#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 0.10 -1.77 2.03 -0.00 -1.26 -4.80 117.44 111.75 1r21 n TRP 2 Ca 0.00 0.07 -0.39 0.00 -0.00 0.00 0.00 57.50 57.18 1r21 n TRP 2 Cb 0.00 -0.55 0.04 0.00 -0.00 0.00 0.00 31.31 30.80 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 3.41 3.18 0.00 5.87 0.02 -1.26 -4.94 135.00 141.29 1r21 s PRO 3 Ca 0.58 2.27 0.03 0.00 0.02 0.00 0.00 61.00 63.90 1r21 s PRO 3 Cb -0.44 -2.30 0.06 0.00 0.02 0.00 0.00 34.50 31.84 1r21 s PRO 3 CO 0.24 -1.17 0.92 0.25 -0.33 0.00 0.00 177.00 176.90 1r21 n THR 4 N -0.95 0.70 -2.75 0.99 -2.24 -1.26 -5.02 114.28 103.75 1r21 n THR 4 Ca 0.10 -0.85 -0.40 0.00 -2.27 0.00 0.00 64.05 60.62 1r21 n THR 4 Cb 0.44 0.66 -0.06 0.00 -2.10 0.00 0.00 70.33 69.28 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 -0.77 4.83 -0.07 -0.78 0.52 -1.26 -4.45 118.95 116.97 1r21 s ARG 5 Ca 0.05 1.48 -0.07 0.00 -0.52 0.00 0.00 55.73 56.67 1r21 s ARG 5 Cb 0.03 -3.30 0.02 0.00 0.52 0.00 0.00 34.95 32.22 1r21 s ARG 5 CO 0.04 0.47 0.19 0.50 0.02 0.00 0.00 175.30 176.52 1r21 s ARG 6 N -0.99 0.22 -0.14 3.54 3.52 -1.10 -4.33 118.95 119.66 1r21 s ARG 6 Ca 0.42 0.27 -0.03 0.00 -0.13 0.00 0.00 55.73 56.26 1r21 s ARG 6 Cb -0.26 0.10 -0.03 0.00 -1.56 0.00 0.00 34.95 33.21 1r21 s ARG 6 CO 0.32 -0.03 -0.05 -1.17 -0.81 0.00 0.00 175.30 173.56 1r21 s LEU 7 N 0.14 3.20 -0.08 -0.88 2.96 -0.94 -2.80 118.68 120.29 1r21 s LEU 7 Ca -0.00 -0.13 0.05 0.00 -0.22 0.00 0.00 54.13 53.83 1r21 s LEU 7 Cb -0.02 -1.76 -0.00 0.00 0.50 0.00 0.00 46.19 44.91 1r21 s LEU 7 CO -0.00 0.20 -0.24 -0.69 -1.32 0.00 0.00 176.35 174.30 1r21 s VAL 8 N 0.18 2.04 -0.23 1.68 1.01 -0.51 0.97 120.40 125.55 1r21 s VAL 8 Ca -0.03 -1.03 -0.05 0.00 0.00 0.00 0.00 61.98 60.87 1r21 s VAL 8 Cb -0.14 -1.75 -0.02 0.00 0.00 0.00 0.00 36.38 34.48 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 0.12 3.78 0.06 3.92 2.01 -1.13 0.10 115.64 124.51 1r21 s THR 9 Ca -0.12 -0.35 -0.29 0.00 0.31 0.00 0.00 61.69 61.24 1r21 s THR 9 Cb -0.16 -2.74 -0.05 0.00 0.01 0.00 0.00 72.50 69.56 1r21 s THR 9 CO 0.07 0.39 0.93 -0.63 -0.69 0.00 0.00 174.62 174.68 1r21 s ILE 10 N 1.51 4.66 0.18 1.82 1.01 -1.07 -3.55 121.20 125.76 1r21 s ILE 10 Ca 0.06 1.97 -0.11 0.00 0.00 0.00 0.00 60.65 62.58 1r21 s ILE 10 Cb -0.15 -4.28 0.08 0.00 0.01 0.00 0.00 42.46 38.13 1r21 s ILE 10 CO -0.00 0.28 1.70 0.11 0.00 0.00 0.00 174.94 177.03 1r21 h LYS 11 N 5.99 0.98 0.00 2.79 1.57 -1.88 -3.38 116.57 122.64 1r21 h LYS 11 Ca -0.42 -0.22 0.00 0.00 -1.87 0.00 0.00 60.65 58.14 1r21 h LYS 11 Cb 1.21 -0.14 0.00 0.00 0.08 0.00 0.00 32.23 33.38 1r21 h LYS 11 CO 0.73 0.88 0.00 -2.13 -0.57 0.00 0.00 179.45 178.35 1r21 n ARG 12 N -4.36 0.00 -3.68 3.15 0.63 -1.26 -4.91 116.66 106.23 1r21 n ARG 12 Ca 0.04 0.00 -0.10 0.00 -0.92 0.00 0.00 57.85 56.86 1r21 n ARG 12 Cb 0.22 0.00 -0.11 0.00 0.45 0.00 0.00 32.46 33.02 1r21 n ARG 12 CO 0.00 0.00 0.00 -1.54 -2.51 0.00 0.00 177.63 173.58 1r21 s SER 13 N 1.35 -0.27 -0.35 6.15 1.04 -1.26 -4.82 113.70 115.53 1r21 s SER 13 Ca 0.00 0.84 0.00 0.00 0.48 0.00 0.00 55.95 57.27 1r21 s SER 13 Cb 0.00 0.91 0.00 0.00 0.10 0.00 0.00 66.02 67.03 1r21 s SER 