#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1r21 n TRP 2 N 0.00 -2.63 -1.76 2.03 7.02 -1.26 -5.14 117.44 115.70 1r21 n TRP 2 Ca 0.00 -2.19 -0.40 0.00 -1.02 0.00 0.00 57.50 53.89 1r21 n TRP 2 Cb 0.00 1.09 0.02 0.00 -2.42 0.00 0.00 31.31 30.00 1r21 n TRP 2 CO 0.00 0.00 0.00 -2.30 -2.02 0.00 0.00 177.69 173.37 1r21 n PRO 3 N 1.65 2.23 -3.92 -0.99 -0.02 -1.26 -5.03 135.00 127.66 1r21 n PRO 3 Ca 0.12 0.80 -0.09 0.00 -2.02 0.00 0.00 63.50 62.31 1r21 n PRO 3 Cb 0.60 -2.63 -0.08 0.00 -0.02 0.00 0.00 33.50 31.37 1r21 n PRO 3 CO 0.00 0.00 0.00 -0.08 1.98 0.00 0.00 175.50 177.40 1r21 s THR 4 N -1.20 0.14 0.29 3.45 -1.32 -1.25 -5.00 115.64 110.75 1r21 s THR 4 Ca 0.62 -1.35 -0.29 0.00 -1.21 0.00 0.00 61.69 59.46 1r21 s THR 4 Cb -0.45 -1.49 -0.10 0.00 -1.51 0.00 0.00 72.50 68.95 1r21 s THR 4 CO 0.57 -0.63 1.29 -0.13 -2.21 0.00 0.00 174.62 173.51 1r21 s ARG 5 N -3.90 4.39 0.03 7.08 0.52 -1.26 -4.33 118.95 121.48 1r21 s ARG 5 Ca 0.08 2.14 0.01 0.00 -0.52 0.00 0.00 55.73 57.45 1r21 s ARG 5 Cb 0.05 -3.11 -0.02 0.00 0.52 0.00 0.00 34.95 32.39 1r21 s ARG 5 CO -0.08 -0.17 -0.06 1.03 0.02 0.00 0.00 175.30 176.04 1r21 s ARG 6 N -1.31 0.45 -0.13 3.54 0.52 -1.01 -3.50 118.95 117.51 1r21 s ARG 6 Ca 0.51 -0.70 -0.01 0.00 -0.52 0.00 0.00 55.73 55.01 1r21 s ARG 6 Cb -0.38 -0.16 -0.02 0.00 0.52 0.00 0.00 34.95 34.91 1r21 s ARG 6 CO 0.48 0.02 -0.12 -0.51 0.02 0.00 0.00 175.30 175.19 1r21 s LEU 7 N -1.52 2.80 -0.10 2.53 1.43 -0.38 -3.14 118.68 120.30 1r21 s LEU 7 Ca -0.12 -0.29 0.01 0.00 -1.03 0.00 0.00 54.13 52.70 1r21 s LEU 7 Cb -0.10 -1.64 -0.02 0.00 0.03 0.00 0.00 46.19 44.47 1r21 s LEU 7 CO -0.00 0.17 -0.13 -0.69 0.23 0.00 0.00 176.35 175.93 1r21 s VAL 8 N 0.32 3.12 -0.42 -1.59 1.01 -0.94 0.11 120.40 122.01 1r21 s VAL 8 Ca -0.09 -0.66 -0.16 0.00 0.00 0.00 0.00 61.98 61.07 1r21 s VAL 8 Cb -0.16 -2.29 0.03 0.00 0.00 0.00 0.00 36.38 33.96 1r21 s VAL 8 CO 0.05 0.55 0.38 -0.89 0.00 0.00 0.00 175.10 175.19 1r21 s THR 9 N -0.03 5.17 0.07 3.92 2.01 -1.20 0.87 115.64 126.44 1r21 s THR 9 Ca -0.03 -0.54 -0.31 0.00 0.31 0.00 0.00 61.69 61.12 1r21 s THR 9 Cb -0.14 -4.00 -0.07 0.00 0.01 0.00 0.00 72.50 68.30 1r21 s THR 9 CO 0.04 -0.39 1.37 -0.63 -0.69 0.00 0.00 174.62 174.31 1r21 s ILE 10 N 1.91 3.55 0.17 1.82 1.01 -0.91 -3.62 121.20 125.13 1r21 s ILE 10 Ca 0.08 1.06 0.11 0.00 0.00 0.00 0.00 60.65 61.91 1r21 s ILE 10 Cb -0.18 -3.68 -0.04 0.00 0.01 0.00 0.00 42.46 38.56 1r21 s ILE 10 CO 0.11 0.05 -0.25 -0.54 0.00 0.00 0.00 174.94 174.32 1r21 s LYS 11 N 1.57 1.47 -1.00 2.79 1.02 -1.26 -4.17 119.74 120.15 1r21 s LYS 11 Ca 0.64 -1.46 0.00 0.00 0.02 0.00 0.00 55.97 55.17 1r21 s LYS 11 Cb -0.34 -1.85 0.00 0.00 -0.52 0.00 0.00 37.83 35.12 1r21 s LYS 11 CO 0.29 0.41 0.00 0.54 -0.92 0.00 0.00 175.35 175.67 1r21 n ARG 12 N 0.51 -1.86 -3.15 1.68 1.74 -1.26 -1.96 116.66 112.36 1r21 n ARG 12 Ca -0.15 0.56 -0.20 0.00 -0.77 0.00 0.00 57.85 57.29 1r21 n ARG 12 Cb 0.55 -4.98 -0.04 0.00 -1.02 0.00 0.00 32.46 26.97 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 -1.09 -1.15 0.00 0.55 2.88 -1.26 -4.61 113.62 108.93 1r21 n SER 13 Ca -0.12 -0.45 0.00 0.00 -1.33 0.00 0.00 58.87 56.97 1r21 n SER 