#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1r21 n TRP 2 N 0.00 0.00 -1.74 2.03 -0.00 -1.26 -5.01 117.44 111.46 1r21 n TRP 2 Ca 0.00 0.00 -0.40 0.00 -0.00 0.00 0.00 57.50 57.10 1r21 n TRP 2 Cb 0.00 -0.74 0.01 0.00 -0.00 0.00 0.00 31.31 30.59 1r21 n TRP 2 CO 0.00 0.00 0.00 -2.30 -0.00 0.00 0.00 177.69 175.39 1r21 n PRO 3 N -3.45 2.16 -4.19 5.87 -0.02 -1.26 -5.02 135.00 129.08 1r21 n PRO 3 Ca -0.37 0.77 -0.19 0.00 -2.02 0.00 0.00 63.50 61.69 1r21 n PRO 3 Cb 0.83 -2.54 -0.16 0.00 -0.02 0.00 0.00 33.50 31.61 1r21 n PRO 3 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 1r21 s THR 4 N -1.19 0.53 -0.15 3.45 2.01 -1.07 -4.98 115.64 114.24 1r21 s THR 4 Ca 0.60 -0.17 -0.05 0.00 0.31 0.00 0.00 61.69 62.38 1r21 s THR 4 Cb -0.48 -0.53 -0.04 0.00 0.01 0.00 0.00 72.50 71.47 1r21 s THR 4 CO 0.58 0.20 0.03 -0.13 -0.69 0.00 0.00 174.62 174.62 1r21 s ARG 5 N 0.62 3.70 0.02 4.92 0.52 -1.26 0.29 118.95 127.76 1r21 s ARG 5 Ca -0.08 -0.39 -0.02 0.00 -0.52 0.00 0.00 55.73 54.72 1r21 s ARG 5 Cb -0.12 -3.06 -0.01 0.00 0.52 0.00 0.00 34.95 32.28 1r21 s ARG 5 CO 0.00 0.37 0.01 1.03 0.02 0.00 0.00 175.30 176.73 1r21 s ARG 6 N 0.07 0.34 -0.10 3.54 0.52 -0.97 -4.02 118.95 118.34 1r21 s ARG 6 Ca 0.03 -0.54 -0.00 0.00 -0.52 0.00 0.00 55.73 54.70 1r21 s ARG 6 Cb -0.13 0.13 -0.03 0.00 0.52 0.00 0.00 34.95 35.45 1r21 s ARG 6 CO 0.01 -0.06 -0.07 -0.51 0.02 0.00 0.00 175.30 174.69 1r21 s LEU 7 N -1.41 3.15 -0.08 2.53 1.43 -1.09 -2.78 118.68 120.43 1r21 s LEU 7 Ca -0.15 -0.08 0.05 0.00 -1.03 0.00 0.00 54.13 52.92 1r21 s LEU 7 Cb -0.09 -1.70 -0.01 0.00 0.03 0.00 0.00 46.19 44.41 1r21 s LEU 7 CO -0.00 0.30 -0.23 -0.69 0.23 0.00 0.00 176.35 175.96 1r21 s VAL 8 N -0.41 2.23 -0.37 -1.59 1.01 -1.13 0.51 120.40 120.65 1r21 s VAL 8 Ca 0.06 -0.99 -0.13 0.00 0.00 0.00 0.00 61.98 60.93 1r21 s VAL 8 Cb -0.12 -1.84 0.01 0.00 0.00 0.00 0.00 36.38 34.42 1r21 s VAL 8 CO 0.02 0.56 0.24 -0.89 0.00 0.00 0.00 175.10 175.03 1r21 s THR 9 N -0.02 5.01 0.06 3.92 2.01 -1.17 -1.21 115.64 124.24 1r21 s THR 9 Ca -0.07 -0.53 -0.31 0.00 0.31 0.00 0.00 61.69 61.09 1r21 s THR 9 Cb -0.15 -3.69 -0.07 0.00 0.01 0.00 0.00 72.50 68.60 1r21 s THR 9 CO 0.05 -0.14 1.40 -0.63 -0.69 0.00 0.00 174.62 174.60 1r21 s ILE 10 N 1.65 3.51 -0.10 1.82 1.01 -0.79 -1.28 121.20 127.02 1r21 s ILE 10 Ca 0.05 1.01 -0.20 0.00 0.00 0.00 0.00 60.65 61.50 1r21 s ILE 10 Cb -0.18 -3.65 -0.04 0.00 0.01 0.00 0.00 42.46 38.60 1r21 s ILE 10 CO 0.09 0.04 0.56 -0.75 0.00 0.00 0.00 174.94 174.88 1r21 s LYS 11 N 1.75 4.37 0.00 2.79 2.20 0.69 -4.49 119.74 127.05 1r21 s LYS 11 Ca 0.64 0.60 0.00 0.00 -0.36 0.00 0.00 55.97 56.86 1r21 s LYS 11 Cb -0.34 -3.44 0.00 0.00 -1.51 0.00 0.00 37.83 32.53 1r21 s LYS 11 CO 0.29 0.11 0.00 0.54 -0.36 0.00 0.00 175.35 175.93 1r21 n ARG 12 N 3.75 -0.27 0.00 4.03 1.74 -1.26 -1.72 116.66 122.93 1r21 n ARG 12 Ca -0.05 0.58 0.00 0.00 -0.77 0.00 0.00 57.85 57.61 1r21 n ARG 12 Cb 0.51 -0.67 0.00 0.00 -1.02 0.00 0.00 32.46 31.28 1r21 n ARG 12 CO 0.00 0.00 0.00 0.45 -1.52 0.00 0.00 177.63 176.56 1r21 n SER 13 N 1.44 0.00 0.00 0.55 2.88 -1.26 -2.45 113.62 114.78 1r21 n SER 13 Ca 