#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 2.90 0.42 2.03 -2.14 -1.26 -5.00 118.94 115.88 1r21 s TRP 2 Ca 0.00 0.70 -0.26 0.00 2.66 0.00 0.00 56.10 59.20 1r21 s TRP 2 Cb 0.00 -3.48 -0.10 0.00 -3.10 0.00 0.00 33.47 26.79 1r21 s TRP 2 CO 0.00 -1.77 1.28 -2.30 -2.66 0.00 0.00 176.95 171.50 1r21 n PRO 3 N -3.29 1.96 -4.39 3.25 -0.02 -1.26 -5.02 135.00 126.24 1r21 n PRO 3 Ca 0.08 0.70 -0.24 0.00 -2.02 0.00 0.00 63.50 62.02 1r21 n PRO 3 Cb 0.61 -2.39 -0.17 0.00 -0.02 0.00 0.00 33.50 31.53 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 1.02 -0.12 3.45 2.01 -1.24 -5.08 115.64 114.49 1r21 s THR 4 Ca 0.60 -0.39 0.03 0.00 0.31 0.00 0.00 61.69 62.25 1r21 s THR 4 Cb -0.51 -0.97 0.00 0.00 0.01 0.00 0.00 72.50 71.04 1r21 s THR 4 CO 0.58 0.34 -0.23 -0.13 -0.69 0.00 0.00 174.62 174.49 1r21 s ARG 5 N 0.91 2.98 0.04 4.92 0.52 -1.26 -0.85 118.95 126.20 1r21 s ARG 5 Ca -0.10 -0.85 0.04 0.00 -0.52 0.00 0.00 55.73 54.30 1r21 s ARG 5 Cb -0.15 -2.32 -0.02 0.00 0.52 0.00 0.00 34.95 32.98 1r21 s ARG 5 CO 0.01 0.09 -0.13 1.03 0.02 0.00 0.00 175.30 176.32 1r21 s ARG 6 N 0.55 0.83 -0.13 3.54 0.52 -1.11 -3.97 118.95 119.19 1r21 s ARG 6 Ca -0.14 -0.72 -0.02 0.00 -0.52 0.00 0.00 55.73 54.34 1r21 s ARG 6 Cb -0.17 -0.81 -0.02 0.00 0.52 0.00 0.00 34.95 34.47 1r21 s ARG 6 CO 0.04 0.20 -0.07 -1.17 0.02 0.00 0.00 175.30 174.32 1r21 s LEU 7 N -1.13 3.07 -0.09 2.53 2.96 -1.12 -3.01 118.68 121.88 1r21 s LEU 7 Ca -0.00 -0.16 0.04 0.00 -0.22 0.00 0.00 54.13 53.78 1r21 s LEU 7 Cb -0.08 -1.71 -0.01 0.00 0.50 0.00 0.00 46.19 44.89 1r21 s LEU 7 CO 0.01 0.21 -0.21 -0.69 -1.32 0.00 0.00 176.35 174.35 1r21 s VAL 8 N 0.09 2.36 -0.22 1.68 1.01 -0.06 0.09 120.40 125.34 1r21 s VAL 8 Ca -0.02 -0.93 -0.05 0.00 0.00 0.00 0.00 61.98 60.97 1r21 s VAL 8 Cb -0.14 -1.91 -0.02 0.00 0.00 0.00 0.00 36.38 34.31 1r21 s VAL 8 CO 0.03 0.56 0.01 -0.89 0.00 0.00 0.00 175.10 174.81 1r21 s THR 9 N 0.10 3.90 0.02 3.92 2.01 -1.08 0.17 115.64 124.67 1r21 s THR 9 Ca -0.10 -0.32 -0.30 0.00 0.31 0.00 0.00 61.69 61.28 1r21 s THR 9 Cb -0.16 -2.79 -0.04 0.00 0.01 0.00 0.00 72.50 69.52 1r21 s THR 9 CO 0.06 0.40 1.07 -0.63 -0.69 0.00 0.00 174.62 174.82 1r21 s ILE 10 N 1.35 4.54 0.00 1.82 1.01 -1.02 -3.33 121.20 125.56 1r21 s ILE 10 Ca 0.04 1.82 0.00 0.00 0.00 0.00 0.00 60.65 62.52 1r21 s ILE 10 Cb -0.15 -4.17 0.00 0.00 0.01 0.00 0.00 42.46 38.16 1r21 s ILE 10 CO 0.01 0.13 0.00 2.29 0.00 0.00 0.00 174.94 177.37 1r21 n LYS 11 N 3.97 3.78 -2.19 2.79 2.85 -1.26 -4.38 118.16 123.73 1r21 n LYS 11 Ca 0.07 0.00 -0.34 0.00 -1.05 0.00 0.00 58.31 56.99 1r21 n LYS 11 Cb 0.49 0.00 0.01 0.00 -0.65 0.00 0.00 35.03 34.88 1r21 n LYS 11 CO 0.00 0.00 0.00 1.03 -0.05 0.00 0.00 177.40 178.38 1r21 s ARG 12 N 3.77 3.32 0.55 -1.58 0.52 -1.26 -4.76 118.95 119.50 1r21 s ARG 12 Ca 0.00 1.50 0.00 0.00 -0.52 0.00 0.00 55.73 56.71 1r21 s ARG 12 Cb 0.00 -2.01 0.00 0.00 0.52 0.00 0.00 34.95 33.46 1r21 s ARG 12 CO 0.00 -0.86 0.00 0.43 0.02 0.00 0.00 175.30 174.89 1r21 n SER 13 N -1.51 -8.28 -2.42 0.23 7.64 -1.26 -4.04 113.62 103.99 1r21 n SER 13 Ca 0.11 1.55 -0.02 0.00 1.01 0.00 0.00 58.87 61.52 1r21 n SER 13 Cb 0.51 -4.78 -0.03 0.00 -1.01 0.00 0.00 64.21 58.91 1r21 n SER 13 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1r21 n GLY 14 N -1.84 1.35 3.41 0.23 0.00 -1.26 -4.74 105.19 102.35 1r21 n GLY 14 Ca 0.00 -0.21 -0.25 0.00 0.00 0.00 0.00 46.02 45.56 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 2.69 2.26 0.37 1.61 -7.23 -1.26 -5.11 120.40 113.73 1r21 s VAL 15 Ca 0.11 -2.10 -0.27 0.00 -1.81 0.00 0.00 61.98 57.91 1r21 s VAL 15 Cb 0.05 -2.11 -0.09 0.00 0.56 0.00 0.00 36.38 34.79 1r21 s VAL 15 CO -0.00 -0.23 1.30 -1.81 -0.31 0.00 0.00 175.10 174.05 1r21 s ASP 16 N -2.88 6.52 0.00 4.85 1.01 -1.26 -4.05 116.67 120.86 1r21 s ASP 16 Ca 0.22 2.67 0.00 0.00 0.71 0.00 0.00 52.55 56.15 1r21 s ASP 16 Cb -0.07 -2.64 0.00 0.00 1.01 0.00 0.00 42.92 41.22 1r21 s ASP 16 CO 0.10 -0.70 0.00 0.61 0.21 0.00 0.00 175.17 175.39 1r21 n GLY 17 N 0.71 4.24 3.81 0.21 0.00 -1.21 -4.84 105.19 108.11 1r21 n GLY 17 Ca 0.02 -2.07 -0.33 0.00 0.00 0.00 0.00 46.02 43.64 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 0.95 3.52 0.36 1.61 0.04 -1.25 -4.78 135.00 135.45 1r21 s PRO 18 Ca 0.00 1.21 0.07 0.00 0.04 0.00 0.00 61.00 62.32 1r21 s PRO 18 Cb 0.00 -2.06 -0.01 0.00 0.04 0.00 0.00 34.50 32.47 1r21 s PRO 18 CO 0.00 -0.64 0.43 -1.01 0.04 0.00 0.00 177.00 175.81 1r21 s HIS 19 N -2.37 2.95 -0.34 0.56 3.76 -1.26 -2.65 115.29 115.94 1r21 s HIS 19 Ca 0.64 -0.31 -0.01 0.00 -0.15 0.00 0.00 55.06 55.23 1r21 s HIS 19 Cb -0.15 -2.03 0.11 0.00 1.11 0.00 0.00 32.58 31.62 1r21 s HIS 19 CO 0.32 -0.05 0.15 0.12 -0.85 0.00 0.00 174.74 174.43 1r21 s PHE 20 N -2.28 1.23 0.60 1.40 5.36 0.11 -4.97 117.98 119.44 1r21 s PHE 20 Ca 0.46 -1.63 -0.20 0.00 -0.96 0.00 0.00 56.93 54.60 1r21 s PHE 20 Cb -0.08 -1.40 -0.03 0.00 -0.34 0.00 0.00 43.02 41.17 1r21 s PHE 20 CO 0.30 -0.84 1.29 -2.30 -1.46 0.00 0.00 175.22 172.21 1r21 n PRO 21 N 4.55 1.36 -2.75 10.12 -0.02 -1.26 -2.81 135.00 144.19 1r21 n PRO 21 Ca 0.02 0.51 -0.43 0.00 -2.02 0.00 0.00 63.50 61.58 1r21 n PRO 21 Cb 0.40 -2.51 0.00 0.00 -0.02 0.00 0.00 33.50 31.36 1r21 n PRO 21 CO 0.00 0.00 0.00 1.28 1.98 0.00 0.00 175.50 178.76 1r21 n LEU 22 N -1.37 5.67 0.12 2.45 7.99 -1.25 -4.71 117.00 125.89 1r21 n LEU 22 Ca 0.13 -4.51 -0.02 0.00 -0.01 0.00 0.00 56.01 51.60 1r21 n LEU 22 Cb 0.46 -1.58 0.18 0.00 -0.11 0.00 0.00 43.42 42.38 1r21 n LEU 22 CO 0.50 0.92 0.54 0.77 -1.51 0.00 0.00 177.39 178.61 1r21 h SER 23 N 6.70 0.14 -4.05 -1.43 4.64 -1.95 -3.43 113.55 114.18 1r21 h SER 23 Ca 0.35 -0.07 -0.69 0.00 -0.47 0.00 0.00 61.79 60.90 1r21 h SER 23 Cb 0.79 -0.04 -0.23 0.00 -0.31 0.00 0.00 62.40 62.61 1r21 h SER 23 CO 1.37 0.66 -0.78 -0.76 -0.87 0.00 0.00 176.83 176.46 1r21 s LEU 24 N -7.89 2.71 0.32 5.97 1.43 -1.26 -5.01 118.68 114.95 1r21 s LEU 24 Ca -0.03 -0.22 0.25 0.00 -1.03 0.00 0.00 54.13 53.10 1r21 s LEU 24 Cb 0.13 -1.55 1.12 0.00 0.03 0.00 0.00 46.19 45.92 1r21 s LEU 24 CO 0.77 0.34 1.75 0.77 0.23 0.00 0.00 176.35 180.21 1r21 h SER 25 N 5.30 0.00 -3.60 2.29 4.64 -1.92 -3.40 113.55 116.86 1r21 h SER 25 Ca -0.46 0.00 -0.67 0.00 -0.47 0.00 0.00 61.79 60.18 1r21 h SER 25 Cb 1.15 0.00 -0.34 0.00 -0.31 0.00 0.00 62.40 62.90 1r21 h SER 25 CO 0.50 0.00 -0.78 0.42 -0.87 