13 CO 0.00 -0.21 0.00 0.61 0.98 0.00 0.00 173.24 174.62 1r21 n GLY 14 N 4.79 0.35 3.11 7.32 0.00 -1.26 -5.04 105.19 114.46 1r21 n GLY 14 Ca -0.16 -0.78 -0.16 0.00 0.00 0.00 0.00 46.02 44.92 1r21 n GLY 14 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1r21 s VAL 15 N -2.17 0.82 -0.39 1.61 0.11 -1.26 -5.12 120.40 114.00 1r21 s VAL 15 Ca 0.00 -1.16 -0.16 0.00 -2.93 0.00 0.00 61.98 57.72 1r21 s VAL 15 Cb 0.00 -0.83 0.01 0.00 -1.53 0.00 0.00 36.38 34.03 1r21 s VAL 15 CO 0.00 -0.28 0.41 1.51 -3.33 0.00 0.00 175.10 173.40 1r21 s ASP 16 N -1.61 6.19 0.33 3.54 -4.77 -1.26 -4.46 116.67 114.64 1r21 s ASP 16 Ca -0.06 -0.48 0.04 0.00 -3.30 0.00 0.00 52.55 48.76 1r21 s ASP 16 Cb -0.10 -2.21 0.05 0.00 -1.09 0.00 0.00 42.92 39.57 1r21 s ASP 16 CO 0.01 -0.48 0.42 0.61 0.70 0.00 0.00 175.17 176.44 1r21 n GLY 17 N 5.04 1.79 3.76 2.12 0.00 -1.23 -4.90 105.19 111.77 1r21 n GLY 17 Ca -0.08 -2.16 -0.37 0.00 0.00 0.00 0.00 46.02 43.42 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 -3.40 3.41 0.42 1.61 0.04 -1.25 -4.71 135.00 131.12 1r21 s PRO 18 Ca 0.31 1.86 0.00 0.00 0.04 0.00 0.00 61.00 63.21 1r21 s PRO 18 Cb -0.02 -2.22 -0.01 0.00 0.04 0.00 0.00 34.50 32.28 1r21 s PRO 18 CO 0.20 -0.86 0.64 -1.01 0.04 0.00 0.00 177.00 176.01 1r21 s HIS 19 N -1.54 3.32 -0.29 0.56 3.76 -1.26 -2.82 115.29 117.02 1r21 s HIS 19 Ca 0.69 0.28 -0.02 0.00 -0.15 0.00 0.00 55.06 55.86 1r21 s HIS 19 Cb -0.31 -2.18 0.10 0.00 1.11 0.00 0.00 32.58 31.30 1r21 s HIS 19 CO 0.36 -0.21 0.11 0.12 -0.85 0.00 0.00 174.74 174.27 1r21 s PHE 20 N -2.48 1.05 0.54 1.40 5.36 0.27 -4.95 117.98 119.17 1r21 s PHE 20 Ca 0.46 -1.29 -0.19 0.00 -0.96 0.00 0.00 56.93 54.95 1r21 s PHE 20 Cb -0.10 -1.31 -0.06 0.00 -0.34 0.00 0.00 43.02 41.21 1r21 s PHE 20 CO 0.37 -0.83 1.08 -1.25 -1.46 0.00 0.00 175.22 173.13 1r21 s PRO 21 N 1.85 3.47 -1.20 10.12 0.04 -1.26 -2.21 135.00 145.80 1r21 s PRO 21 Ca 0.09 1.44 -0.19 0.00 0.04 0.00 0.00 61.00 62.38 1r21 s PRO 21 Cb -0.17 -2.04 0.08 0.00 0.04 0.00 0.00 34.50 32.41 1r21 s PRO 21 CO -0.29 -0.72 1.61 -0.51 0.04 0.00 0.00 177.00 177.12 1r21 s LEU 22 N -3.87 3.92 0.18 -3.56 1.43 -1.26 -4.74 118.68 110.78 1r21 s LEU 22 Ca 0.69 -2.22 -0.09 0.00 -1.03 0.00 0.00 54.13 51.47 1r21 s LEU 22 Cb -0.20 -2.55 0.08 0.00 0.03 0.00 0.00 46.19 43.55 1r21 s LEU 22 CO 0.27 -1.21 1.67 -1.28 0.23 0.00 0.00 176.35 176.03 1r21 h SER 23 N 8.17 1.04 -3.47 2.29 0.87 -1.97 -3.44 113.55 117.04 1r21 h SER 23 Ca 0.36 -0.27 -0.66 0.00 -1.23 0.00 0.00 61.79 59.99 1r21 h SER 23 Cb 0.91 -0.28 -0.17 0.00 -0.44 0.00 0.00 62.40 62.43 1r21 h SER 23 CO 1.42 1.05 -0.78 -0.76 -0.53 0.00 0.00 176.83 177.23 1r21 s LEU 24 N -9.45 2.79 0.51 2.23 1.43 -1.26 -5.02 118.68 109.91 1r21 s LEU 24 Ca -0.12 -0.57 0.24 0.00 -1.03 0.00 0.00 54.13 52.65 1r21 s LEU 24 Cb 0.14 -1.58 1.36 0.00 0.03 0.00 0.00 46.19 46.14 1r21 s LEU 24 CO 0.85 0.15 2.07 0.77 0.23 0.00 0.00 176.35 180.42 1r21 h SER 25 N 3.46 0.00 -3.50 2.29 4.64 -1.97 -3.40 113.55 115.08 1r21 h SER 25 Ca -0.49 0.00 -0.66 0.00 -0.47 0.00 0.00 61.79 60.17 1r21 h SER 25 Cb 1.18 0.00 -0.27 0.00 -0.31 0.00 0.00 62.40 63.00 1r21 h SER 25 CO 0.49 0.13 -0.69 0.42 -0.87 0.00 0.00 176.83 176.31 1r21 s THR 26 N -4.37 3.57 -0.18 2.95 -4.23 -1.26 -1.55 115.64 110.56 1r21 s THR 26 Ca -0.03 -0.57 -0.08 0.00 -1.18 0.00 0.00 61.69 59.82 1r21 s THR 26 Cb 0.14 -2.71 -0.04 0.00 1.34 0.00 0.00 72.50 71.23 1r21 s THR 26 CO 0.61 0.30 0.10 0.00 -0.54 0.00 0.00 174.62 175.09 1r21 s LEU 28 N 0.20 2.09 -0.00 0.00 2.96 -1.26 -0.27 118.68 122.39 1r21 s LEU 28 Ca 0.07 -0.49 0.05 0.00 -0.22 0.00 0.00 54.13 53.53 1r21 s LEU 28 Cb -0.12 -1.24 -0.03 0.00 0.50 0.00 0.00 46.19 45.30 1r21 s LEU 28 CO -0.00 0.28 -0.13 -0.36 -1.32 0.00 0.00 176.35 174.81 1r21 s PHE 29 N -0.66 2.71 0.00 5.38 0.40 0.28 0.11 117.98 126.20 1r21 s PHE 29 Ca 0.10 -0.15 0.00 0.00 -0.60 0.00 0.00 56.93 56.28 1r21 s PHE 29 Cb -0.09 -1.57 0.00 0.00 0.51 0.00 0.00 43.02 41.87 1r21 s PHE 29 CO 0.00 0.27 0.00 0.41 0.70 0.00 0.00 175.22 176.60 1r21 n GLY 30 N 1.81 2.39 0.34 4.36 0.00 -1.11 -0.68 105.19 112.30 1r21 n GLY 30 Ca -0.16 -1.58 -0.06 0.00 0.00 0.00 0.00 46.02 44.22 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 1.18 -6.47 1.61 3.08 -1.45 -1.80 114.38 110.54 1r21 h ARG 31 Ca 0.00 -0.24 -0.60 0.00 0.07 0.00 0.00 59.98 59.20 1r21 h ARG 31 Cb 0.00 -0.18 0.12 0.00 0.08 0.00 0.00 29.97 29.99 1r21 h ARG 31 CO 0.00 0.99 0.06 0.41 -1.07 0.00 0.00 179.97 180.36 1r21 n GLY 32 N -0.79 -0.41 0.22 0.04 0.00 -1.24 -4.67 105.19 98.33 1r21 n GLY 32 Ca 0.06 0.27 -0.01 0.00 0.00 0.00 0.00 46.02 46.35 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 1.78 1.26 0.00 -0.61 2.10 -1.92 -2.24 117.51 117.87 1r21 h ILE 33 Ca -0.40 -1.23 0.00 0.00 1.08 0.00 0.00 64.86 64.32 1r21 h ILE 33 Cb 1.35 1.46 0.00 0.00 -1.09 0.00 0.00 36.82 38.54 1r21 h ILE 33 CO 0.59 0.37 0.13 1.05 -1.08 0.00 0.00 178.15 179.21 1r21 h GLU 34 N 0.25 0.00 -6.47 2.19 4.11 -1.95 -3.41 114.58 109.30 1r21 h GLU 34 Ca 0.04 0.00 -0.54 0.00 0.07 0.00 0.00 59.36 58.93 1r21 h GLU 34 Cb 0.64 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.89 1r21 h GLU 34 CO 0.05 0.00 0.59 0.00 0.07 0.00 0.00 179.01 179.72 1r21 h ASP 36 N 6.88 0.87 -3.25 0.00 3.32 -1.57 -3.19 116.42 119.47 1r21 h ASP 36 Ca -0.41 -0.09 -0.73 0.00 0.02 0.00 0.00 57.03 55.82 1r21 h ASP 36 Cb 1.21 -0.22 -0.33 0.00 0.22 0.00 0.00 39.33 40.20 1r21 h ASP 36 CO 0.82 0.74 0.10 -0.38 -1.72 0.00 0.00 179.24 178.80 1r21 n ILE 37 N -4.34 3.60 -2.18 0.35 2.08 0.29 -4.92 119.36 114.25 1r21 n ILE 37 Ca 0.06 -5.28 -0.41 0.00 0.56 0.00 0.00 62.75 57.68 1r21 n ILE 37 Cb 0.13 -2.38 -0.03 0.00 -0.75 0.00 0.00 39.64 36.62 1r21 n ILE 37 CO 0.00 0.00 0.00 -0.60 0.56 0.00 0.00 176.55 176.51 1r21 s ARG 38 N -1.59 4.36 -0.10 0.38 3.52 -1.21 -2.74 118.95 121.57 1r21 s ARG 38 Ca 0.30 2.10 0.03 0.00 -0.13 0.00 0.00 55.73 58.03 1r21 s ARG 38 Cb -0.05 -3.18 0.01 0.00 -1.56 0.00 0.00 34.95 30.17 1r21 s ARG 38 CO -0.08 -0.29 -0.19 0.42 -0.81 0.00 0.00 175.30 174.35 1r21 s ILE 39 N 0.09 1.73 -1.09 4.11 1.01 -0.68 -4.89 121.20 121.48 1r21 s ILE 39 Ca 0.57 -0.81 -0.12 0.00 0.00 0.00 0.00 60.65 60.30 1r21 s ILE 39 Cb -0.38 -1.53 0.23 0.00 0.01 0.00 0.00 42.46 40.79 1r21 s ILE 39 CO 0.39 0.49 1.16 -1.58 0.00 0.00 0.00 174.94 175.40 1r21 s