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.54 1r21 n SER 13 Cb 0.31 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.77 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 3.01 3.77 0.46 0.00 -1.25 -5.09 105.19 106.09 1r21 n GLY 14 Ca 0.00 -0.64 -0.39 0.00 0.00 0.00 0.00 46.02 44.98 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 0.00 4.33 -0.48 1.61 1.01 -0.70 -4.93 120.40 121.23 1r21 s VAL 15 Ca 0.00 1.76 -0.19 0.00 0.00 0.00 0.00 61.98 63.55 1r21 s VAL 15 Cb 0.00 -4.17 0.05 0.00 0.00 0.00 0.00 36.38 32.26 1r21 s VAL 15 CO 0.00 0.52 0.58 -0.62 0.00 0.00 0.00 175.10 175.57 1r21 s ASP 16 N -1.14 6.22 0.61 3.32 -1.08 -1.26 0.25 116.67 123.59 1r21 s ASP 16 Ca 0.36 -0.84 0.00 0.00 -0.52 0.00 0.00 52.55 51.55 1r21 s ASP 16 Cb -0.24 -2.27 0.00 0.00 -1.46 0.00 0.00 42.92 38.95 1r21 s ASP 16 CO 0.27 -0.81 0.00 0.61 0.52 0.00 0.00 175.17 175.76 1r21 n GLY 17 N 5.15 -1.73 3.71 2.66 0.00 -0.40 -4.72 105.19 109.86 1r21 n GLY 17 Ca -0.07 -1.53 -0.37 0.00 0.00 0.00 0.00 46.02 44.06 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 -0.78 0.97 -2.74 1.61 -0.02 -1.26 -4.59 135.00 128.20 1r21 n PRO 18 Ca 0.00 0.39 -0.25 0.00 -2.02 0.00 0.00 63.50 61.62 1r21 n PRO 18 Cb 0.00 -2.48 0.01 0.00 -0.02 0.00 0.00 33.50 31.01 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 -1.49 3.32 -0.39 6.00 3.76 -1.26 -3.03 115.29 122.19 1r21 s HIS 19 Ca 0.81 0.50 0.02 0.00 -0.15 0.00 0.00 55.06 56.24 1r21 s HIS 19 Cb -0.37 -2.43 0.12 0.00 1.11 0.00 0.00 32.58 31.00 1r21 s HIS 19 CO 0.42 -0.47 0.17 0.12 -0.85 0.00 0.00 174.74 174.12 1r21 s PHE 20 N -2.73 2.34 0.59 1.40 5.36 0.18 -4.95 117.98 120.17 1r21 s PHE 20 Ca 0.49 -2.41 -0.20 0.00 -0.96 0.00 0.00 56.93 53.86 1r21 s PHE 20 Cb -0.10 -2.12 -0.03 0.00 -0.34 0.00 0.00 43.02 40.43 1r21 s PHE 20 CO 0.42 -0.83 1.34 -2.14 -1.46 0.00 0.00 175.22 172.54 1r21 s PRO 21 N 0.75 2.87 -0.24 10.12 0.02 -1.26 -2.68 135.00 144.57 1r21 s PRO 21 Ca 0.14 2.18 -0.13 0.00 0.02 0.00 0.00 61.00 63.21 1r21 s PRO 21 Cb -0.22 -2.08 -0.04 0.00 0.02 0.00 0.00 34.50 32.18 1r21 s PRO 21 CO -0.09 -1.38 0.29 -0.51 -0.33 0.00 0.00 177.00 174.98 1r21 s LEU 22 N -3.89 4.09 -0.03 -5.54 1.43 -1.26 -4.88 118.68 108.60 1r21 s LEU 22 Ca 0.77 0.25 0.02 0.00 -1.03 0.00 0.00 54.13 54.14 1r21 s LEU 22 Cb -0.40 -2.31 -0.03 0.00 0.03 0.00 0.00 46.19 43.48 1r21 s LEU 22 CO 0.45 -0.06 0.00 -1.54 0.23 0.00 0.00 176.35 175.43 1r21 n SER 23 N 4.77 4.24 -4.61 2.29 3.41 -1.26 -5.01 113.62 117.46 1r21 n SER 23 Ca -0.11 -0.00 -0.34 0.00 -0.26 0.00 0.00 58.87 58.15 1r21 n SER 23 Cb 0.51 0.47 -0.10 0.00 -0.26 0.00 0.00 64.21 64.83 1r21 n SER 23 CO 0.00 0.00 0.00 -0.22 -0.16 0.00 0.00 175.04 174.66 1r21 s LEU 24 N -4.36 3.50 0.28 1.04 2.96 -1.26 -5.01 118.68 115.83 1r21 s LEU 24 Ca -0.02 0.03 -0.03 0.00 -0.22 0.00 0.00 54.13 53.90 1r21 s LEU 24 Cb 0.01 -1.83 0.39 0.00 0.50 0.00 0.00 46.19 45.26 1r21 s LEU 24 CO 0.11 0.27 1.91 0.77 -1.32 0.00 0.00 176.35 178.08 1r21 h SER 25 N 5.99 0.93 -3.48 3.68 4.64 -1.94 -3.38 113.55 119.99 1r21 h SER 25 Ca -0.41 -0.07 -0.66 0.00 -0.47 0.00 0.00 61.79 60.18 1r21 h SER 25 Cb 1.19 -0.24 -0.16 0.00 -0.31 0.00 0.00 62.40 62.88 1r21 h SER 