0.00 0.00 176.83 176.10 1r21 s THR 26 N -3.44 2.48 -0.19 2.95 -4.23 -1.26 0.11 115.64 112.06 1r21 s THR 26 Ca 0.02 -1.29 -0.13 0.00 -1.18 0.00 0.00 61.69 59.10 1r21 s THR 26 Cb 0.09 -2.32 -0.05 0.00 1.34 0.00 0.00 72.50 71.56 1r21 s THR 26 CO 0.35 0.13 0.28 0.00 -0.54 0.00 0.00 174.62 174.84 1r21 s LEU 28 N 0.82 2.70 -0.03 0.00 2.96 -1.26 0.21 118.68 124.07 1r21 s LEU 28 Ca 0.14 -0.28 0.03 0.00 -0.22 0.00 0.00 54.13 53.81 1r21 s LEU 28 Cb -0.13 -1.56 -0.03 0.00 0.50 0.00 0.00 46.19 44.97 1r21 s LEU 28 CO 0.04 0.31 -0.10 -0.36 -1.32 0.00 0.00 176.35 174.92 1r21 s PHE 29 N -0.81 2.82 -4.78 5.38 0.40 0.14 0.73 117.98 121.85 1r21 s PHE 29 Ca 0.13 -0.08 0.00 0.00 -0.60 0.00 0.00 56.93 56.38 1r21 s PHE 29 Cb -0.11 -1.64 0.00 0.00 0.51 0.00 0.00 43.02 41.79 1r21 s PHE 29 CO 0.03 0.29 0.00 0.41 0.70 0.00 0.00 175.22 176.65 1r21 n GLY 30 N 2.02 -2.52 0.52 4.36 0.00 -1.03 -1.98 105.19 106.56 1r21 n GLY 30 Ca -0.17 -1.29 0.09 0.00 0.00 0.00 0.00 46.02 44.65 1r21 n GLY 30 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 1r21 n ARG 31 N -0.73 1.58 -2.47 1.61 1.85 -1.21 0.34 116.66 117.63 1r21 n ARG 31 Ca 0.00 -1.11 -0.27 0.00 -1.00 0.00 0.00 57.85 55.47 1r21 n ARG 31 Cb 0.00 -1.35 0.01 0.00 -1.05 0.00 0.00 32.46 30.07 1r21 n ARG 31 CO 0.00 0.00 0.00 0.20 -0.01 0.00 0.00 177.63 177.82 1r21 s GLY 32 N -1.95 1.56 0.37 2.89 0.00 -1.26 -4.70 107.32 104.23 1r21 s GLY 32 Ca 0.17 -0.55 0.09 0.00 0.00 0.00 0.00 44.72 44.43 1r21 s GLY 32 CO 0.40 -0.33 1.88 1.19 0.00 0.00 0.00 173.10 176.23 1r21 h ILE 33 N 0.01 1.20 -0.05 0.90 6.09 -1.97 -2.20 117.51 121.49 1r21 h ILE 33 Ca -0.46 -0.91 0.02 0.00 -1.37 0.00 0.00 64.86 62.13 1r21 h ILE 33 Cb 1.23 1.29 -0.00 0.00 0.47 0.00 0.00 36.82 39.80 1r21 h ILE 33 CO 0.61 0.28 0.16 -0.08 -3.07 0.00 0.00 178.15 176.05 1r21 h GLU 34 N 0.22 0.00 -6.18 2.19 4.57 -1.94 -3.41 114.58 110.03 1r21 h GLU 34 Ca 0.04 0.00 -0.56 0.00 -1.18 0.00 0.00 59.36 57.66 1r21 h GLU 34 Cb 0.45 0.00 -0.04 0.00 -0.16 0.00 0.00 28.75 29.00 1r21 h GLU 34 CO 0.03 0.00 0.34 0.00 -1.18 0.00 0.00 179.01 178.20 1r21 h ASP 36 N 6.96 1.04 -3.72 0.00 3.32 -1.75 -3.24 116.42 119.03 1r21 h ASP 36 Ca -0.36 -0.14 -0.75 0.00 0.02 0.00 0.00 57.03 55.79 1r21 h ASP 36 Cb 1.18 -0.27 -0.31 0.00 0.22 0.00 0.00 39.33 40.15 1r21 h ASP 36 CO 0.79 0.91 0.05 -0.63 -1.72 0.00 0.00 179.24 178.64 1r21 s ILE 37 N -5.57 5.03 0.25 0.35 -1.09 0.22 -4.93 121.20 115.47 1r21 s ILE 37 Ca -0.12 -3.15 -0.30 0.00 -2.23 0.00 0.00 60.65 54.86 1r21 s ILE 37 Cb 0.16 -4.11 -0.09 0.00 -1.58 0.00 0.00 42.46 36.84 1r21 s ILE 37 CO 0.83 -1.05 1.18 -0.13 -1.23 0.00 0.00 174.94 174.54 1r21 s ARG 38 N -0.61 4.53 -0.13 2.79 0.52 -1.23 -2.46 118.95 122.37 1r21 s ARG 38 Ca 0.23 1.91 -0.00 0.00 -0.52 0.00 0.00 55.73 57.35 1r21 s ARG 38 Cb -0.11 -3.19 0.03 0.00 0.52 0.00 0.00 34.95 32.20 1r21 s ARG 38 CO -0.08 0.02 -0.07 0.42 0.02 0.00 0.00 175.30 175.60 1r21 s ILE 39 N -0.70 1.06 -1.24 1.52 1.01 1.05 -4.89 121.20 119.01 1r21 s ILE 39 Ca 0.49 -0.38 -0.20 0.00 0.00 0.00 0.00 60.65 60.57 1r21 s ILE 39 Cb -0.34 -1.11 0.03 0.00 0.01 0.00 0.00 42.46 41.06 1r21 s ILE 39 CO 0.41 0.31 1.75 0.00 0.00 0.00 0.00 