GLN 40 N 0.64 4.06 -0.24 2.79 2.00 -1.26 -3.75 119.66 123.90 1r21 s GLN 40 Ca -0.13 -2.85 -0.10 0.00 -2.00 0.00 0.00 55.36 50.28 1r21 s GLN 40 Cb -0.16 -4.71 0.09 0.00 0.80 0.00 0.00 33.01 29.03 1r21 s GLN 40 CO 0.04 -1.43 0.55 -1.17 -0.50 0.00 0.00 175.29 172.77 1r21 s LEU 41 N -0.01 -0.77 0.55 3.68 2.96 -1.26 -5.04 118.68 118.78 1r21 s LEU 41 Ca 0.33 1.28 0.27 0.00 -0.22 0.00 0.00 54.13 55.79 1r21 s LEU 41 Cb -0.08 1.89 1.58 0.00 0.50 0.00 0.00 46.19 50.09 1r21 s LEU 41 CO -0.06 -0.22 2.15 1.55 -1.32 0.00 0.00 176.35 178.45 1r21 h PRO 42 N 7.66 0.00 -0.07 0.98 0.13 -2.02 -2.26 132.00 136.42 1r21 h PRO 42 Ca -0.23 0.00 -0.07 0.00 -0.87 0.00 0.00 66.00 64.82 1r21 h PRO 42 Cb 1.15 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.27 1r21 h PRO 42 CO 0.15 0.07 -0.30 -0.39 -0.23 0.00 0.00 178.00 177.30 1r21 h VAL 43 N 0.00 1.24 -4.26 1.56 -1.51 -1.99 -3.44 116.25 107.85 1r21 h VAL 43 Ca -0.00 -1.14 -0.49 0.00 -1.23 0.00 0.00 66.70 63.84 1r21 h VAL 43 Cb 0.17 1.52 0.04 0.00 -2.13 0.00 0.00 31.29 30.88 1r21 h VAL 43 CO 0.01 0.34 0.39 -0.69 -1.23 0.00 0.00 177.57 176.39 1r21 s VAL 44 N -4.37 4.62 0.50 7.19 1.01 -0.85 -4.99 120.40 123.50 1r21 s VAL 44 Ca -0.04 1.06 -0.01 0.00 0.00 0.00 0.00 61.98 62.99 1r21 s VAL 44 Cb 0.15 -3.79 0.01 0.00 0.00 0.00 0.00 36.38 32.74 1r21 s VAL 44 CO 0.74 -0.90 0.74 -0.44 0.00 0.00 0.00 175.10 175.24 1r21 s SER 45 N -3.58 5.67 0.28 3.32 0.01 -1.26 -4.68 113.70 113.46 1r21 s SER 45 Ca 0.57 0.31 -0.01 0.00 1.31 0.00 0.00 55.95 58.13 1r21 s SER 45 Cb -0.10 -1.44 0.40 0.00 0.21 0.00 0.00 66.02 65.09 1r21 s SER 45 CO 0.42 -0.86 1.84 0.11 0.41 0.00 0.00 173.24 175.15 1r21 h LYS 46 N 0.22 0.84 -2.15 12.44 1.57 -1.90 -1.99 116.57 125.61 1r21 h LYS 46 Ca -0.45 -0.16 -0.54 0.00 -1.87 0.00 0.00 60.65 57.63 1r21 h LYS 46 Cb 1.26 -0.13 -0.41 0.00 0.08 0.00 0.00 32.23 33.03 1r21 h LYS 46 CO 0.57 0.74 -0.91 1.04 -0.57 0.00 0.00 179.45 180.32 1r21 n GLN 47 N -4.29 2.12 0.10 3.15 6.02 -1.25 -3.73 117.38 119.51 1r21 n GLN 47 Ca 0.04 -4.14 -0.13 0.00 -0.01 0.00 0.00 57.00 52.76 1r21 n GLN 47 Cb 0.21 -1.97 -0.08 0.00 1.02 0.00 0.00 30.24 29.43 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 3.05 -0.17 -3.60 1.08 2.76 -0.86 -3.39 115.15 114.02 1r21 h HIS 48 Ca 0.12 -0.00 -0.08 0.00 -2.20 0.00 0.00 60.37 58.21 1r21 h HIS 48 Cb 0.73 0.06 -0.14 0.00 1.55 0.00 0.00 27.41 29.61 1r21 h HIS 48 CO 0.65 -0.06 -0.26 0.00 -1.30 0.00 0.00 177.93 176.96 1r21 s LYS 50 N -3.67 0.07 -0.35 0.00 2.20 -0.79 0.99 119.74 118.20 1r21 s LYS 50 Ca 0.03 0.19 -0.10 0.00 -0.36 0.00 0.00 55.97 55.73 1r21 s LYS 50 Cb 0.03 -0.40 0.01 0.00 -1.51 0.00 0.00 37.83 35.97 1r21 s LYS 50 CO -0.10 -0.20 0.19 0.42 -0.36 0.00 0.00 175.35 175.29 1r21 s ILE 51 N 1.32 4.61 -0.07 5.43 1.01 0.62 0.29 121.20 134.40 1r21 s ILE 51 Ca -0.06 -0.66 -0.14 0.00 0.00 0.00 0.00 60.65 59.80 1r21 s ILE 51 Cb -0.13 -3.47 -0.05 0.00 0.01 0.00 0.00 42.46 38.82 1r21 s ILE 51 CO -0.03 -0.10 0.34 -0.70 0.00 0.00 0.00 174.94 174.45 1r21 s GLU 52 N 1.58 3.98 -0.11 2.79 2.12 0.72 -1.08 118.70 128.71 1r21 s GLU 52 Ca 0.03 0.25 -0.21 0.00 0.36 0.00 0.00 54.97 55.40 1r21 s GLU 52 