25 CO 0.60 0.75 0.14 0.42 -0.87 0.00 0.00 176.83 177.87 1r21 s THR 26 N -5.70 4.81 -0.18 2.95 -4.23 -1.26 -2.15 115.64 109.88 1r21 s THR 26 Ca -0.11 -0.02 -0.20 0.00 -1.18 0.00 0.00 61.69 60.18 1r21 s THR 26 Cb 0.17 -4.25 -0.03 0.00 1.34 0.00 0.00 72.50 69.73 1r21 s THR 26 CO 0.80 -0.68 0.57 0.00 -0.54 0.00 0.00 174.62 174.76 1r21 s LEU 28 N 1.56 2.15 0.02 0.00 2.96 -1.26 -0.11 118.68 123.99 1r21 s LEU 28 Ca 0.27 -0.43 0.03 0.00 -0.22 0.00 0.00 54.13 53.78 1r21 s LEU 28 Cb -0.16 -1.37 -0.03 0.00 0.50 0.00 0.00 46.19 45.13 1r21 s LEU 28 CO 0.10 0.32 -0.05 -0.36 -1.32 0.00 0.00 176.35 175.04 1r21 s PHE 29 N -0.61 2.92 0.00 5.38 0.40 0.84 0.11 117.98 127.03 1r21 s PHE 29 Ca 0.10 -0.02 0.00 0.00 -0.60 0.00 0.00 56.93 56.41 1r21 s PHE 29 Cb -0.10 -1.60 0.00 0.00 0.51 0.00 0.00 43.02 41.82 1r21 s PHE 29 CO -0.01 0.40 0.00 0.41 0.70 0.00 0.00 175.22 176.73 1r21 n GLY 30 N 1.40 2.10 0.25 4.36 0.00 -0.98 -2.36 105.19 109.95 1r21 n GLY 30 Ca -0.15 -1.33 -0.10 0.00 0.00 0.00 0.00 46.02 44.44 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 0.74 -7.03 1.61 3.08 -1.66 -0.50 114.38 110.62 1r21 h ARG 31 Ca 0.00 -0.38 -0.56 0.00 0.07 0.00 0.00 59.98 59.11 1r21 h ARG 31 Cb 0.00 0.01 0.16 0.00 0.08 0.00 0.00 29.97 30.22 1r21 h ARG 31 CO 0.00 1.00 0.38 0.41 -1.07 0.00 0.00 179.97 180.69 1r21 n GLY 32 N 0.05 0.25 0.24 0.04 0.00 -1.26 -4.58 105.19 99.92 1r21 n GLY 32 Ca -0.02 -0.18 0.08 0.00 0.00 0.00 0.00 46.02 45.91 1r21 n GLY 32 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 1r21 h ILE 33 N 0.40 0.89 -0.05 -0.61 6.09 -1.97 -2.03 117.51 120.23 1r21 h ILE 33 Ca -0.50 -0.61 0.01 0.00 -1.37 0.00 0.00 64.86 62.40 1r21 h ILE 33 Cb 1.35 1.35 -0.00 0.00 0.47 0.00 0.00 36.82 39.98 1r21 h ILE 33 CO 0.52 0.16 0.06 -0.08 -3.07 0.00 0.00 178.15 175.74 1r21 h GLU 34 N 0.00 0.00 -6.52 2.19 4.81 -1.95 -3.42 114.58 109.69 1r21 h GLU 34 Ca -0.00 0.00 -0.53 0.00 -0.13 0.00 0.00 59.36 58.70 1r21 h GLU 34 Cb 0.34 0.00 0.01 0.00 0.63 0.00 0.00 28.75 29.73 1r21 h GLU 34 CO 0.02 0.00 0.60 0.00 -0.73 0.00 0.00 179.01 178.91 1r21 h ASP 36 N 6.59 0.70 -3.98 0.00 3.32 -1.26 -3.28 116.42 118.52 1r21 h ASP 36 Ca -0.42 -0.07 -0.72 0.00 0.02 0.00 0.00 57.03 55.84 1r21 h ASP 36 Cb 1.21 -0.18 -0.33 0.00 0.22 0.00 0.00 39.33 40.26 1r21 h ASP 36 CO 0.82 0.61 -0.28 -0.63 -1.72 0.00 0.00 179.24 178.04 1r21 s ILE 37 N -5.41 4.12 0.32 0.35 -1.09 0.29 -4.92 121.20 114.87 1r21 s ILE 37 Ca -0.09 -2.73 -0.28 0.00 -2.23 0.00 0.00 60.65 55.31 1r21 s ILE 37 Cb 0.16 -3.66 -0.10 0.00 -1.58 0.00 0.00 42.46 37.29 1r21 s ILE 37 CO 0.78 -0.89 1.18 -0.13 -1.23 0.00 0.00 174.94 174.64 1r21 s ARG 38 N 0.15 4.42 -0.08 2.79 0.52 -1.24 -2.33 118.95 123.18 1r21 s ARG 38 Ca 0.16 1.94 0.00 0.00 -0.52 0.00 0.00 55.73 57.31 1r21 s ARG 38 Cb -0.19 -3.04 0.02 0.00 0.52 0.00 0.00 34.95 32.27 1r21 s ARG 38 CO -0.04 -0.03 -0.07 0.42 0.02 0.00 0.00 175.30 175.59 1r21 s ILE 39 N -1.22 0.90 -1.14 1.52 1.01 -0.19 -4.88 121.20 117.21 1r21 s ILE 39 Ca 0.49 -0.26 -0.09 0.00 0.00 0.00 0.00 60.65 60.78 1r21 s ILE 39 Cb -0.34 -0.91 0.26 0.00 0.01 0.00 0.00 42.46 41.48 1r21 s ILE 39 CO 0.44 0.33 1.25 0.00 0.00 0.00 0.00 