13 Cb 0.49 -1.05 0.00 0.00 -0.75 0.00 0.00 64.21 62.90 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 -0.72 2.02 3.76 0.46 0.00 -0.83 -5.11 105.19 104.78 1r21 n GLY 14 Ca 0.06 -0.31 -0.40 0.00 0.00 0.00 0.00 46.02 45.38 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 1.08 3.35 0.33 1.61 1.01 -1.26 -4.91 120.40 121.61 1r21 s VAL 15 Ca 0.00 1.29 -0.29 0.00 0.00 0.00 0.00 61.98 62.98 1r21 s VAL 15 Cb 0.00 -3.79 -0.11 0.00 0.00 0.00 0.00 36.38 32.48 1r21 s VAL 15 CO 0.00 0.25 1.42 -1.81 0.00 0.00 0.00 175.10 174.97 1r21 s ASP 16 N -0.93 6.56 0.00 3.32 1.01 -1.26 -4.08 116.67 121.28 1r21 s ASP 16 Ca 0.48 2.84 0.00 0.00 0.71 0.00 0.00 52.55 56.58 1r21 s ASP 16 Cb -0.32 -2.65 0.00 0.00 1.01 0.00 0.00 42.92 40.96 1r21 s ASP 16 CO 0.41 -0.72 0.00 0.61 0.21 0.00 0.00 175.17 175.68 1r21 n GLY 17 N 1.10 2.18 3.74 0.21 0.00 -1.24 -4.92 105.19 106.26 1r21 n GLY 17 Ca 0.03 -2.08 -0.38 0.00 0.00 0.00 0.00 46.02 43.58 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 -0.36 1.63 -2.84 1.61 -0.02 -1.26 -4.73 135.00 129.03 1r21 n PRO 18 Ca 0.00 0.60 -0.20 0.00 -2.02 0.00 0.00 63.50 61.88 1r21 n PRO 18 Cb 0.00 -2.55 0.05 0.00 -0.02 0.00 0.00 33.50 30.98 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 -1.30 2.11 -0.08 6.00 3.76 -1.26 -3.25 115.29 121.27 1r21 s HIS 19 Ca 0.72 -0.39 -0.01 0.00 -0.15 0.00 0.00 55.06 55.24 1r21 s HIS 19 Cb -0.42 -2.55 0.03 0.00 1.11 0.00 0.00 32.58 30.75 1r21 s HIS 19 CO 0.49 -1.04 -0.02 0.12 -0.85 0.00 0.00 174.74 173.44 1r21 s PHE 20 N -2.72 0.85 0.54 1.40 5.36 0.30 -4.92 117.98 118.79 1r21 s PHE 20 Ca 0.60 -0.29 -0.18 0.00 -0.96 0.00 0.00 56.93 56.09 1r21 s PHE 20 Cb -0.08 -0.89 -0.06 0.00 -0.34 0.00 0.00 43.02 41.65 1r21 s PHE 20 CO 0.39 -0.36 1.06 -1.25 -1.46 0.00 0.00 175.22 173.59 1r21 s PRO 21 N 1.84 3.55 -0.22 10.12 0.04 -1.26 -1.25 135.00 147.82 1r21 s PRO 21 Ca 0.04 1.33 -0.05 0.00 0.04 0.00 0.00 61.00 62.36 1r21 s PRO 21 Cb -0.12 -2.06 -0.02 0.00 0.04 0.00 0.00 34.50 32.34 1r21 s PRO 21 CO -0.06 -0.64 -0.01 -1.17 0.04 0.00 0.00 177.00 175.17 1r21 s LEU 22 N -3.93 3.14 0.00 -3.56 2.96 -1.23 -4.87 118.68 111.19 1r21 s LEU 22 Ca 0.66 -0.28 0.00 0.00 -0.22 0.00 0.00 54.13 54.30 1r21 s LEU 22 Cb -0.17 -1.81 0.00 0.00 0.50 0.00 0.00 46.19 44.71 1r21 s LEU 22 CO 0.28 0.01 0.00 -1.54 -1.32 0.00 0.00 176.35 173.78 1r21 n SER 23 N 4.57 1.34 -4.76 3.68 3.41 -1.26 -4.86 113.62 115.75 1r21 n SER 23 Ca -0.17 0.00 -0.39 0.00 -0.26 0.00 0.00 58.87 58.04 1r21 n SER 23 Cb 0.51 0.00 -0.06 0.00 -0.26 0.00 0.00 64.21 64.40 1r21 n SER 23 CO 0.00 0.00 0.00 -0.76 -0.16 0.00 0.00 175.04 174.12 1r21 s LEU 24 N -4.42 4.60 0.59 1.04 2.01 -1.26 -4.94 118.68 116.30 1r21 s LEU 24 Ca 0.00 1.92 0.37 0.00 0.01 0.00 0.00 54.13 56.43 1r21 s LEU 24 Cb 0.00 -3.67 1.72 0.00 0.01 0.00 0.00 46.19 44.26 1r21 s LEU 24 CO 0.00 0.12 2.12 0.77 1.01 0.00 0.00 176.35 180.37 1r21 h SER 25 N 3.99 0.00 -3.45 2.29 4.64 -1.96 -3.40 113.55 115.66 1r21 h SER 25 Ca -0.45 0.00 -0.66 0.00 -0.47 0.00 0.00 61.79 60.20 1r21 h SER 25 Cb 1.20 0.00 -0.36 0.00 -0.31 0.00 0.00 62.40 62.93 1r21 h SER 25 CO 0.67 0.01 -0.83 0.42 -0.87 0.00 0.00 176.83 176.24 1r21 s THR 