Cb -0.18 -3.30 -0.04 0.00 0.26 0.00 0.00 34.13 30.88 1r21 s GLU 52 CO 0.07 0.52 0.59 -1.50 -0.54 0.00 0.00 175.26 174.40 1r21 s ILE 53 N -0.46 5.10 0.35 -3.70 1.10 -0.60 0.24 121.20 123.24 1r21 s ILE 53 Ca 0.21 1.19 0.02 0.00 -0.51 0.00 0.00 60.65 61.57 1r21 s ILE 53 Cb -0.15 -3.93 0.02 0.00 0.15 0.00 0.00 42.46 38.56 1r21 s ILE 53 CO 0.09 0.26 0.21 1.41 -2.11 0.00 0.00 174.94 174.80 1r21 n HIS 54 N 3.95 -0.52 -0.06 3.50 8.25 0.34 -4.95 115.22 125.73 1r21 n HIS 54 Ca -0.04 -1.55 -0.02 0.00 -0.26 0.00 0.00 57.72 55.85 1r21 n HIS 54 Cb 0.51 -0.28 -0.01 0.00 1.12 0.00 0.00 29.99 31.33 1r21 n HIS 54 CO 0.00 0.00 0.00 -1.91 0.64 0.00 0.00 176.34 175.07 1r21 n GLU 55 N -1.23 -0.06 -0.51 -0.41 2.13 -1.26 -2.91 120.64 116.39 1r21 n GLU 55 Ca -0.04 0.25 0.00 0.00 0.66 0.00 0.00 57.16 58.03 1r21 n GLU 55 Cb 0.41 -0.37 -0.00 0.00 0.27 0.00 0.00 31.44 31.75 1r21 n GLU 55 CO 0.00 0.00 0.00 1.04 -0.41 0.00 0.00 177.13 177.76 1r21 n GLN 56 N -3.78 0.00 -4.03 5.31 6.02 -1.26 -5.11 117.38 114.53 1r21 n GLN 56 Ca 0.00 -0.68 -0.10 0.00 -0.01 0.00 0.00 57.00 56.21 1r21 n GLN 56 Cb 0.04 -0.33 -0.11 0.00 1.02 0.00 0.00 30.24 30.86 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 0.46 0.05 -1.09 -1.05 -1.14 -5.04 118.70 110.88 1r21 s GLU 57 Ca 0.00 -0.81 -0.13 0.00 -0.15 0.00 0.00 54.97 53.89 1r21 s GLU 57 Cb 0.00 -0.00 -0.06 0.00 -0.44 0.00 0.00 34.13 33.63 1r21 s GLU 57 CO -0.00 -0.03 0.42 0.00 0.95 0.00 0.00 175.26 176.60 1r21 s ALA 58 N -2.01 3.69 -0.10 -0.84 0.00 -1.26 0.13 121.76 121.37 1r21 s ALA 58 Ca -0.08 -0.27 0.02 0.00 0.00 0.00 0.00 51.96 51.62 1r21 s ALA 58 Cb -0.06 -2.36 0.02 0.00 0.00 0.00 0.00 23.12 20.72 1r21 s ALA 58 CO -0.02 0.51 -0.14 0.42 0.00 0.00 0.00 175.76 176.53 1r21 s ILE 59 N -1.25 1.35 0.38 0.00 -1.09 0.66 -2.92 121.20 118.33 1r21 s ILE 59 Ca 0.29 -0.56 -0.25 0.00 -2.23 0.00 0.00 60.65 57.90 1r21 s ILE 59 Cb -0.15 -1.25 -0.09 0.00 -1.58 0.00 0.00 42.46 39.39 1r21 s ILE 59 CO 0.16 0.41 1.03 -0.22 -1.23 0.00 0.00 174.94 175.09 1r21 s LEU 60 N 0.97 4.19 -0.42 2.97 2.96 -0.90 0.26 118.68 128.71 1r21 s LEU 60 Ca -0.08 2.00 0.05 0.00 -0.22 0.00 0.00 54.13 55.88 1r21 s LEU 60 Cb -0.15 -4.14 0.18 0.00 0.50 0.00 0.00 46.19 42.58 1r21 s LEU 60 CO -0.01 -0.39 0.40 1.41 -1.32 0.00 0.00 176.35 176.44 1r21 n HIS 61 N 0.09 -1.21 -2.26 5.38 8.25 0.82 -2.70 115.22 123.60 1r21 n HIS 61 Ca 0.04 -3.12 -0.41 0.00 -0.26 0.00 0.00 57.72 53.98 1r21 n HIS 61 Cb 0.50 0.35 -0.03 0.00 1.12 0.00 0.00 29.99 31.92 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 0.01 6.96 -0.14 0.41 3.84 -1.26 -1.88 114.94 122.87 1r21 s ASN 62 Ca 0.33 2.47 0.05 0.00 0.21 0.00 0.00 52.86 55.92 1r21 s ASN 62 Cb 0.05 -2.63 -0.12 0.00 -0.55 0.00 0.00 41.25 38.00 1r21 s ASN 62 CO -0.18 -0.42 -0.07 0.49 -2.79 0.00 0.00 177.10 174.13 1r21 n PHE 63 N 1.51 0.00 -1.73 0.43 3.01 -1.01 -4.73 117.46 114.94 1r21 n PHE 63 Ca 0.02 0.00 -0.42 0.00 1.01 0.00 0.00 57.45 58.06 1r21 n PHE 63 Cb 0.43 -0.61 -0.01 0.00 -0.01 0.00 0.00 39.48 39.29 1r21 n PHE 63 CO 0.00 0.00 0.00 0.43 1.01 0.00 0.00 176.76 178.20 1r21 n SER 64 N -2.77 3.33 -0.06 4.37 7.64 -1.19 -4.95 113.62 120.00 