 0.01 0.20 -0.18 -0.69 -1.32 0.00 0.00 176.35 174.37 1r21 s VAL 8 N 0.12 1.47 -0.37 1.68 1.01 -1.04 0.15 120.40 123.42 1r21 s VAL 8 Ca -0.10 -0.74 -0.15 0.00 0.00 0.00 0.00 61.98 60.99 1r21 s VAL 8 Cb -0.16 -1.26 -0.00 0.00 0.00 0.00 0.00 36.38 34.96 1r21 s VAL 8 CO 0.06 0.42 0.34 -0.89 0.00 0.00 0.00 175.10 175.03 1r21 s THR 9 N -0.00 5.19 0.03 3.92 2.01 -1.18 0.64 115.64 126.25 1r21 s THR 9 Ca -0.03 -0.19 -0.30 0.00 0.31 0.00 0.00 61.69 61.48 1r21 s THR 9 Cb -0.11 -3.85 -0.04 0.00 0.01 0.00 0.00 72.50 68.50 1r21 s THR 9 CO 0.02 -0.17 1.11 -0.63 -0.69 0.00 0.00 174.62 174.27 1r21 s ILE 10 N 1.93 4.37 0.53 1.82 1.01 -0.53 -3.96 121.20 126.36 1r21 s ILE 10 Ca 0.10 1.70 -0.08 0.00 0.00 0.00 0.00 60.65 62.36 1r21 s ILE 10 Cb -0.17 -4.09 -0.04 0.00 0.01 0.00 0.00 42.46 38.17 1r21 s ILE 10 CO 0.12 0.12 0.89 -0.54 0.00 0.00 0.00 174.94 175.53 1r21 s LYS 11 N 1.12 3.60 0.45 2.79 1.02 -1.21 -3.86 119.74 123.65 1r21 s LYS 11 Ca 0.56 0.47 0.11 0.00 0.02 0.00 0.00 55.97 57.13 1r21 s LYS 11 Cb -0.26 -2.25 1.01 0.00 -0.52 0.00 0.00 37.83 35.81 1r21 s LYS 11 CO 0.28 -0.34 2.08 0.00 -0.92 0.00 0.00 175.35 176.45 1r21 h ARG 12 N 0.12 0.36 0.00 1.68 3.08 -1.91 -0.04 114.38 117.67 1r21 h ARG 12 Ca -0.46 -0.02 -0.00 0.00 0.07 0.00 0.00 59.98 59.57 1r21 h ARG 12 Cb 1.20 -0.08 -0.00 0.00 0.08 0.00 0.00 29.97 31.17 1r21 h ARG 12 CO 0.62 0.24 -0.00 0.66 -1.07 0.00 0.00 179.97 180.41 1r21 h SER 13 N 0.37 0.00 -0.15 7.04 4.64 -2.02 -3.45 113.55 119.98 1r21 h SER 13 Ca 0.12 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.44 1r21 h SER 13 Cb 0.04 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.13 1r21 h SER 13 CO -0.03 0.00 0.00 0.61 -0.87 0.00 0.00 176.83 176.54 1r21 n GLY 14 N -1.09 1.06 3.28 -0.77 0.00 -0.03 -5.09 105.19 102.55 1r21 n GLY 14 Ca -0.03 -0.47 -0.15 0.00 0.00 0.00 0.00 46.02 45.37 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 -2.15 1.23 0.40 1.61 -7.23 -1.26 -4.98 120.40 108.03 1r21 s VAL 15 Ca 0.00 -2.08 -0.26 0.00 -1.81 0.00 0.00 61.98 57.83 1r21 s VAL 15 Cb 0.00 -1.99 -0.09 0.00 0.56 0.00 0.00 36.38 34.86 1r21 s VAL 15 CO 0.00 -0.63 1.31 -1.81 -0.31 0.00 0.00 175.10 173.66 1r21 s ASP 16 N -3.22 6.31 0.00 4.85 1.01 -1.26 -3.31 116.67 121.05 1r21 s ASP 16 Ca 0.20 2.68 0.00 0.00 0.71 0.00 0.00 52.55 56.14 1r21 s ASP 16 Cb 0.03 -2.64 0.00 0.00 1.01 0.00 0.00 42.92 41.32 1r21 s ASP 16 CO 0.03 -0.86 0.00 0.61 0.21 0.00 0.00 175.17 175.17 1r21 n GLY 17 N 0.66 6.01 3.74 0.21 0.00 -1.25 -4.93 105.19 109.62 1r21 n GLY 17 Ca 0.04 -1.60 -0.38 0.00 0.00 0.00 0.00 46.02 44.08 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 1.42 -4.06 1.61 -0.02 -1.26 -4.78 135.00 127.91 1r21 n PRO 18 Ca 0.00 0.54 -0.23 0.00 -2.02 0.00 0.00 63.50 61.79 1r21 n PRO 18 Cb 0.00 -2.55 -0.06 0.00 -0.02 0.00 0.00 33.50 30.87 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 -1.33 2.76 -0.37 6.00 3.76 -1.26 -3.08 115.29 121.77 1r21 s HIS 19 Ca 