174.94 176.97 1r21 n GLN 40 N 4.52 3.64 -3.45 2.79 1.13 -1.26 -3.85 117.38 120.91 1r21 n GLN 40 Ca -0.17 -4.32 -0.04 0.00 -1.94 0.00 0.00 57.00 50.53 1r21 n GLN 40 Cb 0.51 -2.65 -0.06 0.00 0.11 0.00 0.00 30.24 28.15 1r21 n GLN 40 CO 0.00 0.00 0.00 -0.51 -1.44 0.00 0.00 177.06 175.11 1r21 s LEU 41 N -0.91 -0.93 0.50 1.08 1.43 -1.26 -5.05 118.68 113.53 1r21 s LEU 41 Ca 0.34 0.88 0.25 0.00 -1.03 0.00 0.00 54.13 54.57 1r21 s LEU 41 Cb -0.06 1.69 1.33 0.00 0.03 0.00 0.00 46.19 49.19 1r21 s LEU 41 CO -0.04 -0.25 1.91 -0.65 0.23 0.00 0.00 176.35 177.55 1r21 h PRO 42 N 8.10 0.13 0.00 1.29 0.11 -2.03 -0.98 132.00 138.61 1r21 h PRO 42 Ca -0.19 -0.01 -0.02 0.00 0.11 0.00 0.00 66.00 65.89 1r21 h PRO 42 Cb 1.13 -0.03 -0.00 0.00 0.11 0.00 0.00 31.00 32.21 1r21 h PRO 42 CO 0.19 0.08 -0.12 -0.39 -0.21 0.00 0.00 178.00 177.56 1r21 h VAL 43 N 0.13 0.59 -4.23 3.15 -1.51 -1.99 -3.43 116.25 108.95 1r21 h VAL 43 Ca 0.39 -0.51 -0.50 0.00 -1.23 0.00 0.00 66.70 64.85 1r21 h VAL 43 Cb 1.34 1.33 0.06 0.00 -2.13 0.00 0.00 31.29 31.89 1r21 h VAL 43 CO -0.06 0.11 0.36 -0.69 -1.23 0.00 0.00 177.57 176.07 1r21 s VAL 44 N -4.23 4.35 0.19 7.19 1.01 -0.37 -4.99 120.40 123.55 1r21 s VAL 44 Ca -0.03 0.63 0.06 0.00 0.00 0.00 0.00 61.98 62.63 1r21 s VAL 44 Cb 0.13 -3.74 -0.04 0.00 0.00 0.00 0.00 36.38 32.74 1r21 s VAL 44 CO 0.59 -0.93 0.15 -0.44 0.00 0.00 0.00 175.10 174.47 1r21 s SER 45 N -4.22 5.52 0.30 3.32 0.01 -1.26 -4.77 113.70 112.60 1r21 s SER 45 Ca 0.55 -0.16 -0.01 0.00 1.31 0.00 0.00 55.95 57.63 1r21 s SER 45 Cb -0.11 -1.43 0.47 0.00 0.21 0.00 0.00 66.02 65.15 1r21 s SER 45 CO 0.52 0.04 1.96 0.11 0.41 0.00 0.00 173.24 176.28 1r21 h LYS 46 N 2.16 1.03 -1.61 12.44 1.57 -1.91 -2.01 116.57 128.24 1r21 h LYS 46 Ca -0.48 -0.07 -0.64 0.00 -1.87 0.00 0.00 60.65 57.59 1r21 h LYS 46 Cb 1.21 -0.23 -0.38 0.00 0.08 0.00 0.00 32.23 32.92 1r21 h LYS 46 CO 0.62 0.70 -0.23 1.04 -0.57 0.00 0.00 179.45 181.02 1r21 n GLN 47 N -4.40 3.24 0.20 3.15 1.13 -1.26 -3.88 117.38 115.56 1r21 n GLN 47 Ca 0.08 -4.21 -0.15 0.00 -1.94 0.00 0.00 57.00 50.78 1r21 n GLN 47 Cb 0.04 -2.26 -0.07 0.00 0.11 0.00 0.00 30.24 28.06 1r21 n GLN 47 CO 0.00 0.00 0.00 1.25 -1.44 0.00 0.00 177.06 176.87 1r21 h HIS 48 N 2.67 -0.66 -3.52 1.08 2.76 -0.97 -3.38 115.15 113.13 1r21 h HIS 48 Ca 0.38 -0.00 -0.05 0.00 -2.20 0.00 0.00 60.37 58.50 1r21 h HIS 48 Cb 0.70 0.25 -0.11 0.00 1.55 0.00 0.00 27.41 29.80 1r21 h HIS 48 CO 0.93 -0.38 -0.09 0.00 -1.30 0.00 0.00 177.93 177.09 1r21 s LYS 50 N -3.92 0.22 -0.44 0.00 2.20 -0.64 -0.11 119.74 117.04 1r21 s LYS 50 Ca 0.13 0.53 -0.11 0.00 -0.36 0.00 0.00 55.97 56.16 1r21 s LYS 50 Cb 0.00 -0.11 0.09 0.00 -1.51 0.00 0.00 37.83 36.30 1r21 s LYS 50 CO -0.01 -0.16 0.31 0.42 -0.36 0.00 0.00 175.35 175.55 1r21 s ILE 51 N 1.23 4.48 0.13 5.43 1.01 0.85 0.34 121.20 134.67 1r21 s ILE 51 Ca -0.09 -1.40 -0.30 0.00 0.00 0.00 0.00 60.65 58.86 1r21 s ILE 51 Cb -0.10 -3.76 -0.06 0.00 0.01 0.00 0.00 42.46 38.54 1r21 s ILE 51 CO -0.08 -0.58 0.96 -0.70 0.00 0.00 0.00 174.94 174.54 1r21 s GLU 52 N 1.47 4.72 -0.15 2.79 2.12 0.83 -1.59 118.70 128.90 1r21 s GLU 52 Ca 0.04 1.47 -0.05 0.00 0.36 0.00 