26 N -3.86 2.05 -0.25 2.95 -4.23 -1.26 -2.32 115.64 108.73 1r21 s THR 26 Ca -0.01 -1.24 -0.12 0.00 -1.18 0.00 0.00 61.69 59.14 1r21 s THR 26 Cb 0.11 -2.02 -0.05 0.00 1.34 0.00 0.00 72.50 71.88 1r21 s THR 26 CO 0.50 0.25 0.23 0.00 -0.54 0.00 0.00 174.62 175.06 1r21 s LEU 28 N 1.38 2.67 0.06 0.00 2.96 -1.26 0.46 118.68 124.94 1r21 s LEU 28 Ca 0.10 -0.23 0.04 0.00 -0.22 0.00 0.00 54.13 53.82 1r21 s LEU 28 Cb -0.15 -1.54 -0.04 0.00 0.50 0.00 0.00 46.19 44.97 1r21 s LEU 28 CO 0.07 0.34 -0.04 -0.36 -1.32 0.00 0.00 176.35 175.04 1r21 s PHE 29 N -0.74 2.91 0.00 5.38 0.40 0.11 0.12 117.98 126.17 1r21 s PHE 29 Ca 0.12 -0.05 0.00 0.00 -0.60 0.00 0.00 56.93 56.40 1r21 s PHE 29 Cb -0.11 -1.55 0.00 0.00 0.51 0.00 0.00 43.02 41.88 1r21 s PHE 29 CO 0.01 0.43 0.00 0.41 0.70 0.00 0.00 175.22 176.77 1r21 n GLY 30 N 0.99 3.29 0.33 4.36 0.00 -1.05 -2.04 105.19 111.07 1r21 n GLY 30 Ca -0.13 -1.74 -0.07 0.00 0.00 0.00 0.00 46.02 44.08 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 1.15 -6.37 1.61 3.08 -1.53 -2.16 114.38 110.15 1r21 h ARG 31 Ca 0.00 -0.24 -0.59 0.00 0.07 0.00 0.00 59.98 59.22 1r21 h ARG 31 Cb 0.00 -0.17 0.17 0.00 0.08 0.00 0.00 29.97 30.05 1r21 h ARG 31 CO 0.00 0.97 -0.53 0.41 -1.07 0.00 0.00 179.97 179.75 1r21 n GLY 32 N -0.78 -1.80 0.30 0.04 0.00 -1.26 -4.70 105.19 97.00 1r21 n GLY 32 Ca 0.06 -0.11 -0.09 0.00 0.00 0.00 0.00 46.02 45.88 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 0.36 1.26 0.00 -0.61 2.10 -1.94 -2.06 117.51 116.62 1r21 h ILE 33 Ca -0.43 -1.18 0.00 0.00 1.08 0.00 0.00 64.86 64.33 1r21 h ILE 33 Cb 1.41 0.87 0.00 0.00 -1.09 0.00 0.00 36.82 38.01 1r21 h ILE 33 CO 0.47 0.42 0.13 -1.84 -1.08 0.00 0.00 178.15 176.25 1r21 n GLU 34 N -4.17 0.00 -2.71 2.19 0.28 -1.26 -4.43 120.64 110.54 1r21 n GLU 34 Ca 0.02 0.38 -0.43 0.00 -0.16 0.00 0.00 57.16 56.98 1r21 n GLU 34 Cb 0.36 -1.64 -0.03 0.00 1.43 0.00 0.00 31.44 31.57 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 7.48 0.52 -3.63 0.00 3.32 -0.90 -3.22 116.42 119.98 1r21 h ASP 36 Ca -0.21 -0.06 -0.73 0.00 0.02 0.00 0.00 57.03 56.06 1r21 h ASP 36 Cb 1.07 -0.13 -0.33 0.00 0.22 0.00 0.00 39.33 40.16 1r21 h ASP 36 CO 0.95 0.49 -0.06 -0.63 -1.72 0.00 0.00 179.24 178.26 1r21 s ILE 37 N -5.25 4.57 0.15 0.35 -1.09 0.33 -4.91 121.20 115.35 1r21 s ILE 37 Ca -0.08 -3.43 -0.31 0.00 -2.23 0.00 0.00 60.65 54.59 1r21 s ILE 37 Cb 0.16 -3.84 -0.09 0.00 -1.58 0.00 0.00 42.46 37.11 1r21 s ILE 37 CO 0.75 -1.04 1.46 -0.60 -1.23 0.00 0.00 174.94 174.28 1r21 s ARG 38 N -0.86 4.28 -0.11 2.79 3.52 -1.22 -2.52 118.95 124.82 1r21 s ARG 38 Ca 0.24 2.21 0.03 0.00 -0.13 0.00 0.00 55.73 58.08 1r21 s ARG 38 Cb -0.11 -3.20 0.01 0.00 -1.56 0.00 0.00 34.95 30.09 1r21 s ARG 38 CO -0.09 -0.50 -0.20 0.42 -0.81 0.00 0.00 175.30 174.12 1r21 s ILE 39 N 0.99 1.81 -1.09 4.11 1.01 -0.81 -4.89 121.20 122.32 1r21 s ILE 39 Ca 0.66 -0.85 -0.11 0.00 0.00 0.00 0.00 60.65 60.36 1r21 s ILE 39 Cb -0.40 -1.60 0.25 0.00 0.01 0.00 0.00 42.46 40.72 1r21 s ILE 39 CO 0.32 0.50 1.13 -1.10 0.00 0.00 0.00 174.94 175.79 1r21 s GLN 40 N 0.70 4.11 -0.24 2.79 -0.21 -1.26 -3.24 119.66 122.31 1r21 s GLN 40 Ca -0.12 -3.00 -0.07 0.00 0.02 0.00 