1r21 n SER 64 Ca -0.25 1.20 -0.11 0.00 1.01 0.00 0.00 58.87 60.72 1r21 n SER 64 Cb 0.84 -1.55 -0.04 0.00 -1.01 0.00 0.00 64.21 62.45 1r21 n SER 64 CO 0.00 0.00 0.00 -1.54 -3.01 0.00 0.00 175.04 170.49 1r21 n SER 65 N 0.99 1.59 -0.22 6.43 3.41 -1.26 -4.21 113.62 120.34 1r21 n SER 65 Ca 0.05 0.26 -0.07 0.00 -0.26 0.00 0.00 58.87 58.85 1r21 n SER 65 Cb 0.37 -0.60 0.04 0.00 -0.26 0.00 0.00 64.21 63.75 1r21 n SER 65 CO 0.00 0.00 0.00 0.71 -0.16 0.00 0.00 175.04 175.59 1r21 h THR 66 N -0.70 1.21 -3.03 6.66 1.35 -2.01 -3.33 112.91 113.06 1r21 h THR 66 Ca -0.15 -0.56 -0.62 0.00 -0.55 0.00 0.00 66.41 64.53 1r21 h THR 66 Cb 0.93 0.43 -0.42 0.00 -1.73 0.00 0.00 68.15 67.36 1r21 h THR 66 CO -0.09 0.23 -0.59 -0.46 -0.25 0.00 0.00 175.52 174.36 1r21 n ASN 67 N -4.53 2.89 -4.78 5.36 0.23 -1.26 -5.10 115.26 108.07 1r21 n ASN 67 Ca 0.04 -3.18 -0.34 0.00 -0.53 0.00 0.00 54.58 50.57 1r21 n ASN 67 Cb 0.11 -0.75 0.01 0.00 -2.08 0.00 0.00 39.78 37.07 1r21 n ASN 67 CO 0.00 0.00 0.00 -2.16 -0.93 0.00 0.00 177.26 174.17 1r21 s PRO 68 N -1.43 3.27 0.91 -0.53 0.04 -1.25 -4.71 135.00 131.30 1r21 s PRO 68 Ca 0.26 1.49 -0.12 0.00 0.04 0.00 0.00 61.00 62.67 1r21 s PRO 68 Cb -0.03 -2.01 0.14 0.00 0.04 0.00 0.00 34.50 32.64 1r21 s PRO 68 CO -0.17 -0.89 1.09 0.99 0.04 0.00 0.00 177.00 178.06 1r21 s THR 69 N -1.99 2.58 0.00 1.26 2.01 -1.26 -4.68 115.64 113.56 1r21 s THR 69 Ca 0.70 0.19 0.05 0.00 0.31 0.00 0.00 61.69 62.94 1r21 s THR 69 Cb -0.21 -2.66 -0.01 0.00 0.01 0.00 0.00 72.50 69.62 1r21 s THR 69 CO 0.30 -0.25 -0.15 -1.10 -0.69 0.00 0.00 174.62 172.74 1r21 s GLN 70 N -4.93 1.16 -0.08 4.92 -0.21 0.21 -0.15 119.66 120.58 1r21 s GLN 70 Ca 0.64 -0.59 0.02 0.00 0.02 0.00 0.00 55.36 55.46 1r21 s GLN 70 Cb -0.18 -1.13 0.01 0.00 1.00 0.00 0.00 33.01 32.71 1r21 s GLN 70 CO 0.57 0.31 -0.15 0.08 -2.12 0.00 0.00 175.29 173.97 1r21 s VAL 71 N -0.45 1.40 -0.94 1.09 1.01 0.20 0.53 120.40 123.24 1r21 s VAL 71 Ca 0.05 -0.62 0.00 0.00 0.00 0.00 0.00 61.98 61.41 1r21 s VAL 71 Cb -0.06 -1.26 0.00 0.00 0.00 0.00 0.00 36.38 35.06 1r21 s VAL 71 CO -0.00 0.42 0.00 0.59 0.00 0.00 0.00 175.10 176.10 1r21 n ASN 72 N 3.88 -3.04 0.00 3.32 3.02 -0.88 0.20 115.26 121.76 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 0.52 -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 -0.51 1.88 3.80 7.41 0.00 -1.26 -5.05 105.19 111.46 1r21 n GLY 73 Ca -0.11 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.54 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 -1.99 7.21 0.36 1.61 0.01 0.53 -5.03 113.70 116.40 1r21 s SER 74 Ca 0.00 1.58 -0.25 0.00 1.31 0.00 0.00 55.95 58.59 1r21 s SER 74 Cb 0.00 -2.48 -0.09 0.00 0.21 0.00 0.00 66.02 63.66 1r21 s SER 74 CO 0.00 0.05 1.03 -0.69 0.41 0.00 0.00 173.24 174.04 1r21 s VAL 75 N -1.46 3.79 -0.44 3.43 1.01 -1.26 0.62 120.40 126.09 1r21 s VAL 75 Ca 0.43 1.47 -0.12 0.00 0.00 0.00 0.00 61.98 63.76 1r21 s VAL 75 Cb -0.19 -3.81 0.08 0.00 0.00 0.00 0.00 36.38 32.46 1r21 s VAL 75 CO 0.23 0.11 0.31 -0.63 0.00 0.00 0.00 175.10 175.12 1r21 s ILE 76 N -1.55 4.64 -0.05 2.22 -1.09 0.79 -4.83 121.20 121.33 1r21 s ILE 76 Ca 0.54 -1.25 0.06 0.00 -2.23 