0.00 54.97 56.78 1r21 s GLU 52 Cb -0.24 -3.36 -0.04 0.00 0.26 0.00 0.00 34.13 30.75 1r21 s GLU 52 CO 0.03 0.26 0.04 0.42 -0.54 0.00 0.00 175.26 175.46 1r21 s ILE 53 N -0.19 4.60 0.40 -3.70 -1.09 -0.91 0.11 121.20 120.43 1r21 s ILE 53 Ca 0.46 -0.12 0.01 0.00 -2.23 0.00 0.00 60.65 58.77 1r21 s ILE 53 Cb -0.24 -3.02 -0.00 0.00 -1.58 0.00 0.00 42.46 37.62 1r21 s ILE 53 CO 0.30 0.52 0.03 1.41 -1.23 0.00 0.00 174.94 175.97 1r21 n HIS 54 N 3.01 0.79 -0.17 3.97 8.25 0.53 -4.87 115.22 126.72 1r21 n HIS 54 Ca -0.18 -2.10 -0.05 0.00 -0.26 0.00 0.00 57.72 55.14 1r21 n HIS 54 Cb 0.53 -0.22 -0.04 0.00 1.12 0.00 0.00 29.99 31.38 1r21 n HIS 54 CO 0.00 0.00 0.00 0.39 0.64 0.00 0.00 176.34 177.37 1r21 n GLU 55 N -0.99 -0.18 -1.11 -0.41 -0.58 -1.26 -3.11 120.64 113.00 1r21 n GLU 55 Ca -0.15 0.67 0.01 0.00 -0.42 0.00 0.00 57.16 57.27 1r21 n GLU 55 Cb 0.53 -0.99 -0.00 0.00 -0.57 0.00 0.00 31.44 30.41 1r21 n GLU 55 CO 0.00 0.00 0.00 0.94 -0.48 0.00 0.00 177.13 177.59 1r21 n GLN 56 N -4.36 0.00 -3.98 3.49 7.27 -1.26 -5.10 117.38 113.44 1r21 n GLN 56 Ca 0.01 -1.45 -0.12 0.00 0.07 0.00 0.00 57.00 55.52 1r21 n GLN 56 Cb 0.11 -0.02 -0.13 0.00 2.41 0.00 0.00 30.24 32.61 1r21 n GLN 56 CO 0.00 0.00 0.00 -1.21 0.07 0.00 0.00 177.06 175.92 1r21 s GLU 57 N 0.00 0.25 -0.17 3.69 0.41 -1.18 -5.09 118.70 116.61 1r21 s GLU 57 Ca 0.18 -0.35 -0.06 0.00 -0.41 0.00 0.00 54.97 54.33 1r21 s GLU 57 Cb 0.20 -0.07 -0.03 0.00 -1.78 0.00 0.00 34.13 32.45 1r21 s GLU 57 CO -0.09 0.01 0.02 0.00 -0.49 0.00 0.00 175.26 174.71 1r21 s ALA 58 N -0.71 3.23 -0.13 5.21 0.00 -1.26 -0.35 121.76 127.75 1r21 s ALA 58 Ca -0.07 -0.78 0.03 0.00 0.00 0.00 0.00 51.96 51.15 1r21 s ALA 58 Cb -0.05 -1.76 0.01 0.00 0.00 0.00 0.00 23.12 21.32 1r21 s ALA 58 CO -0.00 0.20 -0.23 0.42 0.00 0.00 0.00 175.76 176.15 1r21 s ILE 59 N 0.35 2.05 0.43 0.00 -1.09 0.31 -2.87 121.20 120.38 1r21 s ILE 59 Ca -0.00 -0.99 -0.21 0.00 -2.23 0.00 0.00 60.65 57.22 1r21 s ILE 59 Cb -0.13 -1.80 -0.10 0.00 -1.58 0.00 0.00 42.46 38.85 1r21 s ILE 59 CO 0.01 0.55 0.97 -0.22 -1.23 0.00 0.00 174.94 175.03 1r21 s LEU 60 N 0.65 3.97 -0.42 2.97 0.20 -0.79 0.29 118.68 125.55 1r21 s LEU 60 Ca -0.11 1.77 0.04 0.00 0.69 0.00 0.00 54.13 56.52 1r21 s LEU 60 Cb -0.16 -4.48 0.17 0.00 -0.43 0.00 0.00 46.19 41.29 1r21 s LEU 60 CO 0.02 -0.43 0.37 -1.00 -0.29 0.00 0.00 176.35 175.02 1r21 s HIS 61 N -2.06 0.83 0.12 5.38 3.76 1.05 -2.76 115.29 121.61 1r21 s HIS 61 Ca 0.62 -2.16 -0.30 0.00 -0.15 0.00 0.00 55.06 53.07 1r21 s HIS 61 Cb -0.12 -0.80 -0.07 0.00 1.11 0.00 0.00 32.58 32.70 1r21 s HIS 61 CO 0.16 -0.87 1.23 1.21 -0.85 0.00 0.00 174.74 175.62 1r21 s ASN 62 N 0.16 7.04 -0.09 1.40 3.84 -1.26 -1.62 114.94 124.41 1r21 s ASN 62 Ca 0.32 2.15 0.11 0.00 0.21 0.00 0.00 52.86 55.65 1r21 s ASN 62 Cb 0.03 -2.59 -0.16 0.00 -0.55 0.00 0.00 41.25 37.98 1r21 s ASN 62 CO -0.18 -0.46 0.10 0.49 -2.79 0.00 0.00 177.10 174.26 1r21 n PHE 63 N 3.37 0.00 -1.73 0.43 3.01 -1.02 -4.70 117.46 116.82 1r21 n PHE 63 Ca 0.07 0.00 -0.39 0.00 1.01 0.00 0.00 57.45 58.14 1r21 n PHE 63 Cb 0.45 -0.52 0.03 0.00 -0.01 0.00 0.00 39.48 39.43 1r21 n PHE 63 CO 0.00 0.00 0.00 0.45 1.01 0.00 0.00 