0.00 55.36 52.20 1r21 s GLN 40 Cb -0.16 -4.64 0.11 0.00 1.00 0.00 0.00 33.01 29.32 1r21 s GLN 40 CO 0.02 -1.35 0.50 -1.17 -2.12 0.00 0.00 175.29 171.17 1r21 s LEU 41 N -0.53 -0.84 0.45 2.90 2.96 -1.26 -5.03 118.68 117.32 1r21 s LEU 41 Ca 0.31 1.10 0.21 0.00 -0.22 0.00 0.00 54.13 55.53 1r21 s LEU 41 Cb -0.09 1.67 1.18 0.00 0.50 0.00 0.00 46.19 49.45 1r21 s LEU 41 CO -0.07 -0.24 1.87 -0.65 -1.32 0.00 0.00 176.35 175.95 1r21 h PRO 42 N 8.11 0.29 -0.57 0.98 0.11 -2.02 -0.70 132.00 138.21 1r21 h PRO 42 Ca -0.17 -0.02 -0.06 0.00 0.11 0.00 0.00 66.00 65.86 1r21 h PRO 42 Cb 1.11 -0.07 -0.03 0.00 0.11 0.00 0.00 31.00 32.13 1r21 h PRO 42 CO 0.14 0.19 0.12 -0.39 -0.21 0.00 0.00 178.00 177.85 1r21 h VAL 43 N 0.30 1.24 -3.86 3.15 -1.51 -1.99 -3.43 116.25 110.15 1r21 h VAL 43 Ca 0.44 -0.88 -0.50 0.00 -1.23 0.00 0.00 66.70 64.53 1r21 h VAL 43 Cb 1.24 0.67 0.02 0.00 -2.13 0.00 0.00 31.29 31.10 1r21 h VAL 43 CO -0.13 0.33 0.46 -0.69 -1.23 0.00 0.00 177.57 176.31 1r21 s VAL 44 N -5.20 3.52 0.69 7.19 1.01 -0.27 -4.98 120.40 122.36 1r21 s VAL 44 Ca -0.10 1.40 -0.09 0.00 0.00 0.00 0.00 61.98 63.19 1r21 s VAL 44 Cb 0.15 -3.84 0.03 0.00 0.00 0.00 0.00 36.38 32.72 1r21 s VAL 44 CO 0.81 0.24 1.04 -0.44 0.00 0.00 0.00 175.10 176.75 1r21 s SER 45 N -1.09 5.23 0.25 3.32 0.01 -1.26 -4.64 113.70 115.51 1r21 s SER 45 Ca 0.49 0.83 -0.05 0.00 1.31 0.00 0.00 55.95 58.53 1r21 s SER 45 Cb -0.29 -1.61 0.26 0.00 0.21 0.00 0.00 66.02 64.59 1r21 s SER 45 CO 0.37 -1.40 1.85 0.11 0.41 0.00 0.00 173.24 174.58 1r21 h LYS 46 N -0.57 1.15 -2.07 12.44 1.57 -1.92 -3.05 116.57 124.12 1r21 h LYS 46 Ca -0.45 -0.16 -0.55 0.00 -1.87 0.00 0.00 60.65 57.62 1r21 h LYS 46 Cb 1.28 -0.21 -0.41 0.00 0.08 0.00 0.00 32.23 32.96 1r21 h LYS 46 CO 0.63 0.88 -0.80 1.04 -0.57 0.00 0.00 179.45 180.62 1r21 n GLN 47 N -4.32 2.67 0.07 3.15 6.02 -1.25 -3.83 117.38 119.89 1r21 n GLN 47 Ca 0.08 -4.42 -0.12 0.00 -0.01 0.00 0.00 57.00 52.53 1r21 n GLN 47 Cb 0.13 -2.08 -0.07 0.00 1.02 0.00 0.00 30.24 29.24 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 2.93 -0.09 -3.50 1.08 2.76 -1.30 -3.39 115.15 113.65 1r21 h HIS 48 Ca 0.13 -0.00 -0.05 0.00 -2.20 0.00 0.00 60.37 58.26 1r21 h HIS 48 Cb 0.69 0.03 -0.11 0.00 1.55 0.00 0.00 27.41 29.57 1r21 h HIS 48 CO 0.74 -0.05 -0.09 0.00 -1.30 0.00 0.00 177.93 177.23 1r21 s LYS 50 N -3.91 0.02 -0.46 0.00 2.20 -0.62 0.06 119.74 117.02 1r21 s LYS 50 Ca 0.12 0.28 -0.12 0.00 -0.36 0.00 0.00 55.97 55.89 1r21 s LYS 50 Cb 0.00 -0.22 0.09 0.00 -1.51 0.00 0.00 37.83 36.19 1r21 s LYS 50 CO -0.01 -0.17 0.35 0.42 -0.36 0.00 0.00 175.35 175.58 1r21 s ILE 51 N 1.15 4.68 0.04 5.43 1.09 0.17 0.28 121.20 134.04 1r21 s ILE 51 Ca -0.09 -1.37 -0.23 0.00 -1.10 0.00 0.00 60.65 57.86 1r21 s ILE 51 Cb -0.12 -3.89 -0.06 0.00 -1.06 0.00 0.00 42.46 37.33 1r21 s ILE 51 CO -0.04 -0.62 0.70 -0.70 -0.10 0.00 0.00 174.94 174.17 1r21 s GLU 52 N 1.51 4.42 -0.19 2.79 2.12 0.75 -1.60 118.70 128.50 1r21 s GLU 52 Ca 0.04 0.94 -0.18 0.00 0.36 0.00 0.00 54.97 56.13 1r21 s GLU 52 Cb -0.25 -3.34 -0.03 0.00 0.26 0.00 0.00 34.13 30.77 1r21 s GLU 52 CO 0.03 0.36 0.51 -1.50 -0.54 0.00 0.00 175.26 174.12 1r21 s ILE 53 N -0.27 