0.00 0.00 60.65 57.76 1r21 s ILE 76 Cb -0.23 -3.81 -0.24 0.00 -1.58 0.00 0.00 42.46 36.60 1r21 s ILE 76 CO 0.29 -0.53 0.65 0.44 -1.23 0.00 0.00 174.94 174.55 1r21 h ASP 77 N 8.55 0.15 -5.59 3.58 3.32 -1.94 -3.37 116.42 121.11 1r21 h ASP 77 Ca -0.25 -0.29 -0.26 0.00 0.02 0.00 0.00 57.03 56.24 1r21 h ASP 77 Cb 1.09 -0.05 -0.13 0.00 0.22 0.00 0.00 39.33 40.47 1r21 h ASP 77 CO 0.81 1.26 -0.47 -1.83 -1.72 0.00 0.00 179.24 177.28 1r21 s GLU 78 N -2.60 1.44 0.28 3.56 -1.05 -1.26 -5.00 118.70 114.07 1r21 s GLU 78 Ca -0.09 -1.66 -0.30 0.00 -0.15 0.00 0.00 54.97 52.77 1r21 s GLU 78 Cb 0.08 0.33 -0.13 0.00 -0.44 0.00 0.00 34.13 33.96 1r21 s GLU 78 CO 0.81 -0.52 1.28 -2.30 0.95 0.00 0.00 175.26 175.48 1r21 n PRO 79 N -0.39 1.90 -4.21 -4.83 -0.02 -1.26 -4.72 135.00 121.47 1r21 n PRO 79 Ca 0.02 0.67 -0.12 0.00 -2.02 0.00 0.00 63.50 62.05 1r21 n PRO 79 Cb 0.64 -2.24 -0.10 0.00 -0.02 0.00 0.00 33.50 31.78 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 -0.63 0.88 0.12 -1.45 -7.23 -1.10 -5.01 120.40 105.98 1r21 s VAL 80 Ca 0.62 -1.99 -0.22 0.00 -1.81 0.00 0.00 61.98 58.58 1r21 s VAL 80 Cb -0.64 -1.77 -0.07 0.00 0.56 0.00 0.00 36.38 34.45 1r21 s VAL 80 CO 0.56 -0.80 0.67 -0.60 -0.31 0.00 0.00 175.10 174.63 1r21 s ARG 81 N -3.80 4.38 -0.02 4.82 3.52 -1.26 -2.12 118.95 124.47 1r21 s ARG 81 Ca 0.14 0.95 -0.00 0.00 -0.13 0.00 0.00 55.73 56.69 1r21 s ARG 81 Cb 0.04 -3.24 -0.04 0.00 -1.56 0.00 0.00 34.95 30.16 1r21 s ARG 81 CO -0.02 0.60 0.03 -0.51 -0.81 0.00 0.00 175.30 174.59 1r21 s LEU 82 N -1.16 3.67 0.11 -0.88 1.43 -1.15 -4.93 118.68 115.77 1r21 s LEU 82 Ca 0.33 0.08 0.06 0.00 -1.03 0.00 0.00 54.13 53.57 1r21 s LEU 82 Cb -0.21 -2.06 -0.04 0.00 0.03 0.00 0.00 46.19 43.91 1r21 s LEU 82 CO 0.23 0.30 -0.03 -0.54 0.23 0.00 0.00 176.35 176.54 1r21 s LYS 83 N -1.47 2.40 0.23 1.70 1.02 -1.26 -4.59 119.74 117.77 1r21 s LYS 83 Ca 0.19 -0.94 -0.32 0.00 0.02 0.00 0.00 55.97 54.92 1r21 s LYS 83 Cb -0.12 -2.44 -0.12 0.00 -0.52 0.00 0.00 37.83 34.63 1r21 s LYS 83 CO 0.10 0.51 1.70 1.58 -0.92 0.00 0.00 175.35 178.32 1r21 n HIS 84 N 0.47 2.78 -0.00 3.18 -0.00 -1.26 -1.00 115.22 119.38 1r21 n HIS 84 Ca -0.11 0.08 0.00 0.00 -0.00 0.00 0.00 57.72 57.69 1r21 n HIS 84 Cb 0.53 -2.66 0.00 0.00 -0.00 0.00 0.00 29.99 27.86 1r21 n HIS 84 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.34 176.75 1r21 n GLY 85 N 3.60 0.20 3.77 1.57 0.00 -1.02 -4.99 105.19 108.33 1r21 n GLY 85 Ca 0.14 0.00 -0.37 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 -2.15 5.96 -0.10 1.61 -1.08 -0.17 -4.88 116.67 115.87 1r21 s ASP 86 Ca 0.00 2.35 0.03 0.00 -0.52 0.00 0.00 52.55 54.40 1r21 s ASP 86 Cb 0.00 -2.60 -0.01 0.00 -1.46 0.00 0.00 42.92 38.85 1r21 s ASP 86 CO 0.00 -1.06 -0.19 -0.69 0.52 0.00 0.00 175.17 173.75 1r21 s VAL 87 N -1.55 2.56 -0.13 1.11 1.01 -1.26 -2.86 120.40 119.28 1r21 s VAL 87 Ca 0.66 -0.85 -0.05 0.00 0.00 0.00 0.00 61.98 61.74 1r21 s VAL 87 Cb -0.29 -2.02 -0.04 0.00 0.00 0.00 0.00 36.38 34.03 1r21 s VAL 87 CO 0.35 0.55 0.04 -0.63 0.00 0.00 0.00 175.10 175.41 1r21 s ILE 88 N 0.14 4.64 -0.05 2.22 1.01 0.14 -2.07 121.20 127.23 1r21 s ILE 88 Ca -0.10 -0.10 0.02 