174.94 177.42 1r21 s GLN 40 N 1.69 3.62 -0.27 2.79 -2.07 -1.26 -3.36 119.66 120.79 1r21 s GLN 40 Ca 0.04 -1.71 -0.00 0.00 -1.82 0.00 0.00 55.36 51.87 1r21 s GLN 40 Cb -0.13 -5.45 0.16 0.00 -1.09 0.00 0.00 33.01 26.49 1r21 s GLN 40 CO -0.08 -2.62 0.45 -0.51 -1.32 0.00 0.00 175.29 171.21 1r21 s LEU 41 N 5.79 -0.92 0.45 2.60 1.43 -1.26 -5.03 118.68 121.73 1r21 s LEU 41 Ca 0.56 0.22 0.19 0.00 -1.03 0.00 0.00 54.13 54.07 1r21 s LEU 41 Cb 0.02 1.42 1.15 0.00 0.03 0.00 0.00 46.19 48.81 1r21 s LEU 41 CO 0.07 -0.30 1.91 -0.65 0.23 0.00 0.00 176.35 177.61 1r21 h PRO 42 N 8.12 0.31 0.00 1.29 0.11 -1.99 0.53 132.00 140.37 1r21 h PRO 42 Ca -0.16 -0.02 -0.04 0.00 0.11 0.00 0.00 66.00 65.90 1r21 h PRO 42 Cb 1.15 -0.07 -0.01 0.00 0.11 0.00 0.00 31.00 32.19 1r21 h PRO 42 CO 0.26 0.21 -0.17 -0.39 -0.21 0.00 0.00 178.00 177.69 1r21 h VAL 43 N 0.32 0.65 -3.34 3.15 -1.51 -1.97 -3.42 116.25 110.12 1r21 h VAL 43 Ca 0.39 -0.73 -0.56 0.00 -1.23 0.00 0.00 66.70 64.57 1r21 h VAL 43 Cb 1.04 1.47 -0.04 0.00 -2.13 0.00 0.00 31.29 31.62 1r21 h VAL 43 CO -0.11 0.17 0.04 -0.69 -1.23 0.00 0.00 177.57 175.75 1r21 s VAL 44 N -4.09 4.71 0.53 7.19 1.01 0.18 -5.01 120.40 124.91 1r21 s VAL 44 Ca -0.02 1.38 -0.15 0.00 0.00 0.00 0.00 61.98 63.20 1r21 s VAL 44 Cb 0.13 -3.99 -0.07 0.00 0.00 0.00 0.00 36.38 32.45 1r21 s VAL 44 CO 0.61 0.48 0.97 -0.44 0.00 0.00 0.00 175.10 176.73 1r21 s SER 45 N -0.70 6.52 0.31 3.32 0.01 -1.26 -4.44 113.70 117.45 1r21 s SER 45 Ca 0.32 1.49 0.01 0.00 1.31 0.00 0.00 55.95 59.08 1r21 s SER 45 Cb -0.20 -2.48 0.53 0.00 0.21 0.00 0.00 66.02 64.08 1r21 s SER 45 CO 0.21 -0.63 1.93 0.11 0.41 0.00 0.00 173.24 175.26 1r21 h LYS 46 N 0.67 0.99 -1.52 12.44 1.57 -1.92 -1.53 116.57 127.27 1r21 h LYS 46 Ca -0.46 -0.06 -0.63 0.00 -1.87 0.00 0.00 60.65 57.63 1r21 h LYS 46 Cb 1.19 -0.22 -0.38 0.00 0.08 0.00 0.00 32.23 32.89 1r21 h LYS 46 CO 0.62 0.66 -0.27 1.04 -0.57 0.00 0.00 179.45 180.92 1r21 n GLN 47 N -4.47 3.27 -0.00 3.15 6.02 -1.25 -3.57 117.38 120.53 1r21 n GLN 47 Ca 0.12 -4.20 -0.10 0.00 -0.01 0.00 0.00 57.00 52.81 1r21 n GLN 47 Cb 0.16 -2.26 -0.05 0.00 1.02 0.00 0.00 30.24 29.12 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 2.61 -0.06 -3.41 1.08 2.76 -0.62 -3.39 115.15 114.11 1r21 h HIS 48 Ca 0.38 0.01 -0.06 0.00 -2.20 0.00 0.00 60.37 58.50 1r21 h HIS 48 Cb 0.78 0.04 -0.13 0.00 1.55 0.00 0.00 27.41 29.65 1r21 h HIS 48 CO 0.93 -0.05 -0.12 0.00 -1.30 0.00 0.00 177.93 177.39 1r21 s LYS 50 N -3.67 0.08 -0.40 0.00 2.20 -0.47 0.25 119.74 117.74 1r21 s LYS 50 Ca 0.02 0.04 -0.06 0.00 -0.36 0.00 0.00 55.97 55.61 1r21 s LYS 50 Cb 0.02 -0.19 0.09 0.00 -1.51 0.00 0.00 37.83 36.24 1r21 s LYS 50 CO -0.11 -0.05 0.20 0.42 -0.36 0.00 0.00 175.35 175.45 1r21 s ILE 51 N 0.43 3.73 -0.07 5.43 -1.09 0.56 0.38 121.20 130.57 1r21 s ILE 51 Ca -0.04 -1.63 -0.26 0.00 -2.23 0.00 0.00 60.65 56.50 1r21 s ILE 51 Cb -0.06 -3.36 -0.03 0.00 -1.58 0.00 0.00 42.46 37.44 1r21 s ILE 51 CO -0.01 -0.52 0.82 -0.70 -1.23 0.00 0.00 174.94 173.30 1r21 s GLU 52 N 1.30 4.44 -0.14 2.79 2.12 0.47 0.91 118.70 130.59 1r21 s GLU 52 Ca 0.04 1.08 -0.13 0.00 0.36 0.00 0.00 54.97 56.32 1r21 s GLU 52 Cb -0.23 -3.48 -0.05 0.00 0.26 0.00 0.00 34.13 30.64 1r21 s GLU 52 CO -0.01 -0.06 0.30 0.42 -0.54 0.00 0.00 175.26 175.37 1r21 s ILE 53 N 1.18 5.29 0.52 -3.70 -1.09 0.31 0.12 121.20 123.82 1r21 s ILE 53 Ca 0.42 0.56 0.01 0.00 -2.23 0.00 0.00 60.65 59.41 1r21 s ILE 53 Cb -0.18 -3.63 -0.01 0.00 -1.58 0.00 0.00 42.46 37.06 1r21 s ILE 53 CO 0.20 0.42 0.02 -1.00 -1.23 0.00 0.00 174.94 173.35 1r21 s HIS 54 N 0.20 1.81 0.01 3.97 3.76 0.63 -4.85 115.29 120.83 1r21 s HIS 54 Ca 0.17 -0.97 -0.02 0.00 -0.15 0.00 0.00 55.06 54.09 1r21 s HIS 54 Cb -0.13 -1.62 -0.00 0.00 1.11 0.00 0.00 32.58 31.94 1r21 s HIS 54 CO 0.05 0.19 0.21 0.39 -0.85 0.00 0.00 174.74 174.72 1r21 n GLU 55 N -1.30 -0.03 -0.25 1.40 1.02 -1.26 -2.94 120.64 117.27 1r21 n GLU 55 Ca -0.19 0.20 0.00 0.00 -0.02 0.00 0.00 57.16 57.15 1r21 n GLU 55 Cb 0.67 -0.30 0.00 0.00 -0.02 0.00 0.00 31.44 31.79 1r21 n GLU 55 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1r21 n GLN 56 N -3.01 0.00 -4.16 3.49 10.64 -1.26 -5.06 117.38 118.02 1r21 n GLN 56 Ca 0.00 -0.73 -0.16 0.00 -1.83 0.00 0.00 57.00 54.28 1r21 n GLN 56 Cb 0.02 -0.49 -0.12 0.00 -0.86 0.00 0.00 30.24 28.79 1r21 n GLN 56 CO 0.00 0.00 0.00 -1.83 -1.83 0.00 0.00 177.06 173.40 1r21 s GLU 57 N 0.00 0.62 -0.14 2.61 -1.05 -1.15 -4.98 118.70 114.61 1r21 s GLU 57 Ca 0.00 -0.66 -0.09 0.00 -0.15 0.00 0.00 54.97 54.07 1r21 s GLU 57 Cb 0.00 -0.51 -0.04 0.00 -0.44 0.00 0.00 34.13 33.14 1r21 s GLU 57 CO 0.00 0.12 0.17 0.00 0.95 0.00 0.00 175.26 176.49 1r21 s ALA 58 N -0.99 3.78 -0.14 -0.84 0.00 -1.26 -0.27 121.76 122.05 1r21 s ALA 58 Ca -0.04 -0.61 0.02 0.00 0.00 0.00 0.00 51.96 51.33 1r21 s ALA 58 Cb -0.08 -2.10 0.01 0.00 0.00 0.00 0.00 23.12 20.95 1r21 s ALA 58 CO 0.01 0.41 -0.22 0.42 0.00 0.00 0.00 175.76 176.38 1r21 s ILE 59 N -0.44 2.13 0.30 0.00 -1.09 0.32 -3.02 121.20 119.39 1r21 s ILE 59 Ca 0.13 -0.96 -0.28 0.00 -2.23 0.00 0.00 60.65 57.31 1r21 s ILE 59 Cb -0.12 -1.85 -0.09 0.00 -1.58 0.00 0.00 42.46 38.82 1r21 s ILE 59 CO 0.03 0.55 1.01 -0.22 -1.23 0.00 0.00 174.94 175.07 1r21 s LEU 60 N 0.74 4.46 -0.44 2.97 2.96 -0.89 0.18 118.68 128.65 1r21 s LEU 60 Ca -0.09 2.03 0.04 0.00 -0.22 0.00 0.00 54.13 55.89 1r21 s LEU 60 Cb -0.16 -3.81 0.17 0.00 0.50 0.00 0.00 46.19 42.89 1r21 s LEU 60 CO -0.00 -0.09 0.34 -1.00 -1.32 0.00 0.00 176.35 174.28 1r21 s HIS 61 N -1.36 1.39 0.03 5.38 3.76 1.20 -2.54 115.29 123.15 1r21 s HIS 61 Ca 0.47 -2.39 -0.30 0.00 -0.15 0.00 0.00 55.06 52.68 1r21 s HIS 61 Cb -0.25 -1.17 -0.05 0.00 1.11 0.00 0.00 32.58 32.22 1r21 s HIS 61 CO 0.32 -0.79 1.21 1.21 -0.85 0.00 0.00 174.74 175.84 1r21 s ASN 62 N -0.03 7.05 -0.22 1.40 3.84 -1.26 -1.37 114.94 124.35 1r21 s ASN 62 Ca 0.30 1.97 0.03 0.00 0.21 0.00 0.00 52.86 55.37 1r21 s ASN 62 Cb -0.01 -2.57 -0.16 0.00 -0.55 0.00 0.00 41.25 37.96 1r21 s ASN 62 CO -0.17 -0.52 -0.17 0.49 -2.79 0.00 0.00 177.10 173.94 1r21 n PHE 63 N 4.38 0.00 -1.66 0.43 3.01 -1.18 -4.68 117.46 117.76 1r21 n PHE 63 Ca 0.10 0.00 -0.44 0.00 1.01 0.00 0.00 57.45 58.12 1r21 n PHE 63 Cb 0.46 -0.88 -0.02 0.00 -0.01 0.00 0.00 39.48 39.03 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 -3.11 2.36 -0.07 4.37 2.88 -1.21 -4.94 113.62 113.91 1r21 n SER 64 Ca -0.39 1.18 -0.14 0.00 -1.33 0.00 0.00 58.87 58.19 1r21 n SER 64 Cb 0.95 -1.41 -0.05 0.00 -0.75 0.00 0.00 64.21 62.95 1r21 n SER 64 CO 0.00 0.00 0.00 -0.24 -1.23 0.00 0.00 175.04 173.57 1r21 n SER 65 N 1.34 1.39 -0.03 -3.46 2.88 -1.26 -4.21 113.62 110.27 1r21 n SER 65 Ca 0.08 0.23 -0.10 0.00 -1.33 0.00 0.00 58.87 57.75 1r21 n SER 65 Cb 0.33 -0.55 -0.04 0.00 -0.75 0.00 0.00 64.21 63.20 1r21 n SER 65 CO 0.00 0.00 0.00 0.71 -1.23 0.00 0.00 175.04 174.52 1r21 h THR 66 N -0.64 1.05 -3.21 2.46 1.35 -2.03 -3.34 112.91 108.56 1r21 h THR 66 Ca -0.28 -0.09 -0.63 0.00 -0.55 0.00 0.00 66.41 64.86 1r21 h THR 66 Cb 1.11 0.79 -0.42 0.00 -1.73 0.00 0.00 68.15 67.90 1r21 h THR 66 CO -0.17 0.05 -0.60 0.54 -0.25 0.00 0.00 175.52 175.08 1r21 s ASN 67 N -5.36 4.58 0.40 5.36 4.22 -1.26 -5.10 114.94 117.79 1r21 s ASN 67 Ca -0.13 -3.49 -0.24 0.00 -2.14 0.00 0.00 52.86 46.86 1r21 s ASN 67 Cb 0.08 -1.63 -0.09 0.00 1.28 0.00 0.00 41.25 40.90 1r21 s ASN 67 CO 0.69 -0.15 1.06 -2.16 -2.04 0.00 0.00 177.10 174.50 1r21 s PRO 68 N -0.95 4.14 0.74 3.55 0.04 -1.26 -4.71 135.00 136.56 1r21 s PRO 68 Ca 0.21 1.53 -0.15 0.00 0.04 0.00 0.00 61.00 62.64 1r21 s PRO 68 Cb -0.14 -2.53 0.05 0.00 0.04 0.00 0.00 34.50 31.92 1r21 s PRO 68 CO -0.09 -0.17 1.21 0.99 0.04 0.00 0.00 177.00 178.98 1r21 s THR 69 N -1.65 2.24 0.09 1.26 2.01 -1.26 -4.65 115.64 113.68 1r21 s THR 69 Ca 0.58 0.11 0.09 0.00 0.31 0.00 0.00 61.69 62.79 1r21 s THR 69 Cb -0.22 -2.68 -0.03 0.00 0.01 0.00 0.00 72.50 69.58 1r21 s THR 69 CO 0.28 -0.06 -0.23 -1.10 -0.69 0.00 0.00 174.62 172.81 1r21 s GLN 70 N -3.94 1.34 -0.02 4.92 -0.21 0.71 -0.42 119.66 122.04 1r21 s GLN 70 Ca 0.74 -1.17 0.02 0.00 0.02 0.00 0.00 55.36 54.98 1r21 s GLN 70 Cb -0.29 -1.64 0.00 0.00 1.00 0.00 0.00 33.01 32.08 1r21 s GLN 70 CO 0.46 0.40 -0.08 0.54 -2.12 0.00 0.00 175.29 174.49 1r21 s VAL 71 N -1.02 0.70 -0.38 1.09 0.11 0.93 0.31 120.40 122.15 1r21 s VAL 71 Ca 0.10 -0.32 0.00 0.00 -2.93 0.00 0.00 61.98 58.83 1r21 s VAL 71 Cb -0.10 -0.63 0.00 0.00 -1.53 0.00 0.00 36.38 34.12 1r21 s VAL 71 CO 0.04 0.22 0.00 0.59 -3.33 0.00 0.00 175.10 172.62 1r21 n ASN 72 N 3.30 -1.35 0.00 3.54 3.02 0.02 0.31 115.26 124.09 1r21 n ASN 72 Ca -0.18 0.09 0.00 0.00 -0.03 0.00 0.00 54.58 54.46 1r21 n ASN 72 Cb 0.54 -1.45 0.00 0.00 -0.61 0.00 0.00 39.78 38.26 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 0.00 2.03 3.77 7.41 0.00 -1.26 -5.06 105.19 112.08 1r21 n GLY 73 Ca -0.04 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.59 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 -1.43 7.42 0.40 1.61 0.01 0.91 -5.03 113.70 117.59 1r21 s SER 74 Ca 0.00 1.70 -0.25 0.00 1.31 0.00 0.00 55.95 58.71 1r21 s SER 74 Cb 0.00 -2.52 -0.09 0.00 0.21 0.00 0.00 66.02 63.63 1r21 s SER 74 CO 0.00 0.17 1.17 -0.69 0.41 0.00 0.00 173.24 174.30 1r21 s VAL 75 N -1.21 3.18 -0.75 3.43 1.01 -1.26 -0.05 120.40 124.75 1r21 s VAL 75 Ca 0.38 0.99 -0.12 0.00 0.00 0.00 0.00 61.98 63.23 1r21 s VAL 75 Cb -0.23 -3.56 0.20 0.00 0.00 0.00 0.00 36.38 32.79 1r21 s VAL 75 CO 0.27 0.09 0.67 -0.63 0.00 0.00 0.00 175.10 175.50 1r21 s ILE 76 N -1.41 5.18 0.14 