5.12 0.01 -3.70 1.10 -0.98 0.22 121.20 122.70 1r21 s ILE 53 Ca 0.35 0.94 0.05 0.00 -0.51 0.00 0.00 60.65 61.48 1r21 s ILE 53 Cb -0.20 -3.83 -0.03 0.00 0.15 0.00 0.00 42.46 38.54 1r21 s ILE 53 CO 0.21 0.19 -0.12 -1.00 -2.11 0.00 0.00 174.94 172.11 1r21 s HIS 54 N 1.53 2.73 0.21 3.50 3.76 0.50 -4.94 115.29 122.57 1r21 s HIS 54 Ca 0.24 -0.14 -0.11 0.00 -0.15 0.00 0.00 55.06 54.89 1r21 s HIS 54 Cb -0.15 -1.55 0.27 0.00 1.11 0.00 0.00 32.58 32.26 1r21 s HIS 54 CO 0.10 0.30 1.29 0.39 -0.85 0.00 0.00 174.74 175.97 1r21 n GLU 55 N 1.65 -0.15 0.13 1.40 -0.58 -1.26 -0.88 120.64 120.96 1r21 n GLU 55 Ca -0.16 1.29 -0.21 0.00 -0.42 0.00 0.00 57.16 57.65 1r21 n GLU 55 Cb 0.52 -1.92 -0.15 0.00 -0.57 0.00 0.00 31.44 29.33 1r21 n GLU 55 CO 0.00 0.00 0.00 0.37 -0.48 0.00 0.00 177.13 177.02 1r21 h GLN 56 N 0.00 0.45 0.00 3.49 5.75 -2.03 -3.49 115.11 119.29 1r21 h GLN 56 Ca 0.33 -0.76 -0.02 0.00 -0.15 0.00 0.00 58.65 58.05 1r21 h GLN 56 Cb 0.54 0.28 -0.00 0.00 1.07 0.00 0.00 27.48 29.37 1r21 h GLN 56 CO -0.84 1.36 0.00 0.39 -2.65 0.00 0.00 178.83 177.09 1r21 n GLU 57 N -3.66 0.10 -4.28 1.69 1.02 -0.06 -5.07 120.64 110.39 1r21 n GLU 57 Ca -0.14 -0.31 -0.33 0.00 -0.02 0.00 0.00 57.16 56.37 1r21 n GLU 57 Cb 1.07 0.32 -0.09 0.00 -0.02 0.00 0.00 31.44 32.73 1r21 n GLU 57 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1r21 s ALA 58 N -1.47 3.29 -0.05 0.62 0.00 -1.26 0.19 121.76 123.07 1r21 s ALA 58 Ca 0.03 -0.95 0.04 0.00 0.00 0.00 0.00 51.96 51.08 1r21 s ALA 58 Cb -0.00 -1.34 -0.00 0.00 0.00 0.00 0.00 23.12 21.77 1r21 s ALA 58 CO 0.02 0.65 -0.19 0.42 0.00 0.00 0.00 175.76 176.66 1r21 s ILE 59 N -1.09 1.56 0.44 0.00 1.09 0.59 -2.13 121.20 121.66 1r21 s ILE 59 Ca 0.20 -0.78 -0.17 0.00 -1.10 0.00 0.00 60.65 58.80 1r21 s ILE 59 Cb -0.12 -1.34 -0.09 0.00 -1.06 0.00 0.00 42.46 39.86 1r21 s ILE 59 CO 0.10 0.45 0.89 -0.22 -0.10 0.00 0.00 174.94 176.06 1r21 s LEU 60 N 0.05 3.84 -0.43 2.97 0.20 -0.78 0.27 118.68 124.80 1r21 s LEU 60 Ca -0.05 1.48 0.05 0.00 0.69 0.00 0.00 54.13 56.30 1r21 s LEU 60 Cb -0.12 -4.36 0.18 0.00 -0.43 0.00 0.00 46.19 41.46 1r21 s LEU 60 CO 0.03 -0.42 0.45 1.41 -0.29 0.00 0.00 176.35 177.53 1r21 n HIS 61 N -1.02 -1.52 -2.26 5.38 8.25 0.82 -2.95 115.22 121.92 1r21 n HIS 61 Ca 0.05 -2.91 -0.42 0.00 -0.26 0.00 0.00 57.72 54.19 1r21 n HIS 61 Cb 0.54 0.48 -0.03 0.00 1.12 0.00 0.00 29.99 32.10 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 0.04 6.94 -0.00 0.41 3.84 -1.26 -1.60 114.94 123.31 1r21 s ASN 62 Ca 0.33 2.31 0.08 0.00 0.21 0.00 0.00 52.86 55.79 1r21 s ASN 62 Cb 0.05 -2.60 -0.11 0.00 -0.55 0.00 0.00 41.25 38.04 1r21 s ASN 62 CO -0.16 -0.51 0.28 0.49 -2.79 0.00 0.00 177.10 174.40 1r21 n PHE 63 N 2.99 0.00 -2.49 0.43 3.72 -0.98 -4.75 117.46 116.38 1r21 n PHE 63 Ca 0.07 0.00 -0.35 0.00 -0.05 0.00 0.00 57.45 57.12 1r21 n PHE 63 Cb 0.43 -0.08 -0.03 0.00 -0.94 0.00 0.00 39.48 38.86 1r21 n PHE 63 CO 0.00 0.00 0.00 -1.54 -0.05 0.00 0.00 176.76 175.17 1r21 s SER 64 N -2.28 6.34 0.02 4.37 1.04 -1.20 -4.99 113.70 117.00 1r21 s SER 64 Ca 0.00 2.01 -0.04 0.00 0.48 0.00 0.00 55.95 58.40 1r21 s SER 64 Cb 0.06 -2.57 -0.02 0.00 0.10 0.00 0.00 66.02 63.59 1r21 