0.77 -0.34 0.00 0.00 -0.15 0.00 0.00 55.06 55.34 1r21 s HIS 19 Cb -0.40 -1.62 0.13 0.00 1.11 0.00 0.00 32.58 31.79 1r21 s HIS 19 CO 0.45 0.34 0.19 0.12 -0.85 0.00 0.00 174.74 174.99 1r21 s PHE 20 N -2.38 1.42 0.46 1.40 5.36 0.39 -4.98 117.98 119.65 1r21 s PHE 20 Ca 0.38 -1.93 -0.25 0.00 -0.96 0.00 0.00 56.93 54.17 1r21 s PHE 20 Cb -0.04 -1.49 -0.08 0.00 -0.34 0.00 0.00 43.02 41.08 1r21 s PHE 20 CO 0.23 -0.82 1.41 -2.30 -1.46 0.00 0.00 175.22 172.28 1r21 n PRO 21 N 4.09 2.15 -2.52 10.12 -0.02 -1.26 -2.74 135.00 144.82 1r21 n PRO 21 Ca 0.06 0.77 -0.41 0.00 -2.02 0.00 0.00 63.50 61.90 1r21 n PRO 21 Cb 0.37 -2.60 -0.01 0.00 -0.02 0.00 0.00 33.50 31.24 1r21 n PRO 21 CO 0.00 0.00 0.00 -0.51 1.98 0.00 0.00 175.50 176.97 1r21 s LEU 22 N -2.66 3.67 0.03 2.45 2.01 -1.26 -4.67 118.68 118.25 1r21 s LEU 22 Ca 0.62 -2.05 0.25 0.00 0.01 0.00 0.00 54.13 52.96 1r21 s LEU 22 Cb -0.45 -2.58 0.47 0.00 0.01 0.00 0.00 46.19 43.64 1r21 s LEU 22 CO 0.57 -1.45 1.39 -1.54 1.01 0.00 0.00 176.35 176.33 1r21 n SER 23 N 9.12 0.54 -4.65 2.29 3.41 -1.26 -4.88 113.62 118.18 1r21 n SER 23 Ca 0.44 -0.12 -0.30 0.00 -0.26 0.00 0.00 58.87 58.63 1r21 n SER 23 Cb 0.48 0.23 -0.09 0.00 -0.26 0.00 0.00 64.21 64.57 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 -3.36 3.32 0.35 1.04 2.01 -1.26 -5.02 118.68 115.76 1r21 s LEU 24 Ca 0.10 -0.26 0.04 0.00 0.01 0.00 0.00 54.13 54.01 1r21 s LEU 24 Cb 0.16 -2.06 0.65 0.00 0.01 0.00 0.00 46.19 44.95 1r21 s LEU 24 CO 0.70 0.17 1.96 0.77 1.01 0.00 0.00 176.35 180.96 1r21 h SER 25 N 3.42 0.61 -3.98 2.29 4.64 -1.96 -3.42 113.55 115.15 1r21 h SER 25 Ca -0.48 -0.05 -0.42 0.00 -0.47 0.00 0.00 61.79 60.37 1r21 h SER 25 Cb 1.17 -0.15 -0.30 0.00 -0.31 0.00 0.00 62.40 62.81 1r21 h SER 25 CO 0.57 0.52 -0.79 0.42 -0.87 0.00 0.00 176.83 176.68 1r21 s THR 26 N -5.40 0.81 -0.21 2.95 -4.23 -1.26 -2.50 115.64 105.80 1r21 s THR 26 Ca -0.09 -0.41 -0.13 0.00 -1.18 0.00 0.00 61.69 59.88 1r21 s THR 26 Cb 0.17 -0.69 -0.05 0.00 1.34 0.00 0.00 72.50 73.27 1r21 s THR 26 CO 0.76 0.24 0.26 0.00 -0.54 0.00 0.00 174.62 175.33 1r21 s LEU 28 N 0.93 2.36 0.06 0.00 2.96 -1.26 0.28 118.68 124.00 1r21 s LEU 28 Ca 0.13 -0.42 0.03 0.00 -0.22 0.00 0.00 54.13 53.65 1r21 s LEU 28 Cb -0.13 -1.48 -0.04 0.00 0.50 0.00 0.00 46.19 45.04 1r21 s LEU 28 CO 0.05 0.22 0.03 -0.36 -1.32 0.00 0.00 176.35 174.97 1r21 s PHE 29 N -0.00 3.10 0.00 5.38 0.40 0.17 0.10 117.98 127.13 1r21 s PHE 29 Ca -0.07 0.05 0.00 0.00 -0.60 0.00 0.00 56.93 56.32 1r21 s PHE 29 Cb -0.15 -1.61 0.00 0.00 0.51 0.00 0.00 43.02 41.77 1r21 s PHE 29 CO 0.05 0.49 0.00 0.41 0.70 0.00 0.00 175.22 176.87 1r21 n GLY 30 N 0.79 2.80 0.27 4.36 0.00 -1.13 -2.59 105.19 109.69 1r21 n GLY 30 Ca -0.11 -1.19 -0.07 0.00 0.00 0.00 0.00 46.02 44.65 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 0.81 -7.09 1.61 3.08 -1.59 -1.29 114.38 109.90 1r21 h ARG 31 Ca 0.00 -0.29 -0.54 0.00 0.07 0.00 0.00 59.98 59.22 