#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 -1.89 0.22 2.03 5.03 -1.26 -4.87 117.44 116.69 1r21 n TRP 2 Ca 0.00 0.72 0.08 0.00 3.03 0.00 0.00 57.50 61.33 1r21 n TRP 2 Cb 0.00 -4.00 0.50 0.00 -1.03 0.00 0.00 31.31 26.77 1r21 n TRP 2 CO 0.00 0.00 0.00 -1.00 -0.03 0.00 0.00 177.69 176.66 1r21 h PRO 3 N -1.81 0.00 -4.97 -0.99 0.13 -2.05 -3.44 132.00 118.87 1r21 h PRO 3 Ca -0.63 0.00 -0.42 0.00 -0.87 0.00 0.00 66.00 64.08 1r21 h PRO 3 Cb 1.36 0.00 -0.14 0.00 0.13 0.00 0.00 31.00 32.35 1r21 h PRO 3 CO 0.55 0.26 -0.58 0.95 -0.23 0.00 0.00 178.00 178.95 1r21 s THR 4 N -4.01 0.61 0.50 1.56 -4.23 -1.26 -5.11 115.64 103.70 1r21 s THR 4 Ca -0.02 -2.00 -0.22 0.00 -1.18 0.00 0.00 61.69 58.27 1r21 s THR 4 Cb 0.13 -2.59 -0.06 0.00 1.34 0.00 0.00 72.50 71.32 1r21 s THR 4 CO 0.66 0.00 1.20 -0.13 -0.54 0.00 0.00 174.62 175.81 1r21 s ARG 5 N -3.89 3.51 0.01 3.99 0.52 -1.26 -4.75 118.95 117.07 1r21 s ARG 5 Ca 0.35 1.84 0.02 0.00 -0.52 0.00 0.00 55.73 57.42 1r21 s ARG 5 Cb 0.06 -2.28 -0.01 0.00 0.52 0.00 0.00 34.95 33.25 1r21 s ARG 5 CO 0.15 -0.78 -0.06 0.50 0.02 0.00 0.00 175.30 175.13 1r21 s ARG 6 N -2.88 0.47 -0.12 3.54 3.52 -1.18 -3.69 118.95 118.61 1r21 s ARG 6 Ca 0.68 -0.33 -0.01 0.00 -0.13 0.00 0.00 55.73 55.94 1r21 s ARG 6 Cb -0.30 -0.41 -0.02 0.00 -1.56 0.00 0.00 34.95 32.66 1r21 s ARG 6 CO 0.36 0.10 -0.09 -1.17 -0.81 0.00 0.00 175.30 173.69 1r21 s LEU 7 N -0.46 2.94 -0.07 -0.88 2.96 -1.15 -3.19 118.68 118.82 1r21 s LEU 7 Ca -0.01 -0.22 0.05 0.00 -0.22 0.00 0.00 54.13 53.74 1r21 s LEU 7 Cb -0.04 -1.67 -0.01 0.00 0.50 0.00 0.00 46.19 44.97 1r21 s LEU 7 CO -0.00 0.21 -0.23 -0.69 -1.32 0.00 0.00 176.35 174.31 1r21 s VAL 8 N 0.12 2.19 -0.30 1.68 1.01 -0.91 -0.47 120.40 123.72 1r21 s VAL 8 Ca -0.04 -1.00 -0.09 0.00 0.00 0.00 0.00 61.98 60.84 1r21 s VAL 8 Cb -0.14 -1.82 -0.01 0.00 0.00 0.00 0.00 36.38 34.41 1r21 s VAL 8 CO 0.04 0.56 0.14 -0.89 0.00 0.00 0.00 175.10 174.96 1r21 s THR 9 N -0.01 4.59 -0.12 3.92 2.01 0.85 -0.77 115.64 126.11 1r21 s THR 9 Ca -0.08 -0.36 -0.29 0.00 0.31 0.00 0.00 61.69 61.27 1r21 s THR 9 Cb -0.15 -3.31 -0.01 0.00 0.01 0.00 0.00 72.50 69.04 1r21 s THR 9 CO 0.05 0.11 1.04 -0.63 -0.69 0.00 0.00 174.62 174.50 1r21 s ILE 10 N 1.62 4.70 0.05 1.82 1.01 -0.35 -2.25 121.20 127.80 1r21 s ILE 10 Ca 0.05 1.98 -0.23 0.00 0.00 0.00 0.00 60.65 62.46 1r21 s ILE 10 Cb -0.17 -4.28 -0.15 0.00 0.01 0.00 0.00 42.46 37.88 1r21 s ILE 10 CO 0.06 -0.03 1.51 0.50 0.00 0.00 0.00 174.94 176.98 1r21 h LYS 11 N 7.21 0.13 -2.91 2.79 3.64 -1.86 -3.35 116.57 122.23 1r21 h LYS 11 Ca -0.29 -0.04 -0.07 0.00 -1.27 0.00 0.00 60.65 58.98 1r21 h LYS 11 Cb 1.13 -0.02 -0.16 0.00 -0.41 0.00 0.00 32.23 32.77 1r21 h LYS 11 CO 0.88 0.35 -0.04 -0.98 -2.27 0.00 0.00 179.45 177.39 1r21 s ARG 12 N -5.16 0.97 1.76 1.90 1.70 -1.26 -4.91 118.95 113.95 1r21 s ARG 12 Ca -0.14 -0.30 0.00 0.00 -0.47 0.00 0.00 55.73 54.82 1r21 s ARG 12 Cb 0.05 0.44 0.00 0.00 -0.57 0.00 0.00 34.95 34.87 1r21 s ARG 12 CO 0.69 -0.34 0.00 -1.13 -1.08 0.00 0.00 175.30 173.44 1r21 n SER 13 N 0.48 0.00 -3.31 -2.89 3.41 -1.26 -2.62 113.62 107.43 1r21 n SER 13 Ca -0.18 0.00 -0.28 0.00 -0.26 0.00 0.00 