s SER 64 CO 0.34 -0.79 -0.09 -1.20 0.98 0.00 0.00 173.24 172.49 1r21 n SER 65 N -0.79 1.27 0.05 7.02 7.64 -1.26 -4.41 113.62 123.13 1r21 n SER 65 Ca 0.09 0.18 0.00 0.00 1.01 0.00 0.00 58.87 60.15 1r21 n SER 65 Cb 0.51 -0.42 0.32 0.00 -1.01 0.00 0.00 64.21 63.61 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 -0.24 1.20 -2.88 0.44 1.35 -2.02 -3.32 112.91 107.43 1r21 h THR 66 Ca -0.01 -0.87 -0.61 0.00 -0.55 0.00 0.00 66.41 64.37 1r21 h THR 66 Cb 0.30 1.13 -0.41 0.00 -1.73 0.00 0.00 68.15 67.44 1r21 h THR 66 CO -0.01 0.28 -0.71 0.54 -0.25 0.00 0.00 175.52 175.37 1r21 s ASN 67 N -6.81 3.68 0.43 5.36 4.22 -1.26 -5.11 114.94 115.45 1r21 s ASN 67 Ca -0.06 -3.41 -0.23 0.00 -2.14 0.00 0.00 52.86 47.02 1r21 s ASN 67 Cb 0.15 -1.21 -0.09 0.00 1.28 0.00 0.00 41.25 41.38 1r21 s ASN 67 CO 0.75 -0.14 1.05 -2.16 -2.04 0.00 0.00 177.10 174.56 1r21 s PRO 68 N -0.71 4.01 0.87 3.55 0.04 -1.25 -4.69 135.00 136.83 1r21 s PRO 68 Ca 0.26 1.47 -0.11 0.00 0.04 0.00 0.00 61.00 62.66 1r21 s PRO 68 Cb -0.06 -2.38 0.12 0.00 0.04 0.00 0.00 34.50 32.22 1r21 s PRO 68 CO -0.14 -0.27 1.10 0.99 0.04 0.00 0.00 177.00 178.72 1r21 s THR 69 N -1.76 2.74 0.04 1.26 2.01 -1.26 -4.79 115.64 113.88 1r21 s THR 69 Ca 0.61 0.24 0.04 0.00 0.31 0.00 0.00 61.69 62.90 1r21 s THR 69 Cb -0.20 -2.61 -0.02 0.00 0.01 0.00 0.00 72.50 69.68 1r21 s THR 69 CO 0.25 -0.31 -0.12 -1.10 -0.69 0.00 0.00 174.62 172.65 1r21 s GLN 70 N -4.83 0.79 -0.06 4.92 -0.21 0.47 -2.31 119.66 118.42 1r21 s GLN 70 Ca 0.64 -0.76 0.03 0.00 0.02 0.00 0.00 55.36 55.29 1r21 s GLN 70 Cb -0.19 -0.75 0.01 0.00 1.00 0.00 0.00 33.01 33.08 1r21 s GLN 70 CO 0.57 0.18 -0.15 0.08 -2.12 0.00 0.00 175.29 173.85 1r21 s VAL 71 N -0.99 1.30 -0.94 1.09 1.01 -0.99 0.14 120.40 121.02 1r21 s VAL 71 Ca -0.01 -0.60 0.00 0.00 0.00 0.00 0.00 61.98 61.36 1r21 s VAL 71 Cb -0.08 -1.16 0.00 0.00 0.00 0.00 0.00 36.38 35.14 1r21 s VAL 71 CO 0.01 0.39 0.00 0.59 0.00 0.00 0.00 175.10 176.09 1r21 n ASN 72 N 3.55 -3.07 0.00 3.32 5.03 -0.46 0.11 115.26 123.75 1r21 n ASN 72 Ca -0.21 0.25 0.00 0.00 0.87 0.00 0.00 54.58 55.49 1r21 n ASN 72 Cb 0.52 -2.76 0.00 0.00 -1.02 0.00 0.00 39.78 36.52 1r21 n ASN 72 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 1r21 n GLY 73 N -0.52 1.28 3.94 7.41 0.00 -1.26 -5.05 105.19 110.99 1r21 n GLY 73 Ca -0.11 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.64 1r21 n GLY 73 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1r21 s SER 74 N -2.97 4.14 -0.08 1.61 1.04 0.31 -5.07 113.70 112.68 1r21 s SER 74 Ca 0.00 0.24 -0.01 0.00 0.48 0.00 0.00 55.95 56.66 1r21 s SER 74 Cb 0.00 -0.62 -0.03 0.00 0.10 0.00 0.00 66.02 65.47 1r21 s SER 74 CO 0.00 -2.05 -0.03 -0.69 0.98 0.00 0.00 173.24 171.45 1r21 s VAL 75 N -3.46 4.03 -0.29 5.02 1.01 -1.26 -2.36 120.40 123.10 1r21 s VAL 75 Ca 0.66 -0.35 -0.08 0.00 0.00 0.00 0.00 61.98 62.20 1r21 s VAL 75 Cb -0.07 -2.68 -0.01 0.00 0.00 0.00 0.00 36.38 33.62 1r21 s VAL 75 CO 0.48 0.60 0.12 -0.63 0.00 0.00 0.00 175.10 175.67 1r21 s ILE 76 N -0.83 4.41 -1.33 2.22 1.01 -0.98 -4.90 121.20 120.80 1r21 s ILE 76 Ca 0.13 -0.40 0.11 0.00 0.00 0.00 0.00 60.65 60.49 1r21 s ILE 76 Cb -0.11 -3.21 0.14 