2.22 -1.09 0.44 -4.86 121.20 121.83 1r21 s ILE 76 Ca 0.57 -2.43 -0.10 0.00 -2.23 0.00 0.00 60.65 56.46 1r21 s ILE 76 Cb -0.30 -4.24 -0.07 0.00 -1.58 0.00 0.00 42.46 36.26 1r21 s ILE 76 CO 0.38 -0.98 1.44 -0.78 -1.23 0.00 0.00 174.94 173.78 1r21 h ASP 77 N 7.78 0.91 -5.68 3.58 3.58 -1.94 -3.39 116.42 121.27 1r21 h ASP 77 Ca 0.03 -0.47 -0.32 0.00 0.42 0.00 0.00 57.03 56.69 1r21 h ASP 77 Cb 1.03 -0.26 -0.13 0.00 1.72 0.00 0.00 39.33 41.69 1r21 h ASP 77 CO 0.78 1.26 -0.50 -1.61 -2.88 0.00 0.00 179.24 176.29 1r21 s GLU 78 N -4.17 1.50 0.36 0.28 2.02 -1.26 -4.99 118.70 112.44 1r21 s GLU 78 Ca -0.10 -1.76 -0.28 0.00 0.02 0.00 0.00 54.97 52.85 1r21 s GLU 78 Cb 0.11 0.32 -0.12 0.00 0.10 0.00 0.00 34.13 34.54 1r21 s GLU 78 CO 0.88 -0.54 1.32 -2.30 0.02 0.00 0.00 175.26 174.64 1r21 n PRO 79 N -0.44 2.19 -4.20 0.39 -0.02 -1.26 -4.73 135.00 126.94 1r21 n PRO 79 Ca 0.04 0.77 -0.12 0.00 -2.02 0.00 0.00 63.50 62.17 1r21 n PRO 79 Cb 0.64 -2.39 -0.10 0.00 -0.02 0.00 0.00 33.50 31.63 1r21 n PRO 79 CO 0.00 0.00 0.00 0.14 1.98 0.00 0.00 175.50 177.62 1r21 s VAL 80 N -1.11 0.51 -0.01 -1.45 -7.23 -1.05 -4.99 120.40 105.07 1r21 s VAL 80 Ca 0.56 -1.94 -0.20 0.00 -1.81 0.00 0.00 61.98 58.59 1r21 s VAL 80 Cb -0.54 -1.99 -0.05 0.00 0.56 0.00 0.00 36.38 34.35 1r21 s VAL 80 CO 0.62 -0.57 0.56 -0.60 -0.31 0.00 0.00 175.10 174.80 1r21 s ARG 81 N -3.93 4.27 -0.16 4.82 3.52 -1.26 -2.10 118.95 124.11 1r21 s ARG 81 Ca 0.21 0.67 -0.05 0.00 -0.13 0.00 0.00 55.73 56.43 1r21 s ARG 81 Cb 0.06 -3.33 -0.04 0.00 -1.56 0.00 0.00 34.95 30.09 1r21 s ARG 81 CO 0.01 0.41 0.02 -0.51 -0.81 0.00 0.00 175.30 174.42 1r21 s LEU 82 N -0.30 3.61 0.52 -0.88 1.02 -1.17 -4.98 118.68 116.50 1r21 s LEU 82 Ca 0.29 0.03 -0.04 0.00 0.02 0.00 0.00 54.13 54.43 1r21 s LEU 82 Cb -0.18 -1.88 -0.01 0.00 0.02 0.00 0.00 46.19 44.14 1r21 s LEU 82 CO 0.16 0.21 0.81 -0.75 0.02 0.00 0.00 176.35 176.80 1r21 s LYS 83 N 0.12 3.19 0.18 1.70 2.20 -1.26 -4.50 119.74 121.37 1r21 s LYS 83 Ca 0.03 -0.03 -0.32 0.00 -0.36 0.00 0.00 55.97 55.29 1r21 s LYS 83 Cb -0.13 -2.37 -0.11 0.00 -1.51 0.00 0.00 37.83 33.71 1r21 s LYS 83 CO 0.01 -0.42 1.70 -1.58 -0.36 0.00 0.00 175.35 174.71 1r21 s HIS 84 N -2.80 2.83 0.00 4.03 5.65 -1.26 -1.36 115.29 122.38 1r21 s HIS 84 Ca 0.50 0.35 0.00 0.00 0.25 0.00 0.00 55.06 56.16 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 0.43 -4.20 0.00 0.41 -0.65 0.00 0.00 174.74 170.73 1r21 n GLY 85 N 3.97 0.60 3.77 1.59 0.00 -0.87 -5.01 105.19 109.24 1r21 n GLY 85 Ca 0.16 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.80 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 -2.94 6.17 -0.08 1.61 -1.08 -0.46 -4.83 116.67 115.06 1r21 s ASP 86 Ca 0.00 2.39 0.05 0.00 -0.52 0.00 0.00 52.55 54.47 1r21 s ASP 86 Cb 0.00 -2.61 -0.01 0.00 -1.46 0.00 0.00 42.92 38.84 1r21 s ASP 86 CO 0.00 -0.93 -0.24 -0.69 0.52 0.00 0.00 175.17 173.83 1r21 s VAL 87 N -1.47 2.12 -0.08 1.11 1.01 -1.26 -1.13 120.40 120.70 1r21 s VAL 87 Ca 0.62 -1.03 -0.01 0.00 0.00 0.00 0.00 61.98 61.57 1r21 s VAL 87 Cb -0.31 -1.79 -0.03 0.00 0.00 0.00 0.00 36.38 34.25 1r21 s VAL 87 CO 0.38 0.57 -0.02 -0.63 0.00 0.00 0.00 175.10 175.40 1r21 