58.87 58.15 1r21 n SER 13 Cb 0.60 0.00 -0.07 0.00 -0.26 0.00 0.00 64.21 64.48 1r21 n SER 13 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1r21 n GLY 14 N 0.00 5.06 3.34 5.00 0.00 -1.26 -4.99 105.19 112.34 1r21 n GLY 14 Ca 0.00 -2.78 -0.18 0.00 0.00 0.00 0.00 46.02 43.06 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 -3.04 1.31 -0.34 1.61 -7.23 -1.08 -5.11 120.40 106.52 1r21 s VAL 15 Ca 0.42 -2.08 -0.28 0.00 -1.81 0.00 0.00 61.98 58.23 1r21 s VAL 15 Cb 0.18 -2.24 0.02 0.00 0.56 0.00 0.00 36.38 34.90 1r21 s VAL 15 CO -0.04 -0.43 1.01 -0.62 -0.31 0.00 0.00 175.10 174.70 1r21 s ASP 16 N -3.32 6.82 0.00 4.85 -1.08 -1.26 -4.16 116.67 118.51 1r21 s ASP 16 Ca 0.26 0.85 0.00 0.00 -0.52 0.00 0.00 52.55 53.13 1r21 s ASP 16 Cb 0.04 -2.51 0.00 0.00 -1.46 0.00 0.00 42.92 38.99 1r21 s ASP 16 CO 0.08 -0.87 0.00 0.61 0.52 0.00 0.00 175.17 175.51 1r21 n GLY 17 N 4.11 3.45 3.76 2.66 0.00 -0.97 -4.77 105.19 113.41 1r21 n GLY 17 Ca 0.10 -1.91 -0.39 0.00 0.00 0.00 0.00 46.02 43.82 1r21 n GLY 17 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 1r21 s PRO 18 N 2.95 3.43 0.41 1.61 0.02 -0.95 -4.61 135.00 137.86 1r21 s PRO 18 Ca 0.00 2.31 0.08 0.00 0.02 0.00 0.00 61.00 63.41 1r21 s PRO 18 Cb 0.00 -2.46 -0.00 0.00 0.02 0.00 0.00 34.50 32.05 1r21 s PRO 18 CO 0.00 -0.99 0.48 -1.01 -0.33 0.00 0.00 177.00 175.15 1r21 s HIS 19 N -1.26 2.78 -0.35 6.54 3.76 -1.26 -0.10 115.29 125.39 1r21 s HIS 19 Ca 0.66 -0.43 0.03 0.00 -0.15 0.00 0.00 55.06 55.17 1r21 s HIS 19 Cb -0.42 -2.27 0.16 0.00 1.11 0.00 0.00 32.58 31.16 1r21 s HIS 19 CO 0.52 -0.26 0.40 0.12 -0.85 0.00 0.00 174.74 174.66 1r21 s PHE 20 N -2.40 -0.56 0.38 1.40 5.36 0.38 -4.89 117.98 117.65 1r21 s PHE 20 Ca 0.51 -0.47 -0.27 0.00 -0.96 0.00 0.00 56.93 55.74 1r21 s PHE 20 Cb -0.07 -0.31 -0.11 0.00 -0.34 0.00 0.00 43.02 42.19 1r21 s PHE 20 CO 0.31 -0.99 1.40 -2.30 -1.46 0.00 0.00 175.22 172.18 1r21 n PRO 21 N 4.56 2.39 -3.00 10.12 -0.02 -1.26 -2.92 135.00 144.86 1r21 n PRO 21 Ca 0.08 0.84 -0.44 0.00 -2.02 0.00 0.00 63.50 61.96 1r21 n PRO 21 Cb 0.47 -2.54 -0.02 0.00 -0.02 0.00 0.00 33.50 31.39 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 -1.80 5.36 0.18 2.45 1.43 -1.24 -4.74 118.68 120.31 1r21 s LEU 22 Ca 0.56 -2.35 0.23 0.00 -1.03 0.00 0.00 54.13 51.53 1r21 s LEU 22 Cb -0.50 -2.36 0.05 0.00 0.03 0.00 0.00 46.19 43.40 1r21 s LEU 22 CO 0.62 -0.91 1.08 -1.20 0.23 0.00 0.00 176.35 176.17 1r21 n SER 23 N 5.88 0.81 -4.50 2.29 7.64 -1.26 -4.85 113.62 119.63 1r21 n SER 23 Ca 0.24 0.26 -0.33 0.00 1.01 0.00 0.00 58.87 60.06 1r21 n SER 23 Cb 0.47 0.44 -0.13 0.00 -1.01 0.00 0.00 64.21 63.99 1r21 n SER 23 CO 0.00 0.00 0.00 -0.76 -3.01 0.00 0.00 175.04 171.27 1r21 s LEU 24 N -5.10 2.82 0.45 -3.43 1.43 -1.26 -5.01 118.68 108.59 1r21 s LEU 24 Ca 0.01 -0.16 0.31 0.00 -1.03 0.00 0.00 54.13 53.25 1r21 s LEU 24 Cb 0.10 -1.58 1.35 0.00 0.03 0.00 0.00 46.19 46.10 1r21 s LEU 24 CO 0.78 0.35 1.92 0.77 0.23 0.00 0.00 176.35 180.40 1r21 h SER 25 N 5.34 0.00 -3.79 2.29 4.64 -1.88 -3.40 113.55 116.75 1r21 h SER 25 Ca -0.47 0.00 -0.68 0.00 -0.47 0.00 0.00 61.79 60.17 1r21 h SER 25 Cb 1.16 0.00 -0.35 0.00 -0.31 0.00 