0.00 0.00 0.00 0.00 60.65 60.47 1r21 s ILE 88 Cb -0.16 -3.03 0.01 0.00 0.01 0.00 0.00 42.46 39.30 1r21 s ILE 88 CO 0.06 0.54 -0.09 -0.89 0.00 0.00 0.00 174.94 174.56 1r21 s THR 89 N -0.32 0.88 0.00 2.92 2.01 0.19 0.15 115.64 121.47 1r21 s THR 89 Ca 0.08 -0.35 0.00 0.00 0.31 0.00 0.00 61.69 61.73 1r21 s THR 89 Cb -0.12 -0.82 0.00 0.00 0.01 0.00 0.00 72.50 71.57 1r21 s THR 89 CO 0.02 0.29 0.00 -0.38 -0.69 0.00 0.00 174.62 173.86 1r21 n ILE 90 N 3.76 0.00 -0.19 1.82 2.08 0.11 0.65 119.36 127.60 1r21 n ILE 90 Ca -0.23 0.00 -0.08 0.00 0.56 0.00 0.00 62.75 63.00 1r21 n ILE 90 Cb 0.52 0.00 0.02 0.00 -0.75 0.00 0.00 39.64 39.43 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 1.22 0.00 1.39 2.04 -1.91 -3.39 117.51 116.86 1r21 h ILE 91 Ca 0.00 -0.67 0.00 0.00 1.00 0.00 0.00 64.86 65.19 1r21 h ILE 91 Cb 0.00 0.66 0.00 0.00 -0.74 0.00 0.00 36.82 36.74 1r21 h ILE 91 CO 0.00 0.26 -0.11 -0.67 0.00 0.00 0.00 178.15 177.63 1r21 n ASP 92 N -4.52 0.00 -4.19 1.72 -0.08 -1.26 -5.10 116.55 103.12 1r21 n ASP 92 Ca 0.02 -1.22 -0.31 0.00 -1.51 0.00 0.00 54.79 51.78 1r21 n ASP 92 Cb 0.16 -0.04 -0.17 0.00 2.34 0.00 0.00 41.12 43.40 1r21 n ASP 92 CO 0.00 0.00 0.00 -0.60 0.12 0.00 0.00 177.20 176.72 1r21 s ARG 93 N 0.00 2.85 -0.08 -0.67 3.52 -1.26 -5.00 118.95 118.31 1r21 s ARG 93 Ca 0.00 -0.81 -0.06 0.00 -0.13 0.00 0.00 55.73 54.73 1r21 s ARG 93 Cb 0.00 -2.17 -0.04 0.00 -1.56 0.00 0.00 34.95 31.18 1r21 s ARG 93 CO 0.00 0.16 0.17 -1.12 -0.81 0.00 0.00 175.30 173.70 1r21 s SER 94 N 0.38 6.41 0.03 -2.12 0.01 -1.26 0.09 113.70 117.24 1r21 s SER 94 Ca -0.18 0.47 0.05 0.00 1.31 0.00 0.00 55.95 57.60 1r21 s SER 94 Cb -0.18 -2.06 -0.02 0.00 0.21 0.00 0.00 66.02 63.97 1r21 s SER 94 CO 0.08 0.36 -0.16 -0.36 0.41 0.00 0.00 173.24 173.57 1r21 s PHE 95 N -1.13 1.41 -0.10 2.43 0.40 0.40 -2.59 117.98 118.80 1r21 s PHE 95 Ca 0.20 -0.33 0.00 0.00 -0.60 0.00 0.00 56.93 56.20 1r21 s PHE 95 Cb -0.12 -0.86 -0.02 0.00 0.51 0.00 0.00 43.02 42.52 1r21 s PHE 95 CO 0.09 0.03 -0.09 1.03 0.70 0.00 0.00 175.22 176.98 1r21 s ARG 96 N -0.92 3.04 -0.28 0.44 0.52 0.28 -0.68 118.95 121.35 1r21 s ARG 96 Ca 0.04 -0.61 0.03 0.00 -0.52 0.00 0.00 55.73 54.68 1r21 s ARG 96 Cb -0.07 -2.62 0.07 0.00 0.52 0.00 0.00 34.95 32.85 1r21 s ARG 96 CO 0.01 0.46 -0.06 -0.47 0.02 0.00 0.00 175.30 175.26 1r21 s TYR 97 N -0.28 3.40 -0.16 -0.53 5.04 -1.13 -1.42 117.35 122.28 1r21 s TYR 97 Ca 0.03 -2.49 0.00 0.00 -2.44 0.00 0.00 57.07 52.18 1r21 s TYR 97 Cb -0.13 -2.21 -0.00 0.00 0.35 0.00 0.00 41.96 39.97 1r21 s TYR 97 CO 0.03 -0.90 -0.15 -1.21 -1.34 0.00 0.00 175.55 171.98 1r21 s GLU 98 N 1.06 3.21 -0.46 4.97 2.02 -1.12 -2.43 118.70 125.94 1r21 s GLU 98 Ca -0.04 -0.75 0.03 0.00 0.02 0.00 0.00 54.97 54.24 1r21 s GLU 98 Cb -0.20 -2.63 0.13 0.00 0.10 0.00 0.00 34.13 31.53 1r21 s GLU 98 CO -0.06 0.00 0.22 1.21 0.02 0.00 0.00 175.26 176.66 1r21 s ASN 99 N 0.85 4.14 0.00 -0.19 3.84 -1.26 -2.73 114.94 119.59 1r21 s ASN 99 Ca -0.05 -2.73 0.10 0.00 0.21 0.00 0.00 52.86 50.40 1r21 s ASN 99 Cb -0.15 -1.41 0.08 0.00 -0.55 0.00 0.00 41.25 39.22 1r21 s ASN 99 CO -0.01 -0.27 0.81 -1.84 -2.79 0.00 0.00 177.10 173.01