176.76 178.22 1r21 n SER 64 N -2.32 2.56 -0.00 4.37 2.88 -1.16 -4.95 113.62 115.00 1r21 n SER 64 Ca -0.15 1.01 -0.04 0.00 -1.33 0.00 0.00 58.87 58.35 1r21 n SER 64 Cb 0.76 -1.55 -0.01 0.00 -0.75 0.00 0.00 64.21 62.65 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 -0.63 0.96 -0.25 -3.46 7.64 -1.26 -4.38 113.62 112.24 1r21 n SER 65 Ca 0.09 0.14 -0.04 0.00 1.01 0.00 0.00 58.87 60.07 1r21 n SER 65 Cb 0.43 -0.33 0.12 0.00 -1.01 0.00 0.00 64.21 63.42 1r21 n SER 65 CO 0.00 0.00 0.00 0.71 -3.01 0.00 0.00 175.04 172.74 1r21 h THR 66 N -0.23 1.25 -2.94 0.44 1.35 -2.03 -3.34 112.91 107.42 1r21 h THR 66 Ca -0.07 -0.77 -0.61 0.00 -0.55 0.00 0.00 66.41 64.41 1r21 h THR 66 Cb 0.61 0.37 -0.41 0.00 -1.73 0.00 0.00 68.15 66.99 1r21 h THR 66 CO -0.04 0.31 -0.71 0.20 -0.25 0.00 0.00 175.52 175.04 1r21 s ASN 67 N -6.41 3.76 0.41 5.36 0.01 -1.26 -5.12 114.94 111.69 1r21 s ASN 67 Ca -0.12 -3.31 -0.24 0.00 -0.71 0.00 0.00 52.86 48.49 1r21 s ASN 67 Cb 0.16 -1.23 -0.09 0.00 0.41 0.00 0.00 41.25 40.50 1r21 s ASN 67 CO 0.82 -0.16 1.07 -2.16 -1.51 0.00 0.00 177.10 175.16 1r21 s PRO 68 N -0.58 4.08 0.88 -0.60 0.04 -1.26 -4.70 135.00 132.86 1r21 s PRO 68 Ca 0.24 1.54 -0.10 0.00 0.04 0.00 0.00 61.00 62.72 1r21 s PRO 68 Cb -0.10 -2.49 0.13 0.00 0.04 0.00 0.00 34.50 32.08 1r21 s PRO 68 CO -0.12 -0.22 1.13 0.99 0.04 0.00 0.00 177.00 178.83 1r21 s THR 69 N -1.66 2.36 0.11 1.26 2.01 -1.26 -4.74 115.64 113.72 1r21 s THR 69 Ca 0.59 0.12 0.09 0.00 0.31 0.00 0.00 61.69 62.80 1r21 s THR 69 Cb -0.23 -2.25 -0.04 0.00 0.01 0.00 0.00 72.50 70.00 1r21 s THR 69 CO 0.28 -0.15 -0.22 -1.10 -0.69 0.00 0.00 174.62 172.74 1r21 s GLN 70 N -4.71 1.20 -0.02 4.92 -0.21 0.93 -1.98 119.66 119.79 1r21 s GLN 70 Ca 0.65 -1.22 0.01 0.00 0.02 0.00 0.00 55.36 54.82 1r21 s GLN 70 Cb -0.21 -1.51 0.01 0.00 1.00 0.00 0.00 33.01 32.30 1r21 s GLN 70 CO 0.57 0.35 -0.04 0.54 -2.12 0.00 0.00 175.29 174.60 1r21 s VAL 71 N -1.19 0.39 -1.05 1.09 0.11 0.12 0.05 120.40 119.92 1r21 s VAL 71 Ca 0.09 -0.11 0.00 0.00 -2.93 0.00 0.00 61.98 59.02 1r21 s VAL 71 Cb -0.10 -0.40 0.00 0.00 -1.53 0.00 0.00 36.38 34.35 1r21 s VAL 71 CO 0.05 0.16 0.00 0.59 -3.33 0.00 0.00 175.10 172.57 1r21 n ASN 72 N 3.60 -2.98 0.00 3.54 3.02 0.35 0.22 115.26 123.00 1r21 n ASN 72 Ca -0.21 0.25 0.00 0.00 -0.03 0.00 0.00 54.58 54.59 1r21 n ASN 72 Cb 0.54 -2.75 0.00 0.00 -0.61 0.00 0.00 39.78 36.95 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 -0.12 0.69 3.37 7.41 0.00 -1.26 -5.06 105.19 110.21 1r21 n GLY 73 Ca -0.10 -0.37 -0.32 0.00 0.00 0.00 0.00 46.02 45.23 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 -2.34 3.55 0.34 1.61 0.15 0.58 -5.10 113.70 112.49 1r21 s SER 74 Ca 0.00 -0.36 -0.28 0.00 0.70 0.00 0.00 55.95 56.01 1r21 s SER 74 Cb 0.00 -0.84 -0.10 0.00 -1.71 0.00 0.00 66.02 63.37 1r21 s SER 74 CO 0.00 0.29 1.21 -0.69 1.20 0.00 0.00 173.24 175.25 1r21 s VAL 75 N -0.40 3.04 -0.26 4.45 1.01 -1.26 0.14 120.40 127.11 1r21 s VAL 75 Ca 0.04 1.00 -0.07 0.00 0.00 0.00 0.00 61.98 62.94 1r21 s VAL 75 Cb -0.12 -3.62 -0.02 0.00 0.00 0.00 0.00 36.38 32.63 1r21 s VAL 75 CO 0.02 0.20 0.08 -0.63 0.00 0.00 0.00 175.10 174.77 1r21 s