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 0.90 0.50 0.20 -1.07 0.00 0.00 179.97 180.50 1r21 s GLY 32 N -3.79 2.79 0.34 0.04 0.00 -1.26 -4.59 107.32 100.86 1r21 s GLY 32 Ca -0.10 1.10 0.08 0.00 0.00 0.00 0.00 44.72 45.80 1r21 s GLY 32 CO 0.83 1.51 1.81 1.19 0.00 0.00 0.00 173.10 178.44 1r21 h ILE 33 N 0.85 1.24 0.00 0.90 2.10 -1.95 -2.43 117.51 118.23 1r21 h ILE 33 Ca -0.51 -1.15 0.00 0.00 1.08 0.00 0.00 64.86 64.29 1r21 h ILE 33 Cb 1.31 1.43 0.00 0.00 -1.09 0.00 0.00 36.82 38.47 1r21 h ILE 33 CO 0.55 0.35 0.39 -1.84 -1.08 0.00 0.00 178.15 176.52 1r21 n GLU 34 N -4.15 0.06 -3.23 2.19 0.28 -1.26 -4.38 120.64 110.16 1r21 n GLU 34 Ca -0.01 0.51 -0.39 0.00 -0.16 0.00 0.00 57.16 57.11 1r21 n GLU 34 Cb 0.37 -2.10 -0.06 0.00 1.43 0.00 0.00 31.44 31.09 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 5.82 0.68 -3.95 0.00 3.32 -1.35 -3.28 116.42 117.67 1r21 h ASP 36 Ca -0.45 -0.08 -0.74 0.00 0.02 0.00 0.00 57.03 55.78 1r21 h ASP 36 Cb 1.20 -0.17 -0.31 0.00 0.22 0.00 0.00 39.33 40.26 1r21 h ASP 36 CO 0.70 0.62 -0.11 -0.63 -1.72 0.00 0.00 179.24 178.10 1r21 s ILE 37 N -5.34 4.65 0.01 0.35 -1.09 0.28 -4.91 121.20 115.15 1r21 s ILE 37 Ca -0.09 -2.86 -0.30 0.00 -2.23 0.00 0.00 60.65 55.16 1r21 s ILE 37 Cb 0.16 -3.93 -0.05 0.00 -1.58 0.00 0.00 42.46 37.06 1r21 s ILE 37 CO 0.78 -0.97 1.27 -0.60 -1.23 0.00 0.00 174.94 174.19 1r21 s ARG 38 N -0.14 4.35 -0.17 2.79 3.52 -1.24 -2.84 118.95 125.22 1r21 s ARG 38 Ca 0.19 1.82 0.00 0.00 -0.13 0.00 0.00 55.73 57.61 1r21 s ARG 38 Cb -0.15 -3.48 0.01 0.00 -1.56 0.00 0.00 34.95 29.77 1r21 s ARG 38 CO -0.07 -0.43 -0.16 0.42 -0.81 0.00 0.00 175.30 174.25 1r21 s ILE 39 N 1.87 2.50 -1.10 4.11 1.01 -0.49 -4.94 121.20 124.17 1r21 s ILE 39 Ca 0.60 -0.81 -0.12 0.00 0.00 0.00 0.00 60.65 60.32 1r21 s ILE 39 Cb -0.29 -2.06 0.22 0.00 0.01 0.00 0.00 42.46 40.34 1r21 s ILE 39 CO 0.26 0.51 1.19 -1.10 0.00 0.00 0.00 174.94 175.80 1r21 s GLN 40 N 1.06 4.06 -0.25 2.79 -0.21 -1.26 -3.81 119.66 122.04 1r21 s GLN 40 Ca -0.01 -2.81 -0.05 0.00 0.02 0.00 0.00 55.36 52.51 1r21 s GLN 40 Cb -0.14 -4.75 0.13 0.00 1.00 0.00 0.00 33.01 29.25 1r21 s GLN 40 CO -0.05 -1.47 0.49 -0.51 -2.12 0.00 0.00 175.29 171.63 1r21 s LEU 41 N 0.17 -0.91 0.48 2.90 1.43 -1.26 -5.04 118.68 116.46 1r21 s LEU 41 Ca 0.34 0.83 0.23 0.00 -1.03 0.00 0.00 54.13 54.50 1r21 s LEU 41 Cb -0.07 1.64 1.27 0.00 0.03 0.00 0.00 46.19 49.06 1r21 s LEU 41 CO -0.05 -0.26 1.92 -0.65 0.23 0.00 0.00 176.35 177.53 1r21 h PRO 42 N 8.10 0.19 -0.69 1.29 0.11 -2.01 -1.66 132.00 137.33 1r21 h PRO 42 Ca -0.19 -0.01 -0.06 0.00 0.11 0.00 0.00 66.00 65.85 1r21 h PRO 42 Cb 1.13 -0.04 -0.03 0.00 0.11 0.00 0.00 31.00 32.17 1r21 h PRO 42 CO 0.20 0.12 0.20 -0.39 -0.21 0.00 0.00 178.00 177.91 1r21 h VAL 43 N 0.19 1.25 -3.97 3.15 -1.51 -1.99 -3.44 116.25 109.94 1r21 h VAL 43 Ca 0.38 -0.90 -0.48 0.00 -1.23 0.00 0.00 66.70 64.47 1r21 h VAL 43 Cb 1.21 0.51 0.17 0.00 -2.13 0.00 0.00 31.29 31.05 