0.00 62.40 62.90 1r21 h SER 25 CO 0.51 0.00 -0.73 0.42 -0.87 0.00 0.00 176.83 176.16 1r21 s THR 26 N -3.60 2.70 -0.29 2.95 -4.23 -1.26 0.24 115.64 112.15 1r21 s THR 26 Ca 0.01 -1.54 -0.12 0.00 -1.18 0.00 0.00 61.69 58.87 1r21 s THR 26 Cb 0.09 -2.59 -0.04 0.00 1.34 0.00 0.00 72.50 71.30 1r21 s THR 26 CO 0.45 -0.13 0.22 0.00 -0.54 0.00 0.00 174.62 174.62 1r21 s LEU 28 N 1.78 2.64 -0.07 0.00 0.20 -1.26 0.19 118.68 122.17 1r21 s LEU 28 Ca 0.08 -0.58 0.02 0.00 0.69 0.00 0.00 54.13 54.34 1r21 s LEU 28 Cb -0.16 -1.50 -0.03 0.00 -0.43 0.00 0.00 46.19 44.08 1r21 s LEU 28 CO 0.11 0.18 -0.12 -0.36 -0.29 0.00 0.00 176.35 175.87 1r21 s PHE 29 N -1.13 2.77 0.00 5.38 0.40 0.71 0.60 117.98 126.72 1r21 s PHE 29 Ca 0.17 -0.18 0.00 0.00 -0.60 0.00 0.00 56.93 56.32 1r21 s PHE 29 Cb -0.10 -1.68 0.00 0.00 0.51 0.00 0.00 43.02 41.75 1r21 s PHE 29 CO 0.09 0.17 0.00 0.41 0.70 0.00 0.00 175.22 176.59 1r21 n GLY 30 N 2.46 2.45 0.28 4.36 0.00 -1.01 -2.08 105.19 111.66 1r21 n GLY 30 Ca -0.17 -1.08 -0.04 0.00 0.00 0.00 0.00 46.02 44.73 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 -7.01 1.61 3.08 -1.56 -0.40 114.38 110.83 1r21 h ARG 31 Ca 0.00 -0.20 -0.55 0.00 0.07 0.00 0.00 59.98 59.30 1r21 h ARG 31 Cb 0.00 -0.09 0.14 0.00 0.08 0.00 0.00 29.97 30.10 1r21 h ARG 31 CO 0.00 0.76 0.62 0.41 -1.07 0.00 0.00 179.97 180.69 1r21 n GLY 32 N -0.65 0.81 0.29 0.04 0.00 -1.26 -4.64 105.19 99.79 1r21 n GLY 32 Ca 0.02 0.07 -0.08 0.00 0.00 0.00 0.00 46.02 46.03 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 1.67 1.26 0.00 -0.61 2.10 -1.95 -2.21 117.51 117.78 1r21 h ILE 33 Ca -0.51 -1.17 0.00 0.00 1.08 0.00 0.00 64.86 64.26 1r21 h ILE 33 Cb 1.30 0.91 0.00 0.00 -1.09 0.00 0.00 36.82 37.93 1r21 h ILE 33 CO 0.58 0.41 0.33 -1.84 -1.08 0.00 0.00 178.15 176.56 1r21 n GLU 34 N -4.17 0.01 -2.84 2.19 0.28 -1.26 -4.38 120.64 110.47 1r21 n GLU 34 Ca 0.02 0.27 -0.41 0.00 -0.16 0.00 0.00 57.16 56.88 1r21 n GLU 34 Cb 0.36 -1.87 -0.04 0.00 1.43 0.00 0.00 31.44 31.32 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 6.35 0.90 -3.91 0.00 3.32 -1.64 -3.27 116.42 118.18 1r21 h ASP 36 Ca -0.42 -0.11 -0.71 0.00 0.02 0.00 0.00 57.03 55.81 1r21 h ASP 36 Cb 1.21 -0.23 -0.34 0.00 0.22 0.00 0.00 39.33 40.19 1r21 h ASP 36 CO 0.74 0.78 -0.23 -0.63 -1.72 0.00 0.00 179.24 178.18 1r21 s ILE 37 N -5.52 4.12 0.09 0.35 -1.09 0.20 -4.92 121.20 114.42 1r21 s ILE 37 Ca -0.11 -3.18 -0.31 0.00 -2.23 0.00 0.00 60.65 54.82 1r21 s ILE 37 Cb 0.16 -3.62 -0.07 0.00 -1.58 0.00 0.00 42.46 37.35 1r21 s ILE 37 CO 0.81 -0.96 1.30 -0.60 -1.23 0.00 0.00 174.94 174.26 1r21 s ARG 38 N -0.43 4.37 -0.17 2.79 3.52 -1.24 -2.40 118.95 125.40 1r21 s ARG 38 Ca 0.20 1.93 0.00 0.00 -0.13 0.00 0.00 55.73 57.74 1r21 s ARG 38 Cb -0.15 -3.30 0.01 0.00 -1.56 0.00 0.00 34.95 29.95 1r21 s ARG 38 CO -0.06 -0.36 -0.17 0.42 -0.81 0.00 0.00 175.30 174.32 1r21 s ILE 39 N 1.09 2.34 -1.10 4.11 1.01 -0.16 -4.89 121.20 123.59 1r21 s ILE 39 Ca 0.62 -0.86 -0.11 0.00 0.00 0.00 0.00 60.65 60.30 1r21 s ILE 39 Cb -0.33 -1.99 0.24 0.00 0.01 0.00 0.00 42.46 40.39 1r21 s ILE 39 CO 0.30 0.52 1.16 -1.10 0.00 0.00 0.00 174.94 175.82 1r21 s GLN 40 N 1.15 