0.00 0.01 0.00 0.00 42.46 39.29 1r21 s ILE 76 CO 0.02 0.14 0.96 -0.90 0.00 0.00 0.00 174.94 175.16 1r21 n ASP 77 N 4.95 2.19 -3.68 3.58 5.75 -1.26 -4.42 116.55 123.66 1r21 n ASP 77 Ca -0.15 -1.60 -0.01 0.00 -0.01 0.00 0.00 54.79 53.02 1r21 n ASP 77 Cb 0.49 -0.06 -0.01 0.00 -1.03 0.00 0.00 41.12 40.52 1r21 n ASP 77 CO 0.00 0.00 0.00 -1.83 -0.11 0.00 0.00 177.20 175.26 1r21 s GLU 78 N -0.97 0.77 0.32 0.11 -1.05 -1.26 -5.09 118.70 111.52 1r21 s GLU 78 Ca 0.16 -0.42 -0.29 0.00 -0.15 0.00 0.00 54.97 54.27 1r21 s GLU 78 Cb 0.10 0.26 -0.13 0.00 -0.44 0.00 0.00 34.13 33.93 1r21 s GLU 78 CO 0.15 -0.35 1.31 -2.30 0.95 0.00 0.00 175.26 175.02 1r21 n PRO 79 N -0.47 2.10 -4.11 -4.83 -0.02 -1.26 -4.73 135.00 121.68 1r21 n PRO 79 Ca -0.07 0.74 -0.09 0.00 -2.02 0.00 0.00 63.50 62.05 1r21 n PRO 79 Cb 0.62 -2.34 -0.10 0.00 -0.02 0.00 0.00 33.50 31.66 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 -0.85 0.45 0.12 -1.45 -7.23 -1.15 -5.00 120.40 105.29 1r21 s VAL 80 Ca 0.58 -1.69 -0.29 0.00 -1.81 0.00 0.00 61.98 58.78 1r21 s VAL 80 Cb -0.59 -1.36 -0.06 0.00 0.56 0.00 0.00 36.38 34.93 1r21 s VAL 80 CO 0.59 -0.82 0.90 -0.60 -0.31 0.00 0.00 175.10 174.86 1r21 s ARG 81 N -3.37 4.67 -0.17 4.82 3.52 -1.26 -1.86 118.95 125.30 1r21 s ARG 81 Ca 0.05 1.36 -0.04 0.00 -0.13 0.00 0.00 55.73 56.96 1r21 s ARG 81 Cb 0.03 -3.35 -0.03 0.00 -1.56 0.00 0.00 34.95 30.05 1r21 s ARG 81 CO -0.06 0.31 -0.02 -0.51 -0.81 0.00 0.00 175.30 174.20 1r21 s LEU 82 N -0.30 3.23 0.53 -0.88 1.43 -0.90 -4.93 118.68 116.86 1r21 s LEU 82 Ca 0.43 -0.17 -0.07 0.00 -1.03 0.00 0.00 54.13 53.29 1r21 s LEU 82 Cb -0.23 -1.79 -0.04 0.00 0.03 0.00 0.00 46.19 44.16 1r21 s LEU 82 CO 0.28 0.12 0.87 -0.54 0.23 0.00 0.00 176.35 177.32 1r21 s LYS 83 N 0.64 3.56 0.18 1.70 1.02 -1.26 -4.13 119.74 121.45 1r21 s LYS 83 Ca -0.02 0.40 -0.31 0.00 0.02 0.00 0.00 55.97 56.06 1r21 s LYS 83 Cb -0.14 -2.27 -0.10 0.00 -0.52 0.00 0.00 37.83 34.80 1r21 s LYS 83 CO 0.02 -0.34 1.53 -1.58 -0.92 0.00 0.00 175.35 174.06 1r21 s HIS 84 N -2.90 3.06 0.00 3.18 5.65 -1.26 -2.08 115.29 120.94 1r21 s HIS 84 Ca 0.50 0.74 0.00 0.00 0.25 0.00 0.00 55.06 56.55 1r21 s HIS 84 Cb -0.11 -3.89 0.00 0.00 -1.18 0.00 0.00 32.58 27.41 1r21 s HIS 84 CO 0.48 -3.18 0.00 0.41 -0.65 0.00 0.00 174.74 171.80 1r21 n GLY 85 N 3.38 0.70 3.77 1.59 0.00 -0.06 -5.01 105.19 109.56 1r21 n GLY 85 Ca 0.12 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.84 1r21 n GLY 85 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1r21 s ASP 86 N -2.19 4.14 -0.06 1.61 1.01 -0.89 -4.82 116.67 115.47 1r21 s ASP 86 Ca 0.00 1.41 0.04 0.00 0.71 0.00 0.00 52.55 54.72 1r21 s ASP 86 Cb 0.00 -2.13 -0.00 0.00 1.01 0.00 0.00 42.92 41.80 1r21 s ASP 86 CO 0.00 -2.21 -0.20 0.54 0.21 0.00 0.00 175.17 173.52 1r21 s VAL 87 N -3.05 1.66 -0.14 -1.27 0.11 -1.26 -2.10 120.40 114.35 1r21 s VAL 87 Ca 0.62 -0.83 -0.04 0.00 -2.93 0.00 0.00 61.98 58.80 1r21 s VAL 87 Cb -0.16 -1.43 -0.03 0.00 -1.53 0.00 0.00 36.38 33.23 1r21 s VAL 87 CO 0.55 0.47 -0.01 -0.63 -3.33 0.00 0.00 175.10 172.15 1r21 s ILE 88 N 0.11 4.13 -0.08 7.04 1.01 0.13 -1.36 121.20 132.18 1r21 s ILE 88 Ca -0.07 -0.28 0.02 0.00 0.00 0.00 