1r21 h VAL 43 CO -0.07 0.35 0.20 -0.69 -1.23 0.00 0.00 177.57 176.13 1r21 s VAL 44 N -5.34 2.45 0.45 7.19 1.01 -0.62 -5.01 120.40 120.54 1r21 s VAL 44 Ca -0.11 0.15 0.02 0.00 0.00 0.00 0.00 61.98 62.03 1r21 s VAL 44 Cb 0.15 -2.46 0.00 0.00 0.00 0.00 0.00 36.38 34.08 1r21 s VAL 44 CO 0.83 -0.19 0.66 -0.44 0.00 0.00 0.00 175.10 175.96 1r21 s SER 45 N -3.09 5.75 0.26 3.32 0.01 -1.26 -4.83 113.70 113.86 1r21 s SER 45 Ca 0.65 0.15 -0.04 0.00 1.31 0.00 0.00 55.95 58.02 1r21 s SER 45 Cb -0.20 -1.35 0.33 0.00 0.21 0.00 0.00 66.02 65.01 1r21 s SER 45 CO 0.59 -0.74 1.88 0.11 0.41 0.00 0.00 173.24 175.48 1r21 h LYS 46 N 0.41 1.09 -2.09 12.44 1.57 -1.94 -2.90 116.57 125.16 1r21 h LYS 46 Ca -0.45 -0.14 -0.55 0.00 -1.87 0.00 0.00 60.65 57.64 1r21 h LYS 46 Cb 1.26 -0.21 -0.40 0.00 0.08 0.00 0.00 32.23 32.96 1r21 h LYS 46 CO 0.55 0.82 -0.95 1.04 -0.57 0.00 0.00 179.45 180.34 1r21 n GLN 47 N -4.34 1.57 0.28 3.15 6.02 -1.26 -3.71 117.38 119.09 1r21 n GLN 47 Ca 0.08 -3.83 -0.16 0.00 -0.01 0.00 0.00 57.00 53.07 1r21 n GLN 47 Cb 0.12 -1.73 -0.08 0.00 1.02 0.00 0.00 30.24 29.56 1r21 n GLN 47 CO 0.00 0.00 0.00 1.25 -1.01 0.00 0.00 177.06 177.30 1r21 h HIS 48 N 3.61 -0.61 -3.44 1.08 2.76 -1.48 -3.38 115.15 113.69 1r21 h HIS 48 Ca 0.12 -0.01 -0.04 0.00 -2.20 0.00 0.00 60.37 58.23 1r21 h HIS 48 Cb 0.80 0.20 -0.11 0.00 1.55 0.00 0.00 27.41 29.85 1r21 h HIS 48 CO 0.54 -0.38 -0.06 0.00 -1.30 0.00 0.00 177.93 176.74 1r21 s LYS 50 N -3.88 0.04 -0.35 0.00 2.20 -0.26 0.45 119.74 117.94 1r21 s LYS 50 Ca 0.09 0.24 -0.08 0.00 -0.36 0.00 0.00 55.97 55.87 1r21 s LYS 50 Cb 0.00 -0.16 0.03 0.00 -1.51 0.00 0.00 37.83 36.20 1r21 s LYS 50 CO -0.04 -0.14 0.15 0.42 -0.36 0.00 0.00 175.35 175.38 1r21 s ILE 51 N 0.90 4.12 0.18 5.43 1.01 0.80 0.36 121.20 133.99 1r21 s ILE 51 Ca -0.07 -1.01 -0.21 0.00 0.00 0.00 0.00 60.65 59.36 1r21 s ILE 51 Cb -0.10 -3.31 -0.08 0.00 0.01 0.00 0.00 42.46 38.98 1r21 s ILE 51 CO -0.04 -0.20 0.70 -1.61 0.00 0.00 0.00 174.94 173.80 1r21 s GLU 52 N 1.47 4.31 -0.15 2.79 2.02 0.83 0.17 118.70 130.14 1r21 s GLU 52 Ca -0.00 0.90 -0.03 0.00 0.02 0.00 0.00 54.97 55.86 1r21 s GLU 52 Cb -0.19 -3.04 -0.03 0.00 0.10 0.00 0.00 34.13 30.97 1r21 s GLU 52 CO 0.04 0.49 -0.04 0.42 0.02 0.00 0.00 175.26 176.19 1r21 s ILE 53 N -1.35 3.84 0.40 -1.63 -1.09 -1.04 0.24 121.20 120.57 1r21 s ILE 53 Ca 0.38 -0.38 0.08 0.00 -2.23 0.00 0.00 60.65 58.50 1r21 s ILE 53 Cb -0.19 -2.67 -0.05 0.00 -1.58 0.00 0.00 42.46 37.97 1r21 s ILE 53 CO 0.22 0.50 0.17 -1.00 -1.23 0.00 0.00 174.94 173.60 1r21 s HIS 54 N 0.31 2.62 0.35 3.97 3.76 0.39 -4.90 115.29 121.79 1r21 s HIS 54 Ca -0.04 -0.56 0.18 0.00 -0.15 0.00 0.00 55.06 54.49 1r21 s HIS 54 Cb -0.14 -1.91 1.23 0.00 1.11 0.00 0.00 32.58 32.87 1r21 s HIS 54 CO 0.03 0.21 1.53 0.39 -0.85 0.00 0.00 174.74 176.05 1r21 n GLU 55 N -1.22 -0.06 0.00 1.40 1.02 -1.26 -2.75 120.64 117.77 1r21 n GLU 55 Ca -0.01 1.35 0.00 0.00 -0.02 0.00 0.00 57.16 