4.11 -0.21 2.79 -0.21 -1.26 -3.56 119.66 122.47 1r21 s GLN 40 Ca 0.01 -2.95 -0.12 0.00 0.02 0.00 0.00 55.36 52.32 1r21 s GLN 40 Cb -0.14 -4.68 0.07 0.00 1.00 0.00 0.00 33.01 29.26 1r21 s GLN 40 CO -0.08 -1.39 0.52 -1.17 -2.12 0.00 0.00 175.29 171.06 1r21 s LEU 41 N -0.33 -0.43 0.58 2.90 2.96 -1.26 -5.04 118.68 118.05 1r21 s LEU 41 Ca 0.32 1.14 0.35 0.00 -0.22 0.00 0.00 54.13 55.72 1r21 s LEU 41 Cb -0.08 1.75 1.72 0.00 0.50 0.00 0.00 46.19 50.08 1r21 s LEU 41 CO -0.06 -0.21 2.13 1.55 -1.32 0.00 0.00 176.35 178.44 1r21 h PRO 42 N 7.09 0.00 0.00 0.98 0.13 -2.02 -2.61 132.00 135.56 1r21 h PRO 42 Ca -0.34 0.00 -0.12 0.00 -0.87 0.00 0.00 66.00 64.67 1r21 h PRO 42 Cb 1.20 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.31 1r21 h PRO 42 CO 0.24 0.05 -0.55 -0.39 -0.23 0.00 0.00 178.00 177.12 1r21 h VAL 43 N 0.00 1.34 -3.80 1.56 -1.51 -1.99 -3.45 116.25 108.40 1r21 h VAL 43 Ca -0.00 -1.93 -0.49 0.00 -1.23 0.00 0.00 66.70 63.05 1r21 h VAL 43 Cb 0.30 2.06 0.04 0.00 -2.13 0.00 0.00 31.29 31.56 1r21 h VAL 43 CO 0.01 0.54 0.20 -0.69 -1.23 0.00 0.00 177.57 176.40 1r21 s VAL 44 N -3.68 4.68 0.29 7.19 1.01 -0.99 -5.00 120.40 123.91 1r21 s VAL 44 Ca -0.01 0.36 0.04 0.00 0.00 0.00 0.00 61.98 62.36 1r21 s VAL 44 Cb 0.13 -3.81 -0.03 0.00 0.00 0.00 0.00 36.38 32.67 1r21 s VAL 44 CO 0.75 -0.88 0.44 -0.55 0.00 0.00 0.00 175.10 174.86 1r21 s SER 45 N -4.15 6.24 0.23 3.32 0.15 -1.26 -4.78 113.70 113.44 1r21 s SER 45 Ca 0.50 0.15 -0.07 0.00 0.70 0.00 0.00 55.95 57.23 1r21 s SER 45 Cb -0.11 -1.81 0.21 0.00 -1.71 0.00 0.00 66.02 62.60 1r21 s SER 45 CO 0.47 -0.21 1.82 0.11 1.20 0.00 0.00 173.24 176.64 1r21 h LYS 46 N 0.98 1.21 -2.55 5.44 1.57 -1.91 -2.92 116.57 118.39 1r21 h LYS 46 Ca -0.50 -0.18 -0.60 0.00 -1.87 0.00 0.00 60.65 57.49 1r21 h LYS 46 Cb 1.23 -0.22 -0.42 0.00 0.08 0.00 0.00 32.23 32.91 1r21 h LYS 46 CO 0.60 0.93 -0.64 1.04 -0.57 0.00 0.00 179.45 180.80 1r21 n GLN 47 N -4.30 1.98 0.02 3.15 3.00 -1.26 -3.96 117.38 116.00 1r21 n GLN 47 Ca 0.08 -4.41 -0.01 0.00 -0.01 0.00 0.00 57.00 52.65 1r21 n GLN 47 Cb 0.14 -2.16 -0.01 0.00 0.00 0.00 0.00 30.24 28.22 1r21 n GLN 47 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.06 178.31 1r21 h HIS 48 N 4.74 -0.08 -3.39 1.08 2.76 -1.42 -3.39 115.15 115.45 1r21 h HIS 48 Ca 0.17 -0.00 -0.04 0.00 -2.20 0.00 0.00 60.37 58.30 1r21 h HIS 48 Cb 0.73 0.02 -0.06 0.00 1.55 0.00 0.00 27.41 29.66 1r21 h HIS 48 CO 0.65 -0.05 0.05 0.00 -1.30 0.00 0.00 177.93 177.29 1r21 s LYS 50 N -3.49 0.66 -0.42 0.00 -2.85 -1.19 -0.21 119.74 112.25 1r21 s LYS 50 Ca 0.19 0.80 -0.15 0.00 -1.00 0.00 0.00 55.97 55.81 1r21 s LYS 50 Cb -0.03 0.31 0.03 0.00 -2.06 0.00 0.00 37.83 36.08 1r21 s LYS 50 CO 0.11 -0.08 0.31 0.42 0.10 0.00 0.00 175.35 176.20 1r21 s ILE 51 N 0.36 5.26 -0.23 3.79 1.01 0.51 0.11 121.20 132.00 1r21 s ILE 51 Ca -0.00 -0.70 -0.23 0.00 0.00 0.00 0.00 60.65 59.71 1r21 s ILE 51 Cb -0.04 -3.95 -0.01 0.00 0.01 0.00 0.00 42.46 38.47 1r21 s ILE 51 CO 0.00 -0.34 0.77 -1.61 0.00 0.00 0.00 174.94 173.76 1r21 s GLU 52 N 1.68 4.18 -0.15 2.79 2.02 0.77 -0.38 118.70 129.60 1r21 s GLU 52 Ca 0.05 0.84 -0.22 0.00 0.02 0.00 0.00 54.97 55.66 