0.00 60.65 60.31 1r21 s ILE 88 Cb -0.14 -2.80 0.02 0.00 0.01 0.00 0.00 42.46 39.55 1r21 s ILE 88 CO 0.04 0.52 -0.11 -0.89 0.00 0.00 0.00 174.94 174.50 1r21 s THR 89 N 0.00 1.12 0.00 2.92 2.01 0.37 0.88 115.64 122.95 1r21 s THR 89 Ca 0.02 -0.44 0.00 0.00 0.31 0.00 0.00 61.69 61.58 1r21 s THR 89 Cb -0.13 -1.05 0.00 0.00 0.01 0.00 0.00 72.50 71.33 1r21 s THR 89 CO 0.02 0.36 0.00 -0.38 -0.69 0.00 0.00 174.62 173.93 1r21 n ILE 90 N 4.09 0.00 -0.15 1.82 5.41 0.27 0.18 119.36 130.98 1r21 n ILE 90 Ca -0.20 0.00 -0.08 0.00 1.00 0.00 0.00 62.75 63.46 1r21 n ILE 90 Cb 0.51 -0.05 0.00 0.00 -0.71 0.00 0.00 39.64 39.39 1r21 n ILE 90 CO 0.00 0.00 0.00 0.40 0.00 0.00 0.00 176.55 176.95 1r21 h ILE 91 N 0.00 1.19 0.00 1.39 2.04 -1.90 -3.38 117.51 116.85 1r21 h ILE 91 Ca 0.00 -0.56 0.00 0.00 1.00 0.00 0.00 64.86 65.30 1r21 h ILE 91 Cb 0.00 0.73 0.00 0.00 -0.74 0.00 0.00 36.82 36.81 1r21 h ILE 91 CO 0.00 0.21 -0.34 -0.67 0.00 0.00 0.00 178.15 177.35 1r21 n ASP 92 N -4.63 0.00 -4.18 1.72 2.03 -1.26 -5.11 116.55 105.12 1r21 n ASP 92 Ca 0.01 -1.68 -0.11 0.00 0.52 0.00 0.00 54.79 53.53 1r21 n ASP 92 Cb 0.13 -0.14 -0.10 0.00 -0.72 0.00 0.00 41.12 40.29 1r21 n ASP 92 CO 0.00 0.00 0.00 -0.13 -1.92 0.00 0.00 177.20 175.15 1r21 s ARG 93 N 0.00 0.91 0.03 -0.67 0.52 -1.26 -5.07 118.95 113.41 1r21 s ARG 93 Ca 0.00 -1.40 0.03 0.00 -0.52 0.00 0.00 55.73 53.84 1r21 s ARG 93 Cb 0.00 -0.10 -0.02 0.00 0.52 0.00 0.00 34.95 35.35 1r21 s ARG 93 CO 0.00 -0.11 -0.11 -1.12 0.02 0.00 0.00 175.30 173.99 1r21 s SER 94 N -3.07 1.24 0.04 0.23 0.01 -1.26 -0.57 113.70 110.32 1r21 s SER 94 Ca 0.17 -0.41 0.04 0.00 1.31 0.00 0.00 55.95 57.07 1r21 s SER 94 Cb 0.06 -0.06 -0.02 0.00 0.21 0.00 0.00 66.02 66.21 1r21 s SER 94 CO -0.02 -0.02 -0.13 -0.36 0.41 0.00 0.00 173.24 173.12 1r21 s PHE 95 N -0.85 1.15 -0.10 2.43 0.40 0.25 -2.13 117.98 119.13 1r21 s PHE 95 Ca -0.01 -0.35 -0.02 0.00 -0.60 0.00 0.00 56.93 55.95 1r21 s PHE 95 Cb -0.07 -0.68 -0.03 0.00 0.51 0.00 0.00 43.02 42.74 1r21 s PHE 95 CO 0.01 0.02 -0.03 1.03 0.70 0.00 0.00 175.22 176.95 1r21 s ARG 96 N -1.11 3.10 -0.31 0.44 0.52 0.25 0.18 118.95 122.02 1r21 s ARG 96 Ca 0.01 -0.48 0.01 0.00 -0.52 0.00 0.00 55.73 54.75 1r21 s ARG 96 Cb -0.08 -2.76 0.08 0.00 0.52 0.00 0.00 34.95 32.71 1r21 s ARG 96 CO 0.01 0.57 0.00 -0.47 0.02 0.00 0.00 175.30 175.43 1r21 s TYR 97 N -0.52 3.46 -0.00 -0.53 5.04 -0.89 -2.21 117.35 121.69 1r21 s TYR 97 Ca 0.08 -2.44 0.02 0.00 -2.44 0.00 0.00 57.07 52.29 1r21 s TYR 97 Cb -0.12 -2.43 -0.01 0.00 0.35 0.00 0.00 41.96 39.75 1r21 s TYR 97 CO 0.02 -0.90 -0.07 -1.83 -1.34 0.00 0.00 175.55 171.44 1r21 s GLU 98 N 1.08 0.56 -0.16 4.97 -1.05 -1.19 -0.88 118.70 122.03 1r21 s GLU 98 Ca 0.00 -0.27 0.01 0.00 -0.15 0.00 0.00 54.97 54.56 1r21 s GLU 98 Cb -0.20 -0.53 0.00 0.00 -0.44 0.00 0.00 34.13 32.96 1r21 s GLU 98 CO -0.05 0.14 -0.16 -0.80 0.95 0.00 0.00 175.26 175.34 1r21 s ASN 99 N -0.22 3.53 0.00 0.83 0.01 -1.26 -2.41 114.94 115.42 1r21 s ASN 99 Ca 0.02 -0.51 0.08 0.00 -0.71 0.00 0.00 52.86 51.74 1r21 s ASN 99 Cb -0.03 -1.54 0.06 0.00 0.41 0.00 0.00 41.25 40.15 1r21 s ASN 99 CO -0.00 0.07 0.76 -0.62 -1.51 0.00 0.00 177.10 175.79