58.48 1r21 n GLU 55 Cb 0.64 -2.39 0.00 0.00 -0.02 0.00 0.00 31.44 29.67 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 -5.23 0.04 -3.87 3.49 6.02 -1.26 -5.11 117.38 111.46 1r21 n GLN 56 Ca 0.35 -0.41 -0.11 0.00 -0.01 0.00 0.00 57.00 56.82 1r21 n GLN 56 Cb 1.18 -0.51 -0.09 0.00 1.02 0.00 0.00 30.24 31.84 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 -0.01 0.55 -0.08 -1.09 2.02 -1.11 -5.12 118.70 113.85 1r21 s GLU 57 Ca 0.00 -0.48 -0.04 0.00 0.02 0.00 0.00 54.97 54.47 1r21 s GLU 57 Cb 0.00 0.23 -0.04 0.00 0.10 0.00 0.00 34.13 34.42 1r21 s GLU 57 CO 0.00 -0.14 0.08 0.00 0.02 0.00 0.00 175.26 175.22 1r21 s ALA 58 N -1.77 3.60 -0.05 5.21 0.00 -1.26 0.15 121.76 127.63 1r21 s ALA 58 Ca -0.12 -0.75 0.02 0.00 0.00 0.00 0.00 51.96 51.11 1r21 s ALA 58 Cb -0.05 -1.71 0.01 0.00 0.00 0.00 0.00 23.12 21.37 1r21 s ALA 58 CO -0.00 0.63 -0.10 0.42 0.00 0.00 0.00 175.76 176.70 1r21 s ILE 59 N -1.02 0.97 0.41 0.00 -1.09 0.66 -2.65 121.20 118.49 1r21 s ILE 59 Ca 0.16 -0.40 -0.23 0.00 -2.23 0.00 0.00 60.65 57.96 1r21 s ILE 59 Cb -0.12 -0.90 -0.10 0.00 -1.58 0.00 0.00 42.46 39.76 1r21 s ILE 59 CO 0.06 0.32 0.99 -0.22 -1.23 0.00 0.00 174.94 174.85 1r21 s LEU 60 N 0.63 4.06 -0.41 2.97 2.96 -0.65 0.29 118.68 128.53 1r21 s LEU 60 Ca -0.12 1.85 0.05 0.00 -0.22 0.00 0.00 54.13 55.69 1r21 s LEU 60 Cb -0.15 -4.34 0.18 0.00 0.50 0.00 0.00 46.19 42.39 1r21 s LEU 60 CO 0.03 -0.40 0.38 1.41 -1.32 0.00 0.00 176.35 176.44 1r21 n HIS 61 N -0.29 -0.90 -2.54 5.38 8.25 1.12 -2.31 115.22 123.92 1r21 n HIS 61 Ca 0.06 -3.31 -0.42 0.00 -0.26 0.00 0.00 57.72 53.79 1r21 n HIS 61 Cb 0.52 0.19 -0.03 0.00 1.12 0.00 0.00 29.99 31.78 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 -0.13 7.25 -0.01 0.41 3.84 -1.26 -1.10 114.94 123.94 1r21 s ASN 62 Ca 0.33 1.95 0.06 0.00 0.21 0.00 0.00 52.86 55.41 1r21 s ASN 62 Cb 0.06 -2.59 -0.09 0.00 -0.55 0.00 0.00 41.25 38.09 1r21 s ASN 62 CO -0.18 -0.30 0.13 0.49 -2.79 0.00 0.00 177.10 174.45 1r21 n PHE 63 N 3.26 0.00 -1.93 0.43 3.01 -1.02 -4.43 117.46 116.79 1r21 n PHE 63 Ca 0.05 0.00 -0.42 0.00 1.01 0.00 0.00 57.45 58.10 1r21 n PHE 63 Cb 0.48 -0.12 -0.03 0.00 -0.01 0.00 0.00 39.48 39.79 1r21 n PHE 63 CO 0.00 0.00 0.00 0.45 1.01 0.00 0.00 176.76 178.22 1r21 s SER 64 N -2.60 6.57 -0.16 4.37 0.15 -1.12 -4.94 113.70 115.98 1r21 s SER 64 Ca -0.02 2.69 -0.15 0.00 0.70 0.00 0.00 55.95 59.17 1r21 s SER 64 Cb 0.04 -2.61 -0.05 0.00 -1.71 0.00 0.00 66.02 61.69 1r21 s SER 64 CO 0.24 -0.80 -0.30 -1.54 1.20 0.00 0.00 173.24 172.04 1r21 n SER 65 N 3.16 1.73 -0.10 5.45 3.41 -1.26 -4.09 113.62 121.92 1r21 n SER 65 Ca 0.11 0.33 -0.10 0.00 -0.26 0.00 0.00 58.87 58.95 1r21 n SER 65 Cb 0.39 -0.73 -0.03 0.00 -0.26 0.00 0.00 64.21 63.58 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 -0.90 1.19 -3.18 6.66 2.02 -2.02 -3.32 112.91 113.35 1r21 h THR 66 Ca 0.00 -0.58 -0.70 0.00 0.77 0.00 0.00 66.41 65.90 1r21 h THR 66 Cb 0.85 1.01 -0.35 0.00 -1.74 0.00 0.00 68.15 67.91 1r21 h THR 66 CO 0.00 0.20 -0.07 0.59 0.37 0.00 0.00 175.52 176.61 1r21 n ASN 67 N -4.73 4.33 -4.78 4.18 3.02 -1.26 -5.08 115.26 110.95 1r21 n ASN 67 Ca -0.02 -3.18 -0.35 0.00 -0.03 0.00 0.00 54.58 51.00 1r21 n ASN 67 Cb 0.14 -1.03 0.01 0.00 -0.61 0.00 0.00 39.78 38.29 1r21 n ASN 67 CO 0.00 0.00 0.00 -2.16 -2.62 0.00 0.00 177.26 172.48 1r21 s PRO 68 N -1.59 3.32 0.96 3.52 0.04 -1.25 -4.63 135.00 135.36 1r21 s PRO 68 Ca 0.29 1.56 -0.12 0.00 0.04 0.00 0.00 61.00 62.78 1r21 s PRO 68 Cb -0.04 -2.00 0.16 0.00 0.04 0.00 0.00 34.50 32.66 1r21 s PRO 68 CO -0.10 -0.87 1.09 0.99 0.04 0.00 0.00 177.00 178.15 1r21 s THR 69 N -1.86 2.40 -0.03 1.26 2.01 -1.19 -4.71 115.64 113.52 1r21 s THR 69 Ca 0.72 0.13 0.00 0.00 0.31 0.00 0.00 61.69 62.85 1r21 s THR 69 Cb -0.23 -2.53 0.03 0.00 0.01 0.00 0.00 72.50 69.77 1r21 s THR 69 CO 0.28 -0.17 0.00 -1.10 -0.69 0.00 0.00 174.62 172.94 1r21 s GLN 70 N -4.86 0.31 -0.07 4.92 -0.21 0.50 -0.02 119.66 120.23 1r21 s GLN 70 Ca 0.65 0.09 0.04 0.00 0.02 0.00 0.00 55.36 56.15 1r21 s GLN 70 Cb -0.19 -0.52 0.00 0.00 1.00 0.00 0.00 33.01 33.30 1r21 s GLN 70 CO 0.58 -0.16 -0.18 0.08 -2.12 0.00 0.00 175.29 173.49 1r21 s VAL 71 N 1.14 1.56 -1.00 1.09 1.01 0.72 0.34 120.40 125.26 1r21 s VAL 71 Ca -0.08 -0.75 0.00 0.00 0.00 0.00 0.00 61.98 61.15 1r21 s VAL 71 Cb -0.13 -1.36 0.00 0.00 0.00 0.00 0.00 36.38 34.89 1r21 s VAL 71 CO -0.02 0.45 0.00 0.59 0.00 0.00 0.00 175.10 176.12 1r21 n ASN 72 N 3.44 -3.68 0.00 3.32 3.02 -1.05 0.40 115.26 120.71 1r21 n ASN 72 Ca -0.20 0.22 0.00 0.00 -0.03 0.00 0.00 54.58 54.57 1r21 n ASN 72 Cb 0.52 -3.16 0.00 0.00 -0.61 0.00 0.00 39.78 36.54 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 -0.75 0.43 3.05 7.41 0.00 -1.26 -5.05 105.19 109.03 1r21 n GLY 73 Ca -0.14 -0.99 -0.26 0.00 0.00 0.00 0.00 46.02 44.63 1r21 n GLY 73 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1r21 s SER 74 N -2.93 2.08 0.31 1.61 1.04 0.16 -5.12 113.70 110.86 1r21 s SER 74 Ca 0.00 -0.36 -0.29 0.00 0.48 0.00 0.00 55.95 55.78 1r21 s SER 74 Cb 0.00 -0.95 -0.10 0.00 0.10 0.00 0.00 66.02 65.07 1r21 s SER 74 CO 0.00 0.04 1.23 0.68 0.98 0.00 0.00 173.24 176.18 1r21 s VAL 75 N 0.70 2.99 -0.19 5.02 -7.23 -1.26 -0.20 120.40 120.24 1r21 s VAL 75 Ca -0.13 1.00 0.01 0.00 -1.81 0.00 0.00 61.98 61.05 1r21 s VAL 75 Cb -0.16 -3.64 0.03 0.00 0.56 0.00 0.00 36.38 33.17 1r21 s VAL 75 CO 0.03 0.24 -0.19 -0.63 -0.31 0.00 0.00 175.10 174.25 1r21 s ILE 76 N -1.14 2.05 -0.78 -0.62 1.01 0.97 -4.91 121.20 117.78 1r21 s ILE 76 Ca 0.47 -1.01 0.22 0.00 0.00 0.00 0.00 60.65 60.34 1r21 s ILE 76 Cb -0.37 -1.89 -0.18 0.00 0.01 0.00 0.00 42.46 40.03 1r21 s ILE 76 CO 0.49 0.46 0.95 0.47 0.00 0.00 0.00 174.94 177.31 1r21 n ASP 77 N 4.61 0.71 -3.92 3.58 8.00 -1.26 -3.19 116.55 125.08 1r21 n ASP 77 Ca -0.20 -0.58 -0.13 0.00 0.71 0.00 0.00 54.79 54.59 1r21 n ASP 77 Cb 0.49 0.97 -0.09 0.00 -0.02 0.00 0.00 41.12 42.48 1r21 