ILE 76 N -1.22 4.25 -0.13 2.22 1.01 -0.84 -4.86 121.20 121.63 1r21 s ILE 76 Ca 0.50 -0.31 0.17 0.00 0.00 0.00 0.00 60.65 61.01 1r21 s ILE 76 Cb -0.35 -3.05 -0.24 0.00 0.01 0.00 0.00 42.46 38.83 1r21 s ILE 76 CO 0.46 0.26 0.36 -0.67 0.00 0.00 0.00 174.94 175.35 1r21 n ASP 77 N 4.92 0.34 -3.47 3.58 2.03 -1.26 -4.45 116.55 118.23 1r21 n ASP 77 Ca -0.16 0.16 -0.12 0.00 0.52 0.00 0.00 54.79 55.19 1r21 n ASP 77 Cb 0.50 0.72 -0.03 0.00 -0.72 0.00 0.00 41.12 41.59 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 -2.68 1.83 0.32 -0.67 2.02 -1.26 -5.00 118.70 113.26 1r21 s GLU 78 Ca -0.07 -1.52 -0.29 0.00 0.02 0.00 0.00 54.97 53.11 1r21 s GLU 78 Cb 0.08 0.48 -0.12 0.00 0.10 0.00 0.00 34.13 34.67 1r21 s GLU 78 CO 0.83 -0.78 1.35 -2.30 0.02 0.00 0.00 175.26 174.38 1r21 n PRO 79 N -0.49 2.18 -4.05 0.39 -0.02 -1.26 -4.69 135.00 127.05 1r21 n PRO 79 Ca -0.02 0.77 -0.07 0.00 -2.02 0.00 0.00 63.50 62.16 1r21 n PRO 79 Cb 0.61 -2.39 -0.10 0.00 -0.02 0.00 0.00 33.50 31.61 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 -0.82 0.20 0.21 -1.45 -7.23 -1.11 -5.00 120.40 105.21 1r21 s VAL 80 Ca 0.58 -1.71 -0.23 0.00 -1.81 0.00 0.00 61.98 58.81 1r21 s VAL 80 Cb -0.57 -1.50 -0.08 0.00 0.56 0.00 0.00 36.38 34.78 1r21 s VAL 80 CO 0.59 -0.93 0.77 -0.60 -0.31 0.00 0.00 175.10 174.62 1r21 s ARG 81 N -3.91 4.41 -0.02 4.82 3.52 -1.26 -1.89 118.95 124.62 1r21 s ARG 81 Ca 0.07 1.04 0.06 0.00 -0.13 0.00 0.00 55.73 56.77 1r21 s ARG 81 Cb 0.07 -3.02 -0.03 0.00 -1.56 0.00 0.00 34.95 30.42 1r21 s ARG 81 CO -0.10 0.45 -0.19 -0.51 -0.81 0.00 0.00 175.30 174.14 1r21 s LEU 82 N -1.66 2.51 0.39 -0.88 1.02 -1.14 -4.94 118.68 113.98 1r21 s LEU 82 Ca 0.41 -0.33 -0.03 0.00 0.02 0.00 0.00 54.13 54.20 1r21 s LEU 82 Cb -0.19 -1.48 -0.04 0.00 0.02 0.00 0.00 46.19 44.50 1r21 s LEU 82 CO 0.23 0.32 0.65 -0.54 0.02 0.00 0.00 176.35 177.03 1r21 s LYS 83 N -0.87 3.55 0.27 1.70 1.02 -1.26 -4.56 119.74 119.58 1r21 s LYS 83 Ca 0.12 -0.03 -0.31 0.00 0.02 0.00 0.00 55.97 55.77 1r21 s LYS 83 Cb -0.10 -2.54 -0.12 0.00 -0.52 0.00 0.00 37.83 34.55 1r21 s LYS 83 CO 0.01 0.02 1.64 -1.58 -0.92 0.00 0.00 175.35 174.52 1r21 s HIS 84 N -2.44 2.79 0.00 3.18 5.65 -1.26 -1.70 115.29 121.51 1r21 s HIS 84 Ca 0.44 0.63 0.00 0.00 0.25 0.00 0.00 55.06 56.38 1r21 s HIS 84 Cb -0.10 -4.10 0.00 0.00 -1.18 0.00 0.00 32.58 27.20 1r21 s HIS 84 CO 0.38 -3.87 0.00 0.41 -0.65 0.00 0.00 174.74 171.01 1r21 n GLY 85 N 2.75 0.57 3.65 1.59 0.00 0.07 -5.01 105.19 108.82 1r21 n GLY 85 Ca 0.11 -0.51 -0.42 0.00 0.00 0.00 0.00 46.02 45.20 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 -2.46 6.96 -0.02 1.61 -1.08 -0.69 -4.84 116.67 116.16 1r21 s ASP 86 Ca 0.00 1.19 -0.23 0.00 -0.52 0.00 0.00 52.55 52.99 1r21 s ASP 86 Cb 0.00 -2.48 -0.05 0.00 -1.46 0.00 0.00 42.92 38.93 1r21 s ASP 86 CO 0.00 -0.55 0.69 -0.69 0.52 0.00 0.00 175.17 175.14 1r21 s VAL 87 N 2.84 4.92 -0.06 1.11 1.01 -1.26 -2.04 120.40 126.92 1r21 s VAL 87 Ca 0.39 1.45 0.05 0.00 0.00 0.00 0.00 61.98 63.87 1r21 s VAL 87 Cb -0.15 -4.04 -0.02 0.00 0.00 0.00 0.00 36.38 32.17 1r21 s VAL 87 CO 0.08 0.33 -0.20 -0.63 0.00 0.00 0.00 175.10 174.68 1r21 s ILE 88 N 0.29 