1r21 s GLU 52 Cb -0.20 -3.63 -0.03 0.00 0.10 0.00 0.00 34.13 30.38 1r21 s GLU 52 CO 0.10 -0.45 0.66 0.42 0.02 0.00 0.00 175.26 176.01 1r21 s ILE 53 N 2.59 5.03 0.52 -1.63 1.09 0.67 0.57 121.20 130.04 1r21 s ILE 53 Ca 0.33 1.28 0.06 0.00 -1.10 0.00 0.00 60.65 61.22 1r21 s ILE 53 Cb -0.16 -3.98 0.02 0.00 -1.06 0.00 0.00 42.46 37.29 1r21 s ILE 53 CO 0.08 0.16 0.36 -1.00 -0.10 0.00 0.00 174.94 174.45 1r21 s HIS 54 N 1.52 1.79 0.32 3.97 3.76 0.61 -4.72 115.29 122.55 1r21 s HIS 54 Ca 0.32 -0.80 0.06 0.00 -0.15 0.00 0.00 55.06 54.48 1r21 s HIS 54 Cb -0.16 -1.92 0.88 0.00 1.11 0.00 0.00 32.58 32.48 1r21 s HIS 54 CO 0.13 -0.37 1.57 0.93 -0.85 0.00 0.00 174.74 176.15 1r21 h GLU 55 N 0.85 0.01 0.00 1.40 5.08 -2.00 -3.09 114.58 116.83 1r21 h GLU 55 Ca -0.38 -0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 57.95 1r21 h GLU 55 Cb 1.30 -0.00 -0.05 0.00 0.50 0.00 0.00 28.75 30.49 1r21 h GLU 55 CO 0.59 0.00 -0.43 0.00 -1.00 0.00 0.00 179.01 178.18 1r21 n GLN 56 N -5.45 0.00 -3.89 2.33 10.64 -1.26 -5.10 117.38 114.65 1r21 n GLN 56 Ca 0.26 -0.87 -0.11 0.00 -1.83 0.00 0.00 57.00 54.46 1r21 n GLN 56 Cb 0.87 -0.26 -0.11 0.00 -0.86 0.00 0.00 30.24 29.88 1r21 n GLN 56 CO 0.00 0.00 0.00 -1.21 -1.83 0.00 0.00 177.06 174.02 1r21 s GLU 57 N 0.00 0.38 -0.16 2.61 2.02 -1.17 -5.11 118.70 117.27 1r21 s GLU 57 Ca 0.04 -0.37 -0.02 0.00 0.02 0.00 0.00 54.97 54.65 1r21 s GLU 57 Cb 0.05 0.16 -0.01 0.00 0.10 0.00 0.00 34.13 34.42 1r21 s GLU 57 CO -0.02 -0.08 -0.08 0.00 0.02 0.00 0.00 175.26 175.09 1r21 s ALA 58 N -1.18 2.76 -0.10 5.21 0.00 -1.26 0.23 121.76 127.42 1r21 s ALA 58 Ca -0.13 -0.96 0.04 0.00 0.00 0.00 0.00 51.96 50.91 1r21 s ALA 58 Cb -0.07 -1.44 -0.00 0.00 0.00 0.00 0.00 23.12 21.61 1r21 s ALA 58 CO 0.01 0.03 -0.24 0.42 0.00 0.00 0.00 175.76 175.97 1r21 s ILE 59 N 0.71 2.06 0.05 0.00 -1.09 0.19 -3.01 121.20 120.10 1r21 s ILE 59 Ca -0.04 -1.02 -0.17 0.00 -2.23 0.00 0.00 60.65 57.19 1r21 s ILE 59 Cb -0.15 -1.78 -0.06 0.00 -1.58 0.00 0.00 42.46 38.89 1r21 s ILE 59 CO 0.02 0.56 0.50 -0.22 -1.23 0.00 0.00 174.94 174.57 1r21 s LEU 60 N 0.31 4.50 -0.48 2.97 2.96 -0.92 0.27 118.68 128.29 1r21 s LEU 60 Ca -0.18 1.13 0.05 0.00 -0.22 0.00 0.00 54.13 54.91 1r21 s LEU 60 Cb -0.18 -2.79 0.18 0.00 0.50 0.00 0.00 46.19 43.91 1r21 s LEU 60 CO 0.09 0.29 0.41 1.41 -1.32 0.00 0.00 176.35 177.22 1r21 n HIS 61 N 1.71 0.13 -1.89 5.38 8.25 0.12 -2.39 115.22 126.52 1r21 n HIS 61 Ca -0.12 -3.56 -0.41 0.00 -0.26 0.00 0.00 57.72 53.37 1r21 n HIS 61 Cb 0.51 -0.01 -0.02 0.00 1.12 0.00 0.00 29.99 31.59 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 -0.49 6.50 -0.16 0.41 3.84 -1.26 -3.16 114.94 120.62 1r21 s ASN 62 Ca 0.32 2.84 0.09 0.00 0.21 0.00 0.00 52.86 56.32 1r21 s ASN 62 Cb 0.04 -2.64 -0.16 0.00 -0.55 0.00 0.00 41.25 37.95 1r21 s ASN 62 CO -0.18 -0.81 -0.03 0.49 -2.79 0.00 0.00 177.10 173.79 1r21 n PHE 63 N 1.96 0.00 -2.08 0.43 3.72 0.18 -4.72 117.46 116.95 1r21 n PHE 63 Ca 0.06 0.00 -0.40 0.00 -0.05 0.00 0.00 57.45 57.06 1r21 n PHE 63 Cb 0.39 -0.71 -0.02 0.00 -0.94 0.00 0.00 39.48 38.21 1r21 n PHE 63 CO 0.00 0.00 0.00 -1.12 -0.05 0.00 0.00 176.76 175.59 1r21 s SER 64 N -5.12 6.62 -0.12 4.37 0.01 -0.83 -4.96 113.70 113.68 1r21 s SER 64 Ca -0.13 2.70 -0.08 0.00 1.31 0.00 0.00 55.95 59.75 1r21 s SER 64 Cb 0.05 -2.65 -0.05 0.00 0.21 0.00 0.00 66.02 63.58 1r21 s SER 64 CO 0.53 -0.64 -0.19 -1.54 0.41 0.00 0.00 173.24 171.80 1r21 n SER 65 N 0.59 1.25 -0.12 2.44 3.41 -1.26 -4.16 113.62 115.78 1r21 n SER 65 Ca 0.01 0.21 -0.09 0.00 -0.26 0.00 0.00 58.87 58.73 1r21 n SER 65 Cb 0.42 -0.49 -0.01 0.00 -0.26 0.00 0.00 64.21 63.87 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 -0.55 1.18 -2.99 6.66 2.02 -2.01 -3.32 112.91 113.91 1r21 h THR 66 Ca -0.25 -0.55 -0.62 0.00 0.77 0.00 0.00 66.41 65.76 1r21 h THR 66 Cb 1.06 0.88 -0.42 0.00 -1.74 0.00 0.00 68.15 67.94 1r21 h THR 66 CO -0.15 0.20 -0.55 0.59 0.37 0.00 0.00 175.52 175.97 1r21 n ASN 67 N -4.70 3.18 -4.79 4.18 3.02 -1.26 -5.09 115.26 109.80 1r21 n ASN 67 Ca -0.01 -3.24 -0.36 0.00 -0.03 0.00 0.00 54.58 50.94 1r21 n ASN 67 Cb 0.13 -0.76 -0.04 0.00 -0.61 0.00 0.00 39.78 38.50 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 -1.60 4.06 0.89 3.52 0.04 -1.25 -4.68 135.00 135.97 1r21 s PRO 68 Ca 0.27 1.47 -0.10 0.00 0.04 0.00 0.00 61.00 62.67 1r21 s PRO 68 Cb -0.02 -2.41 0.13 0.00 0.04 0.00 0.00 34.50 32.25 1r21 s PRO 68 CO -0.15 -0.23 1.12 0.99 0.04 0.00 0.00 177.00 178.77 1r21 s THR 69 N -1.76 2.41 0.07 1.26 2.01 -1.26 -4.75 115.64 113.61 1r21 s THR 69 Ca 0.61 0.13 0.05 0.00 0.31 0.00 0.00 61.69 62.79 1r21 s THR 69 Cb -0.20 -2.30 -0.03 0.00 0.01 0.00 0.00 72.50 69.98 1r21 s THR 69 CO 0.25 -0.17 -0.15 -1.10 -0.69 0.00 0.00 174.62 172.76 1r21 s GLN 70 N -4.72 0.87 -0.09 4.92 -0.21 0.31 -2.37 119.66 118.38 1r21 s GLN 70 Ca 0.65 -0.92 0.02 0.00 0.02 0.00 0.00 55.36 55.13 1r21 s GLN 70 Cb -0.21 -0.90 0.01 0.00 1.00 0.00 0.00 33.01 32.91 1r21 s GLN 70 CO 0.58 0.21 -0.15 0.08 -2.12 0.00 0.00 175.29 173.89 1r21 s VAL 71 N -1.16 1.39 -0.75 1.09 1.01 0.71 0.11 120.40 122.81 1r21 s VAL 71 Ca -0.00 -0.60 -0.03 0.00 0.00 0.00 0.00 61.98 61.35 1r21 s VAL 71 Cb -0.09 -1.26 0.02 0.00 0.00 0.00 0.00 36.38 35.05 1r21 s VAL 71 CO 0.02 0.41 0.11 0.59 0.00 0.00 0.00 175.10 176.23 1r21 n ASN 72 N 3.98 -2.75 0.00 3.32 3.02 0.33 0.17 115.26 123.34 1r21 n ASN 72 Ca -0.20 0.15 0.00 0.00 -0.03 0.00 0.00 54.58 54.49 1r21 n ASN 72 Cb 0.52 -2.38 0.00 0.00 -0.61 0.00 0.00 39.78 37.31 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 -0.77 0.55 3.39 7.41 0.00 -1.26 -5.05 105.19 109.46 1r21 n GLY 73 Ca -0.06 -0.47 -0.33 0.00 0.00 0.00 0.00 46.02 45.16 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 -2.43 3.81 0.47 1.61 0.15 0.45 -5.10 113.70 112.66 1r21 s SER 74 Ca 0.00 -0.32 -0.23 0.00 0.70 0.00 0.00 55.95 56.10 1r21 s SER 74 Cb 0.00 -1.18 -0.07 0.00 -1.71 0.00 0.00 66.02 63.06 1r21 s SER 74 CO 0.00 0.25 1.24 -0.69 1.20 0.00 0.00 173.24 175.23 1r21 s VAL 75 N -0.15 2.76 -0.29 4.45 1.01 -1.26 -0.21 120.40 126.72 1r21 s VAL 75 Ca -0.02 0.59 -0.05 0.00 0.00 0.00 0.00 61.98 62.50 1r21 s VAL 75 Cb -0.14 -3.31 0.02 0.00 0.00 0.00 0.00 36.38 32.95 1r21 s VAL 75 CO 0.04 0.01 0.05 -0.63 0.00 0.00 0.00 175.10 174.57 1r21 s ILE 76 N -1.43 3.66 -0.12 2.22 1.01 -1.00 -4.84 121.20 120.70 1r21 