n ASP 77 CO 0.00 0.00 0.00 -1.61 -0.39 0.00 0.00 177.20 175.20 1r21 s GLU 78 N -3.11 1.42 0.45 -1.24 2.02 -1.26 -4.75 118.70 112.22 1r21 s GLU 78 Ca 0.05 -1.68 -0.25 0.00 0.02 0.00 0.00 54.97 53.11 1r21 s GLU 78 Cb 0.16 0.32 -0.08 0.00 0.10 0.00 0.00 34.13 34.62 1r21 s GLU 78 CO 0.83 -0.51 1.44 -2.14 0.02 0.00 0.00 175.26 174.91 1r21 s PRO 79 N -3.90 3.71 0.08 0.39 0.02 -1.26 -4.39 135.00 129.65 1r21 s PRO 79 Ca 0.37 2.45 -0.01 0.00 0.02 0.00 0.00 61.00 63.83 1r21 s PRO 79 Cb 0.04 -2.68 -0.04 0.00 0.02 0.00 0.00 34.50 31.84 1r21 s PRO 79 CO 0.16 -0.81 -0.00 0.14 -0.33 0.00 0.00 177.00 176.15 1r21 s VAL 80 N -1.19 0.21 0.16 3.83 -7.23 -0.98 -4.98 120.40 110.23 1r21 s VAL 80 Ca 0.60 -1.85 -0.27 0.00 -1.81 0.00 0.00 61.98 58.65 1r21 s VAL 80 Cb -0.44 -1.71 -0.08 0.00 0.56 0.00 0.00 36.38 34.71 1r21 s VAL 80 CO 0.58 -0.81 0.86 -0.60 -0.31 0.00 0.00 175.10 174.81 1r21 s ARG 81 N -3.96 4.67 -0.01 4.82 3.52 -1.26 -1.64 118.95 125.09 1r21 s ARG 81 Ca 0.13 1.29 -0.02 0.00 -0.13 0.00 0.00 55.73 57.00 1r21 s ARG 81 Cb 0.08 -3.30 -0.04 0.00 -1.56 0.00 0.00 34.95 30.13 1r21 s ARG 81 CO -0.06 0.45 0.15 -0.51 -0.81 0.00 0.00 175.30 174.53 1r21 s LEU 82 N -0.80 4.23 0.22 -0.88 1.43 -1.08 -4.91 118.68 116.88 1r21 s LEU 82 Ca 0.40 0.29 0.10 0.00 -1.03 0.00 0.00 54.13 53.88 1r21 s LEU 82 Cb -0.24 -2.49 -0.04 0.00 0.03 0.00 0.00 46.19 43.45 1r21 s LEU 82 CO 0.28 0.27 -0.10 -0.54 0.23 0.00 0.00 176.35 176.50 1r21 s LYS 83 N -1.84 2.02 0.15 1.70 1.02 -1.26 -4.65 119.74 116.89 1r21 s LYS 83 Ca 0.25 -1.41 -0.31 0.00 0.02 0.00 0.00 55.97 54.52 1r21 s LYS 83 Cb -0.12 -2.07 -0.10 0.00 -0.52 0.00 0.00 37.83 35.01 1r21 s LYS 83 CO 0.17 0.40 1.60 -1.58 -0.92 0.00 0.00 175.35 175.01 1r21 s HIS 84 N -2.00 2.93 0.00 3.18 5.65 -1.26 -0.97 115.29 122.82 1r21 s HIS 84 Ca 0.27 0.54 0.00 0.00 0.25 0.00 0.00 55.06 56.12 1r21 s HIS 84 Cb -0.07 -3.96 0.00 0.00 -1.18 0.00 0.00 32.58 27.36 1r21 s HIS 84 CO 0.16 -3.61 0.00 0.41 -0.65 0.00 0.00 174.74 171.05 1r21 n GLY 85 N 3.82 0.93 3.76 1.59 0.00 -0.95 -5.03 105.19 109.31 1r21 n GLY 85 Ca 0.14 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.75 1r21 n GLY 85 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1r21 s ASP 86 N -2.86 6.68 -0.14 1.61 -1.08 -0.14 -4.84 116.67 115.90 1r21 s ASP 86 Ca 0.00 2.71 -0.01 0.00 -0.52 0.00 0.00 52.55 54.73 1r21 s ASP 86 Cb 0.00 -2.64 -0.02 0.00 -1.46 0.00 0.00 42.92 38.80 1r21 s ASP 86 CO 0.00 -0.65 -0.10 -0.69 0.52 0.00 0.00 175.17 174.26 1r21 s VAL 87 N -0.58 3.34 -0.17 1.11 1.01 -1.26 -2.39 120.40 121.46 1r21 s VAL 87 Ca 0.54 -0.56 -0.08 0.00 0.00 0.00 0.00 61.98 61.89 1r21 s VAL 87 Cb -0.41 -2.43 -0.04 0.00 0.00 0.00 0.00 36.38 33.50 1r21 s VAL 87 CO 0.49 0.52 0.09 -0.63 0.00 0.00 0.00 175.10 175.57 1r21 s ILE 88 N 0.32 5.04 -0.06 2.22 1.01 -0.09 -2.55 121.20 127.09 1r21 s ILE 88 Ca -0.08 0.05 0.03 0.00 0.00 0.00 0.00 60.65 60.65 1r21 s ILE 88 Cb -0.15 -3.25 0.01 0.00 0.01 