2.56 -0.04 2.22 1.01 0.32 -0.49 121.20 127.06 1r21 s ILE 88 Ca 0.36 -0.89 0.03 0.00 0.00 0.00 0.00 60.65 60.15 1r21 s ILE 88 Cb -0.19 -1.97 0.00 0.00 0.01 0.00 0.00 42.46 40.31 1r21 s ILE 88 CO 0.19 0.57 -0.14 -0.89 0.00 0.00 0.00 174.94 174.68 1r21 s THR 89 N -0.38 1.18 0.00 2.92 2.01 0.11 0.18 115.64 121.65 1r21 s THR 89 Ca 0.03 -0.56 0.00 0.00 0.31 0.00 0.00 61.69 61.48 1r21 s THR 89 Cb -0.12 -1.03 0.00 0.00 0.01 0.00 0.00 72.50 71.35 1r21 s THR 89 CO 0.02 0.35 0.00 -0.38 -0.69 0.00 0.00 174.62 173.92 1r21 n ILE 90 N 3.37 0.00 -0.13 1.82 2.08 0.10 -0.05 119.36 126.55 1r21 n ILE 90 Ca -0.19 0.00 -0.09 0.00 0.56 0.00 0.00 62.75 63.03 1r21 n ILE 90 Cb 0.53 0.00 -0.00 0.00 -0.75 0.00 0.00 39.64 39.41 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 1.17 0.00 1.39 1.08 -1.92 -3.39 117.51 115.84 1r21 h ILE 91 Ca 0.00 -0.49 0.00 0.00 -0.39 0.00 0.00 64.86 63.98 1r21 h ILE 91 Cb 0.00 0.76 0.00 0.00 -3.07 0.00 0.00 36.82 34.51 1r21 h ILE 91 CO 0.00 0.19 -0.13 0.47 -0.69 0.00 0.00 178.15 177.99 1r21 n ASP 92 N -4.69 0.00 -4.31 1.72 8.00 -1.26 -5.11 116.55 110.90 1r21 n ASP 92 Ca 0.00 -1.26 -0.28 0.00 0.71 0.00 0.00 54.79 53.96 1r21 n ASP 92 Cb 0.11 -0.05 -0.14 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 1.53 -0.17 -1.24 0.52 -1.26 -4.98 118.95 113.35 1r21 s ARG 93 Ca 0.00 -1.08 -0.01 0.00 -0.52 0.00 0.00 55.73 54.12 1r21 s ARG 93 Cb 0.00 -1.74 -0.01 0.00 0.52 0.00 0.00 34.95 33.73 1r21 s ARG 93 CO 0.00 0.44 -0.11 -1.12 0.02 0.00 0.00 175.30 174.53 1r21 s SER 94 N -1.37 3.93 -0.06 0.23 0.01 -1.26 0.01 113.70 115.19 1r21 s SER 94 Ca 0.10 -0.42 0.03 0.00 1.31 0.00 0.00 55.95 56.97 1r21 s SER 94 Cb -0.10 -1.63 -0.03 0.00 0.21 0.00 0.00 66.02 64.48 1r21 s SER 94 CO 0.03 0.06 -0.13 -0.36 0.41 0.00 0.00 173.24 173.25 1r21 s PHE 95 N 0.98 2.76 -0.09 2.43 0.40 0.49 -1.89 117.98 123.06 1r21 s PHE 95 Ca -0.01 -0.13 -0.02 0.00 -0.60 0.00 0.00 56.93 56.17 1r21 s PHE 95 Cb -0.15 -1.66 -0.03 0.00 0.51 0.00 0.00 43.02 41.69 1r21 s PHE 95 CO -0.01 0.21 -0.00 1.03 0.70 0.00 0.00 175.22 177.14 1r21 s ARG 96 N -0.71 3.04 -0.37 0.44 0.52 -0.35 0.12 118.95 121.64 1r21 s ARG 96 Ca 0.11 -0.42 -0.07 0.00 -0.52 0.00 0.00 55.73 54.83 1r21 s ARG 96 Cb -0.11 -2.80 0.06 0.00 0.52 0.00 0.00 34.95 32.62 1r21 s ARG 96 CO 0.01 0.66 0.15 -0.47 0.02 0.00 0.00 175.30 175.67 1r21 s TYR 97 N -0.77 3.31 -0.03 -0.53 5.04 -0.87 -2.84 117.35 120.67 1r21 s TYR 97 Ca 0.12 -1.58 0.07 0.00 -2.44 0.00 0.00 57.07 53.24 1r21 s TYR 97 Cb -0.11 -2.56 -0.02 0.00 0.35 0.00 0.00 41.96 39.62 1r21 s TYR 97 CO 0.02 -0.79 -0.25 -1.21 -1.34 0.00 0.00 175.55 171.98 1r21 s GLU 98 N 1.37 2.29 -0.42 4.97 2.02 -1.12 -0.75 118.70 127.06 1r21 s GLU 98 Ca 0.01 -0.91 0.00 0.00 0.02 0.00 0.00 54.97 54.09 1r21 s GLU 98 Cb -0.21 -2.10 0.12 0.00 0.10 0.00 0.00 34.13 32.03 1r21 s GLU 98 CO 0.02 0.50 0.19 1.21 0.02 0.00 0.00 175.26 177.20 1r21 s ASN 99 N -0.46 5.00 0.00 -0.19 3.84 -1.26 -2.29 114.94 119.58 1r21 s ASN 99 Ca 0.05 -2.28 0.08 0.00 0.21 0.00 0.00 52.86 50.92 1r21 s ASN 99 Cb -0.11 -1.75 0.47 0.00 -0.55 0.00 0.00 41.25 39.31 1r21 s ASN 99 CO 0.01 -0.44 0.92 1.21 -2.79 0.00 0.00 177.10 176.01