s ILE 76 Ca 0.64 -0.85 0.17 0.00 0.00 0.00 0.00 60.65 60.62 1r21 s ILE 76 Cb -0.33 -2.92 -0.22 0.00 0.01 0.00 0.00 42.46 39.00 1r21 s ILE 76 CO 0.41 0.07 0.50 -0.67 0.00 0.00 0.00 174.94 175.24 1r21 n ASP 77 N 4.81 0.45 -3.89 3.58 2.03 -1.26 -4.56 116.55 117.71 1r21 n ASP 77 Ca -0.15 0.20 -0.11 0.00 0.52 0.00 0.00 54.79 55.26 1r21 n ASP 77 Cb 0.47 0.67 -0.06 0.00 -0.72 0.00 0.00 41.12 41.48 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 -2.81 1.53 0.33 -0.67 2.02 -1.26 -5.05 118.70 112.80 1r21 s GLU 78 Ca -0.06 -1.46 -0.28 0.00 0.02 0.00 0.00 54.97 53.18 1r21 s GLU 78 Cb 0.08 0.41 -0.12 0.00 0.10 0.00 0.00 34.13 34.60 1r21 s GLU 78 CO 0.83 -0.61 1.32 -2.30 0.02 0.00 0.00 175.26 174.52 1r21 n PRO 79 N -0.39 2.16 -4.21 0.39 -0.02 -1.26 -4.74 135.00 126.93 1r21 n PRO 79 Ca -0.00 0.76 -0.12 0.00 -2.02 0.00 0.00 63.50 62.12 1r21 n PRO 79 Cb 0.63 -2.36 -0.10 0.00 -0.02 0.00 0.00 33.50 31.65 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 -0.98 0.78 0.07 -1.45 -7.23 -1.01 -5.00 120.40 105.59 1r21 s VAL 80 Ca 0.57 -1.97 -0.21 0.00 -1.81 0.00 0.00 61.98 58.55 1r21 s VAL 80 Cb -0.57 -1.84 -0.07 0.00 0.56 0.00 0.00 36.38 34.46 1r21 s VAL 80 CO 0.61 -0.73 0.63 -0.60 -0.31 0.00 0.00 175.10 174.70 1r21 s ARG 81 N -3.84 4.32 -0.13 4.82 3.52 -1.26 -2.17 118.95 124.22 1r21 s ARG 81 Ca 0.16 0.85 -0.05 0.00 -0.13 0.00 0.00 55.73 56.56 1r21 s ARG 81 Cb 0.05 -3.27 -0.04 0.00 -1.56 0.00 0.00 34.95 30.13 1r21 s ARG 81 CO -0.01 0.55 0.06 -0.51 -0.81 0.00 0.00 175.30 174.57 1r21 s LEU 82 N -0.86 3.87 0.49 -0.88 1.02 -1.16 -4.97 118.68 116.18 1r21 s LEU 82 Ca 0.31 0.21 0.05 0.00 0.02 0.00 0.00 54.13 54.72 1r21 s LEU 82 Cb -0.20 -1.93 0.02 0.00 0.02 0.00 0.00 46.19 44.10 1r21 s LEU 82 CO 0.20 0.32 0.67 -1.59 0.02 0.00 0.00 176.35 175.98 1r21 s LYS 83 N -0.53 2.68 0.16 1.70 -2.85 -1.26 -4.63 119.74 115.02 1r21 s LYS 83 Ca 0.10 -1.01 -0.31 0.00 -1.00 0.00 0.00 55.97 53.76 1r21 s LYS 83 Cb -0.12 -2.62 -0.09 0.00 -2.06 0.00 0.00 37.83 32.94 1r21 s LYS 83 CO 0.02 -0.50 1.39 -1.58 0.10 0.00 0.00 175.35 174.78 1r21 s HIS 84 N -2.56 3.21 0.00 1.78 5.65 -1.26 -2.18 115.29 119.92 1r21 s HIS 84 Ca 0.56 1.01 0.00 0.00 0.25 0.00 0.00 55.06 56.88 1r21 s HIS 84 Cb -0.10 -3.70 0.00 0.00 -1.18 0.00 0.00 32.58 27.60 1r21 s HIS 84 CO 0.36 -2.36 0.00 0.41 -0.65 0.00 0.00 174.74 172.50 1r21 n GLY 85 N 3.04 0.49 3.79 1.59 0.00 -0.71 -5.02 105.19 108.36 1r21 n GLY 85 Ca 0.10 -0.78 -0.34 0.00 0.00 0.00 0.00 46.02 44.99 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 -2.71 6.31 -0.11 1.61 2.15 -0.93 -4.88 116.67 118.12 1r21 s ASP 86 Ca 0.00 1.98 0.02 0.00 0.43 0.00 0.00 52.55 54.98 1r21 s ASP 86 Cb 0.00 -2.57 -0.01 0.00 -0.30 0.00 0.00 42.92 40.04 1r21 s ASP 86 CO 0.00 -0.80 -0.16 -0.69 -0.17 0.00 0.00 175.17 173.34 1r21 s VAL 87 N -1.91 2.80 -0.08 1.11 1.01 -1.26 -1.56 120.40 120.51 1r21 s VAL 87 Ca 0.67 -0.76 0.04 0.00 0.00 0.00 0.00 61.98 61.93 1r21 s VAL 87 Cb -0.18 -2.14 -0.01 0.00 0.00 0.00 0.00 36.38 34.05 1r21 s VAL 87 CO 0.22 0.54 -0.22 -0.63 0.00 0.00 0.00 175.10 175.01 1r21 s ILE 88 N 0.18 2.31 -0.07 2.22 1.01 0.90 -0.51 121.20 127.23 1r21 s ILE 88 Ca -0.09 -0.96 0.02 0.00 0.00 0.00 0.00 60.65 59.61 1r21 s ILE 88 Cb -0.15 -1.87 0.02 0.00 0.01 0.00 0.00 42.46 40.46 1r21 s ILE 88 CO 0.06 0.56 -0.10 -0.89 0.00 0.00 0.00 174.94 174.56 1r21 s THR 89 N -0.04 1.02 0.00 2.92 2.01 0.31 0.19 115.64 122.04 1r21 s THR 89 Ca -0.06 -0.40 0.00 0.00 0.31 0.00 0.00 61.69 61.54 1r21 s THR 89 Cb -0.15 -0.95 0.00 0.00 0.01 0.00 0.00 72.50 71.41 1r21 s THR 89 CO 0.05 0.33 0.00 -0.38 -0.69 0.00 0.00 174.62 173.93 1r21 n ILE 90 N 3.96 0.00 -0.15 1.82 5.41 -0.09 0.11 119.36 130.42 1r21 n ILE 90 Ca -0.22 0.00 -0.09 0.00 1.00 0.00 0.00 62.75 63.44 1r21 n ILE 90 Cb 0.51 0.00 0.00 0.00 -0.71 0.00 0.00 39.64 39.45 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 1.20 0.00 1.39 2.04 -1.90 -3.39 117.51 116.85 1r21 h ILE 91 Ca 0.00 -0.60 0.00 0.00 1.00 0.00 0.00 64.86 65.26 1r21 h ILE 91 Cb 0.00 0.76 0.00 0.00 -0.74 0.00 0.00 36.82 36.84 1r21 h ILE 91 CO 0.00 0.22 -0.23 -0.90 0.00 0.00 0.00 178.15 177.24 1r21 n ASP 92 N -4.62 0.00 -4.35 1.72 5.75 -1.26 -5.11 116.55 108.68 1r21 n ASP 92 Ca 0.01 -1.47 -0.23 0.00 -0.01 0.00 0.00 54.79 53.09 1r21 n ASP 92 Cb 0.14 -0.09 -0.11 0.00 -1.03 0.00 0.00 41.12 40.02 1r21 n ASP 92 CO 0.00 0.00 0.00 -0.13 -0.11 0.00 0.00 177.20 176.96 1r21 s ARG 93 N 0.00 1.33 -0.07 0.11 0.52 -1.26 -5.10 118.95 114.48 1r21 s ARG 93 Ca 0.00 -1.42 0.04 0.00 -0.52 0.00 0.00 55.73 53.83 1r21 s ARG 93 Cb 0.00 -1.48 0.00 0.00 0.52 0.00 0.00 34.95 34.00 1r21 s ARG 93 CO 0.00 0.31 -0.17 -1.54 0.02 0.00 0.00 175.30 173.92 1r21 s SER 94 N -2.60 2.29 0.04 0.23 1.04 -1.26 -0.91 113.70 112.53 1r21 s SER 94 Ca 0.16 -0.39 0.05 0.00 0.48 0.00 0.00 55.95 56.25 1r21 s SER 94 Cb -0.07 -0.91 -0.02 0.00 0.10 0.00 0.00 66.02 65.13 1r21 s SER 94 CO 0.07 0.11 -0.14 -0.36 0.98 0.00 0.00 173.24 173.91 1r21 s PHE 95 N 0.35 1.23 -0.04 5.02 0.40 0.50 -1.21 117.98 124.22 1r21 s PHE 95 Ca -0.12 -0.35 0.01 0.00 -0.60 0.00 0.00 56.93 55.87 1r21 s PHE 95 Cb -0.15 -0.73 0.02 0.00 0.51 0.00 0.00 43.02 42.67 1r21 s PHE 95 CO 0.05 0.03 -0.05 -0.98 0.70 0.00 0.00 175.22 174.97 1r21 s ARG 96 N -1.10 0.78 -0.22 0.44 1.70 0.05 0.31 118.95 120.91 1r21 s ARG 96 Ca 0.02 -0.11 -0.11 0.00 -0.47 0.00 0.00 55.73 55.05 1r21 s ARG 96 Cb -0.08 -0.79 -0.05 0.00 -0.57 0.00 0.00 34.95 33.47 1r21 s ARG 96 CO 0.01 -0.06 0.18 -0.47 -1.08 0.00 0.00 175.30 173.88 1r21 s TYR 97 N 0.79 3.37 -0.05 5.89 5.04 -0.60 -2.14 117.35 129.65 1r21 s TYR 97 Ca -0.11 0.32 -0.03 0.00 -2.44 0.00 0.00 57.07 54.81 1r21 s TYR 97 Cb -0.13 -2.25 0.02 0.00 0.35 0.00 0.00 41.96 39.94 1r21 s TYR 97 CO 0.00 0.16 0.11 -1.83 -1.34 0.00 0.00 175.55 172.65 1r21 s GLU 98 N 0.77 0.10 -0.30 4.97 -1.05 -1.19 -1.74 118.70 120.25 1r21 s GLU 98 Ca 0.09 0.22 0.03 0.00 -0.15 0.00 0.00 54.97 55.16 1r21 s GLU 98 Cb -0.13 -0.05 0.08 0.00 -0.44 0.00 0.00 34.13 33.60 1r21 s GLU 98 CO 0.02 -0.08 -0.03 1.21 0.95 0.00 0.00 175.26 177.34 1r21 s ASN 99 N 0.51 4.63 0.00 0.83 2.47 -1.26 -3.08 114.94 119.05 1r21 s ASN 99 Ca -0.04 -1.73 0.27 0.00 0.42 0.00 0.00 52.86 51.78 1r21 s ASN 99 Cb -0.05 -1.60 0.94 0.00 -1.45 0.00 0.00 41.25 39.08 1r21 s ASN 99 CO -0.02 -0.29 1.68 -0.62 -3.72 0.00 0.00 177.10 174.14