s ILE 88 N 0.04 4.12 -0.03 2.22 1.01 0.33 -0.80 121.20 128.09 1r21 s ILE 88 Ca -0.09 -0.32 0.02 0.00 0.00 0.00 0.00 60.65 60.26 1r21 s ILE 88 Cb -0.15 -2.72 0.01 0.00 0.01 0.00 0.00 42.46 39.60 1r21 s ILE 88 CO 0.06 0.60 -0.08 -0.89 0.00 0.00 0.00 174.94 174.63 1r21 s THR 89 N -0.85 0.71 0.00 2.92 2.01 0.90 0.12 115.64 121.45 1r21 s THR 89 Ca 0.13 -0.31 0.00 0.00 0.31 0.00 0.00 61.69 61.82 1r21 s THR 89 Cb -0.11 -0.65 0.00 0.00 0.01 0.00 0.00 72.50 71.75 1r21 s THR 89 CO 0.02 0.23 0.00 -0.38 -0.69 0.00 0.00 174.62 173.80 1r21 n ILE 90 N 3.39 0.00 -0.19 1.82 5.41 0.04 0.25 119.36 130.09 1r21 n ILE 90 Ca -0.19 0.00 -0.08 0.00 1.00 0.00 0.00 62.75 63.48 1r21 n ILE 90 Cb 0.54 0.00 0.02 0.00 -0.71 0.00 0.00 39.64 39.49 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 -1.92 -3.38 117.51 116.85 1r21 h ILE 91 Ca 0.00 -0.64 -0.00 0.00 1.00 0.00 0.00 64.86 65.22 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 0.25 -0.35 0.47 0.00 0.00 0.00 178.15 178.52 1r21 n ASP 92 N -4.54 0.00 -4.16 1.72 8.00 -1.26 -5.12 116.55 111.20 1r21 n ASP 92 Ca 0.03 -1.68 -0.15 0.00 0.71 0.00 0.00 54.79 53.69 1r21 n ASP 92 Cb 0.14 -0.14 -0.11 0.00 -0.02 0.00 0.00 41.12 41.00 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 0.80 -0.02 -1.24 1.81 -1.26 -5.15 118.95 113.89 1r21 s ARG 93 Ca 0.00 -1.07 0.05 0.00 -1.72 0.00 0.00 55.73 53.00 1r21 s ARG 93 Cb 0.00 -0.57 -0.01 0.00 -0.45 0.00 0.00 34.95 33.92 1r21 s ARG 93 CO -0.00 0.10 -0.18 -1.12 -0.68 0.00 0.00 175.30 173.42 1r21 s SER 94 N -2.19 2.12 -0.02 0.23 0.01 -1.26 -0.78 113.70 111.82 1r21 s SER 94 Ca 0.02 -0.33 0.04 0.00 1.31 0.00 0.00 55.95 56.99 1r21 s SER 94 Cb -0.05 -0.34 -0.01 0.00 0.21 0.00 0.00 66.02 65.82 1r21 s SER 94 CO 0.01 0.20 -0.15 -0.36 0.41 0.00 0.00 173.24 173.34 1r21 s PHE 95 N -0.28 1.41 -0.13 2.43 0.40 0.33 -2.44 117.98 119.70 1r21 s PHE 95 Ca 0.04 -0.30 -0.02 0.00 -0.60 0.00 0.00 56.93 56.05 1r21 s PHE 95 Cb -0.08 -0.92 -0.03 0.00 0.51 0.00 0.00 43.02 42.50 1r21 s PHE 95 CO 0.00 -0.05 -0.06 1.03 0.70 0.00 0.00 175.22 176.84 1r21 s ARG 96 N -0.25 3.36 -0.22 0.44 0.52 0.44 0.12 118.95 123.35 1r21 s ARG 96 Ca 0.04 -0.54 -0.03 0.00 -0.52 0.00 0.00 55.73 54.68 1r21 s ARG 96 Cb -0.07 -2.79 0.00 0.00 0.52 0.00 0.00 34.95 32.62 1r21 s ARG 96 CO -0.00 0.38 -0.07 -0.47 0.02 0.00 0.00 175.30 175.16 1r21 s TYR 97 N -0.02 2.96 -0.06 -0.53 5.04 -0.29 -0.88 117.35 123.58 1r21 s TYR 97 Ca 0.00 -1.18 -0.03 0.00 -2.44 0.00 0.00 57.07 53.42 1r21 s TYR 97 Cb -0.13 -2.07 0.03 0.00 0.35 0.00 0.00 41.96 40.13 1r21 s TYR 97 CO 0.03 -0.63 0.13 -1.83 -1.34 0.00 0.00 175.55 171.91 1r21 s GLU 98 N 1.42 0.10 -0.41 4.97 1.03 -1.16 -2.05 118.70 122.59 1r21 s GLU 98 Ca 0.04 0.30 -0.17 0.00 0.03 0.00 0.00 54.97 55.17 1r21 s GLU 98 Cb -0.15 -0.11 0.02 0.00 -0.80 0.00 0.00 34.13 33.09 1r21 s GLU 98 CO -0.05 -0.12 0.43 1.21 -1.33 0.00 0.00 175.26 175.40 1r21 s ASN 99 N 0.84 6.20 0.00 0.83 3.84 -1.26 -2.77 114.94 122.62 1r21 s ASN 99 Ca -0.06 -0.60 0.11 0.00 0.21 0.00 0.00 52.86 52.51 1r21 s ASN 99 Cb -0.08 -2.22 0.66 0.00 -0.55 0.00 0.00 41.25 39.05 1r21 s ASN 99 CO -0.04 -0.55 1.10 1.21 -2.79 0.00 0.00 177.10 176.02