0.00 0.00 42.46 39.07 1r21 s ILE 88 CO 0.05 0.49 -0.14 -0.89 0.00 0.00 0.00 174.94 174.46 1r21 s THR 89 N 0.03 1.21 0.00 2.92 2.01 1.04 0.39 115.64 123.24 1r21 s THR 89 Ca 0.07 -0.54 0.00 0.00 0.31 0.00 0.00 61.69 61.53 1r21 s THR 89 Cb -0.12 -1.09 0.00 0.00 0.01 0.00 0.00 72.50 71.31 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 3.63 0.00 -0.14 1.82 5.41 0.10 0.19 119.36 130.36 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 0.52 -0.83 -0.00 0.00 -0.71 0.00 0.00 39.64 38.63 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 1.19 0.00 1.39 2.04 -1.92 -3.37 117.51 116.84 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 0.75 0.00 0.00 -0.74 0.00 0.00 36.82 36.83 1r21 h ILE 91 CO 0.00 0.20 0.00 0.47 0.00 0.00 0.00 178.15 178.82 1r21 n ASP 92 N -4.65 0.32 -4.12 1.72 8.00 -1.26 -5.09 116.55 111.47 1r21 n ASP 92 Ca 0.01 -1.16 -0.15 0.00 0.71 0.00 0.00 54.79 54.20 1r21 n ASP 92 Cb 0.12 0.00 -0.11 0.00 -0.02 0.00 0.00 41.12 41.11 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 -0.16 0.70 0.06 -1.24 1.81 -1.26 -4.86 118.95 114.00 1r21 s ARG 93 Ca 0.00 -0.91 0.06 0.00 -1.72 0.00 0.00 55.73 53.16 1r21 s ARG 93 Cb 0.00 -0.54 -0.03 0.00 -0.45 0.00 0.00 34.95 33.94 1r21 s ARG 93 CO 0.00 0.11 -0.16 -1.12 -0.68 0.00 0.00 175.30 173.44 1r21 s SER 94 N -1.80 1.93 0.04 0.23 0.01 -1.25 0.00 113.70 112.86 1r21 s SER 94 Ca -0.04 -0.55 0.06 0.00 1.31 0.00 0.00 55.95 56.73 1r21 s SER 94 Cb -0.09 -0.11 -0.02 0.00 0.21 0.00 0.00 66.02 66.01 1r21 s SER 94 CO 0.01 0.03 -0.16 -0.36 0.41 0.00 0.00 173.24 173.17 1r21 s PHE 95 N -1.01 1.39 -0.19 2.43 0.40 0.16 -1.45 117.98 119.72 1r21 s PHE 95 Ca 0.02 -0.36 -0.04 0.00 -0.60 0.00 0.00 56.93 55.95 1r21 s PHE 95 Cb -0.09 -0.83 -0.02 0.00 0.51 0.00 0.00 43.02 42.59 1r21 s PHE 95 CO 0.02 0.05 -0.03 1.03 0.70 0.00 0.00 175.22 177.00 1r21 s ARG 96 N -1.15 3.56 -0.56 0.44 0.52 0.21 -0.91 118.95 121.05 1r21 s ARG 96 Ca 0.03 -0.56 -0.10 0.00 -0.52 0.00 0.00 55.73 54.59 1r21 s ARG 96 Cb -0.08 -2.99 0.14 0.00 0.52 0.00 0.00 34.95 32.54 1r21 s ARG 96 CO 0.01 0.03 0.44 -0.47 0.02 0.00 0.00 175.30 175.34 1r21 s TYR 97 N 0.91 3.46 -0.10 -0.53 5.04 -1.01 -2.51 117.35 122.61 1r21 s TYR 97 Ca 0.00 -1.94 0.03 0.00 -2.44 0.00 0.00 57.07 52.72 1r21 s TYR 97 Cb -0.14 -3.55 0.01 0.00 0.35 0.00 0.00 41.96 38.62 1r21 s TYR 97 CO 0.01 -0.98 -0.20 -1.21 -1.34 0.00 0.00 175.55 171.83 1r21 s GLU 98 N 1.01 2.70 -0.11 4.97 2.02 -1.19 -2.24 118.70 125.85 1r21 s GLU 98 Ca 0.09 -0.75 -0.07 0.00 0.02 0.00 0.00 54.97 54.26 1r21 s GLU 98 Cb -0.23 -2.11 -0.04 0.00 0.10 0.00 0.00 34.13 31.84 1r21 s GLU 98 CO -0.02 0.08 0.13 -0.80 0.02 0.00 0.00 175.26 174.68 1r21 s ASN 99 N 0.58 6.32 0.00 -0.19 0.01 -1.26 -2.62 114.94 117.77 1r21 s ASN 99 Ca -0.14 0.45 0.18 0.00 -0.71 0.00 0.00 52.86 52.63 1r21 s ASN 99 Cb -0.17 -2.03 0.14 0.00 0.41 0.00 0.00 41.25 39.60 1r21 s ASN 99 CO 0.05 0.40 1.06 -0.62 -1.51 0.00 0.00 177.10 176.48